Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_acetonitrile.com Output=isavuconazole_2113413_APF_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-48417.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= 48419. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01010 SCF Done: E(RAPF) = -1753.54574723 A.U. after 19 cycles NFock= 19 Conv=0.95D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03685 -24.75991 -24.75984 -19.23465 -14.46896 Alpha occ. eigenvalues -- -14.40466 -14.40086 -14.38338 -14.36910 -10.32553 Alpha occ. eigenvalues -- -10.31273 -10.30274 -10.29619 -10.29041 -10.28688 Alpha occ. eigenvalues -- -10.28154 -10.27652 -10.27538 -10.27162 -10.26867 Alpha occ. eigenvalues -- -10.26122 -10.25842 -10.25543 -10.24783 -10.24705 Alpha occ. eigenvalues -- -10.24324 -10.23862 -10.23026 -10.22456 -10.20338 Alpha occ. eigenvalues -- -8.05187 -5.99818 -5.99447 -5.99233 -1.24888 Alpha occ. eigenvalues -- -1.24369 -1.11243 -1.09251 -1.01946 -0.93855 Alpha occ. eigenvalues -- -0.93574 -0.90674 -0.89246 -0.87168 -0.85406 Alpha occ. eigenvalues -- -0.85073 -0.82551 -0.79226 -0.79036 -0.76746 Alpha occ. eigenvalues -- -0.76065 -0.73696 -0.68811 -0.67546 -0.65113 Alpha occ. eigenvalues -- -0.64863 -0.63463 -0.62796 -0.61731 -0.60889 Alpha occ. eigenvalues -- -0.59143 -0.58083 -0.56632 -0.55867 -0.55196 Alpha occ. eigenvalues -- -0.54127 -0.53114 -0.51696 -0.51279 -0.50556 Alpha occ. eigenvalues -- -0.49062 -0.48425 -0.48074 -0.47377 -0.47045 Alpha occ. eigenvalues -- -0.46304 -0.45700 -0.45282 -0.44785 -0.44717 Alpha occ. eigenvalues -- -0.43939 -0.43694 -0.42883 -0.42584 -0.42244 Alpha occ. eigenvalues -- -0.41855 -0.39893 -0.39758 -0.38754 -0.38297 Alpha occ. eigenvalues -- -0.38026 -0.37636 -0.37289 -0.36157 -0.35189 Alpha occ. eigenvalues -- -0.34733 -0.33281 -0.32900 -0.32303 -0.31575 Alpha occ. eigenvalues -- -0.30696 -0.29747 -0.28757 -0.28118 -0.27044 Alpha occ. eigenvalues -- -0.26493 -0.24598 -0.19254 Alpha virt. eigenvalues -- -0.15588 -0.07498 -0.02652 -0.01818 -0.00176 Alpha virt. eigenvalues -- 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eigenvalues -- 0.58720 0.58827 0.59318 0.59640 0.60054 Alpha virt. eigenvalues -- 0.60406 0.61281 0.61722 0.62379 0.62628 Alpha virt. eigenvalues -- 0.63909 0.64362 0.65008 0.65387 0.65603 Alpha virt. eigenvalues -- 0.66150 0.66666 0.66692 0.67329 0.68177 Alpha virt. eigenvalues -- 0.70189 0.70565 0.70640 0.71470 0.72304 Alpha virt. eigenvalues -- 0.72360 0.73120 0.73932 0.74835 0.75873 Alpha virt. eigenvalues -- 0.76052 0.77042 0.77482 0.77826 0.78599 Alpha virt. eigenvalues -- 0.78729 0.79232 0.79823 0.80049 0.80559 Alpha virt. eigenvalues -- 0.82098 0.82452 0.82680 0.83214 0.83650 Alpha virt. eigenvalues -- 0.84034 0.84575 0.85991 0.86101 0.86586 Alpha virt. eigenvalues -- 0.86911 0.87743 0.87991 0.88655 0.89050 Alpha virt. eigenvalues -- 0.89782 0.90318 0.90828 0.91382 0.92427 Alpha virt. eigenvalues -- 0.92929 0.94033 0.94344 0.95167 0.96373 Alpha virt. eigenvalues -- 0.96916 0.98006 0.98931 0.99474 1.00705 Alpha virt. eigenvalues -- 1.01536 1.02736 1.04344 1.05490 1.06031 Alpha 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3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017409 4 O 0.000000 0.000000 0.004222 0.008247 -0.000000 0.002692 5 H 0.000000 0.000000 -0.000150 0.000305 -0.000000 -0.000026 6 N 0.000000 -0.041157 -0.029864 0.000011 0.000000 -0.000000 7 N 0.000000 -0.047682 0.003001 -0.000046 -0.000000 -0.000007 8 N 0.000000 0.005386 -0.040580 0.000143 -0.000000 0.000023 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001013 10 N 0.890820 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404167 0.005526 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006029 0.391042 0.000686 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001930 -0.000734 0.000000 -0.001304 14 C 0.000000 0.000003 -0.000254 -0.009158 0.000013 -0.023915 15 C -0.000000 0.000003 0.000094 -0.042266 0.000502 -0.008980 16 C 0.000000 0.000005 0.000047 0.360255 0.005081 -0.000220 17 C 0.000000 0.000001 0.000000 -0.017385 -0.043765 0.000008 18 C -0.000000 0.000000 0.000000 0.006006 0.367468 -0.000014 19 C -0.000000 0.000000 0.000000 0.000063 -0.031128 0.000186 20 C 0.000000 -0.000000 -0.000004 0.003341 0.002734 0.000103 21 C -0.000000 -0.000000 0.000036 0.000596 0.000002 0.349581 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027025 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 0.005069 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041149 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245853 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041214 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004660 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.658317 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507412 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.471356 0.000066 0.000000 -0.000001 34 H -0.000000 0.000000 0.000066 0.527569 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.544372 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.473287 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 -0.005414 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 0.000459 43 H -0.000000 0.000005 0.000984 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026258 0.000001 -0.000000 -0.000000 0.000092 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012091 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002879 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 0.004497 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029722 9 N 0.003743 0.000019 0.000001 -0.000003 0.016007 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 -0.000041 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 0.374112 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029423 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006089 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 0.001287 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000036 -0.000802 22 C 0.002397 -0.000001 -0.000000 0.000000 -0.000312 0.000148 23 C 0.361253 0.004315 0.000005 0.000001 0.000574 0.000000 24 C -0.006589 -0.010073 -0.000163 -0.000157 -0.011393 0.000000 25 C -0.004599 -0.034714 0.002556 0.002758 -0.039192 0.000000 26 C 0.002292 0.374026 -0.026724 0.000467 0.004347 0.000000 27 C 0.000071 -0.029482 0.380074 0.003832 0.000427 -0.000000 28 C 0.000001 0.003270 -0.038747 -0.039639 0.003381 0.000000 29 C 0.000001 0.000500 0.003743 0.380660 -0.032064 0.000000 30 C -0.000166 0.004236 0.000537 -0.027123 0.377650 -0.000000 31 C 0.000000 -0.000194 -0.005250 -0.005414 -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 0.000459 37 H 0.435165 0.002355 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002355 0.522392 -0.004072 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004072 0.508115 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.510166 -0.004005 0.000000 41 H -0.000008 -0.000127 0.000014 -0.004005 0.510275 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488410 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016878 43 1 S 0.000973 2 F -0.000000 3 F 0.000126 4 O -0.001372 5 H -0.000276 6 N 0.000109 7 N 0.002495 8 N -0.036227 9 N -0.000023 10 N 0.000000 11 C -0.000211 12 C -0.000933 13 C 0.387386 14 C -0.039910 15 C 0.005731 16 C 0.000008 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000017 21 C -0.002644 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 0.000984 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 -0.016878 43 H 0.499427 Mulliken charges: 1 1 S 0.416949 2 F -0.298614 3 F -0.306712 4 O -0.565252 5 H 0.357760 6 N -0.517261 7 N -0.288288 8 N -0.298555 9 N -0.502247 10 N -0.533260 11 C 0.186104 12 C 0.284785 13 C -0.073610 14 C 0.148807 15 C -0.016276 16 C -0.232354 17 C 0.345092 18 C -0.227813 19 C -0.186659 20 C 0.307651 21 C -0.076228 22 C 0.052100 23 C -0.355140 24 C 0.291723 25 C 0.053862 26 C -0.152731 27 C -0.115611 28 C 0.045961 29 C -0.110319 30 C -0.135753 31 C 0.287594 32 H 0.166088 33 H 0.192709 34 H 0.163294 35 H 0.154732 36 H 0.211840 37 H 0.230419 38 H 0.167535 39 H 0.179511 40 H 0.178061 41 H 0.174464 42 H 0.195585 43 H 0.200053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.416949 2 F -0.298614 3 F -0.306712 4 O -0.207491 6 N -0.517261 7 N -0.288288 8 N -0.298555 9 N -0.502247 10 N -0.533260 11 C 0.352192 12 C 0.477495 13 C 0.322028 14 C 0.148807 15 C -0.016276 16 C -0.069060 17 C 0.345092 18 C -0.073080 19 C -0.186659 20 C 0.307651 21 C 0.135612 22 C 0.052100 23 C -0.124720 24 C 0.291723 25 C 0.053862 26 C 0.014804 27 C 0.063901 28 C 0.045961 29 C 0.067742 30 C 0.038711 31 C 0.287594 Electronic spatial extent (au): = 101941.8075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3352 Y= -9.3611 Z= 5.9916 Tot= 11.1194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6252 YY= -315.1701 ZZ= -186.9252 XY= -8.8383 XZ= 38.7682 YZ= -40.3237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.6150 YY= -86.9299 ZZ= 41.3149 XY= -8.8383 XZ= 38.7682 YZ= -40.3237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.4516 YYY= -5636.9155 ZZZ= -5229.9895 XYY= -535.2891 XXY= -1395.8893 XXZ= -1151.3977 XZZ= 70.3929 YZZ= -2366.0034 YYZ= -2073.3945 XYZ= 198.3970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7801.6752 YYYY= -80709.6484 ZZZZ= -111391.6241 XXXY= -8336.0166 XXXZ= -5412.0006 YYYX= -10284.4521 YYYZ= -38210.2015 ZZZX= -868.1824 ZZZY= -52545.6529 XXYY= -12375.8126 XXZZ= -12445.4878 YYZZ= -36222.1558 XXYZ= -9012.2332 YYXZ= -929.3312 ZZXY= 42.9600 N-N= 2.800969924459D+03 E-N=-9.706780307244D+03 KE= 1.741025998180D+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 -0.001539379 0.001680892 0.005096160 2 9 -0.001890125 -0.002975622 -0.003120815 3 9 0.003210389 0.002910375 0.002883215 4 8 -0.002646077 0.002224170 -0.000004184 5 1 0.002744939 -0.001013790 -0.000348696 6 7 0.000358130 0.001559128 -0.002483365 7 7 -0.000008390 -0.001903939 -0.000348148 8 7 -0.000519872 -0.002246128 -0.001697336 9 7 -0.000625221 0.000229782 0.002806786 10 7 -0.000300756 0.000458002 0.001064306 11 6 0.000876454 0.001614846 -0.003478054 12 6 -0.001374076 0.000444589 0.005909139 13 6 0.001028035 0.000731388 0.004106738 14 6 -0.002096071 -0.004989064 -0.001681387 15 6 0.002943552 0.000684543 0.002934363 16 6 0.000661707 -0.001459835 -0.001723264 17 6 0.000883205 0.003647047 0.003377503 18 6 -0.001095482 -0.006819384 0.000104007 19 6 0.003252878 0.014965289 0.002626775 20 6 -0.007174173 -0.009487542 -0.007087248 21 6 0.000063042 0.000065379 0.002071428 22 6 0.000531584 -0.003418651 -0.002079710 23 6 0.002098597 -0.003786577 -0.006636820 24 6 0.000052246 0.006246983 -0.000897412 25 6 -0.000327895 0.000335544 0.000748659 26 6 0.000414624 -0.002071336 -0.000451281 27 6 -0.000290910 -0.000784052 0.001658682 28 6 0.000359789 -0.000733782 -0.001155927 29 6 -0.000263465 0.002378322 0.000088714 30 6 0.000022243 0.000448326 -0.000212605 31 6 0.000481499 -0.000600178 -0.001750363 32 1 0.000080809 0.000083097 -0.000075536 33 1 0.000121359 0.000606959 0.000312178 34 1 -0.000437198 0.000168378 0.001040619 35 1 0.000119901 0.000029594 -0.000647118 36 1 0.000382252 0.000189239 -0.000008385 37 1 0.000297561 -0.000135234 -0.000385722 38 1 -0.000293162 0.000671069 0.000467591 39 1 0.000196170 -0.000188529 -0.000795877 40 1 0.000179349 -0.000317721 -0.000567540 41 1 -0.000286406 0.000319079 0.000785024 42 1 0.000124952 -0.000583834 0.000361041 43 1 -0.000316609 0.000823176 -0.000806135 ------------------------------------------------------------------- Cartesian Forces: Max 0.014965289 RMS 0.002663595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008965046 RMS 0.001412276 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=-1.69312148D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03745034 RMS(Int)= 0.00060498 Iteration 2 RMS(Cart)= 0.00094951 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00185 0.00000 -0.00667 -0.00667 3.35549 R2 3.21325 -0.00588 0.00000 -0.01648 -0.01649 3.19676 R3 2.53268 0.00461 0.00000 0.00804 0.00804 2.54072 R4 2.56648 0.00519 0.00000 0.00971 0.00971 2.57618 R5 1.83319 -0.00254 0.00000 -0.00474 -0.00474 1.82844 R6 2.67100 -0.00118 0.00000 -0.00271 -0.00271 2.66829 R7 2.56896 0.00015 0.00000 0.00067 0.00067 2.56963 R8 2.48814 0.00458 0.00000 0.00742 0.00742 2.49556 R9 2.55593 0.00136 0.00000 0.00212 0.00212 2.55805 R10 2.49439 0.00049 0.00000 0.00086 0.00086 2.49526 R11 2.55234 -0.00309 0.00000 -0.00587 -0.00588 2.54647 R12 2.71914 0.00161 0.00000 0.00404 0.00404 2.72318 R13 2.52694 0.00141 0.00000 0.00251 0.00252 2.52946 R14 2.54292 -0.00324 0.00000 -0.00569 -0.00568 2.53723 R15 2.19652 0.00120 0.00000 0.00095 0.00095 2.19746 R16 2.04435 0.00012 0.00000 0.00032 0.00032 2.04467 R17 2.04267 -0.00037 0.00000 -0.00102 -0.00102 2.04165 R18 2.92456 0.00013 0.00000 0.00047 0.00047 2.92503 R19 2.05777 -0.00048 0.00000 -0.00137 -0.00137 2.05640 R20 2.06832 -0.00114 0.00000 -0.00332 -0.00332 2.06501 R21 2.96934 0.00031 0.00000 0.00117 0.00117 2.97051 R22 2.78820 -0.00007 0.00000 -0.00019 -0.00019 2.78801 R23 2.64325 -0.00072 0.00000 -0.00187 -0.00190 2.64135 R24 2.63842 0.00099 0.00000 0.00222 0.00221 2.64063 R25 2.62351 -0.00031 0.00000 -0.00103 -0.00106 2.62245 R26 2.04821 -0.00022 0.00000 -0.00062 -0.00062 2.04758 R27 2.64528 0.00067 0.00000 0.00138 0.00139 2.64667 R28 2.58918 0.00589 0.00000 0.01180 0.01184 2.60101 R29 2.05761 0.00031 0.00000 0.00087 0.00087 2.05849 R30 2.57496 0.00226 0.00000 0.00463 0.00466 2.57962 R31 2.62193 -0.00237 0.00000 -0.00494 -0.00494 2.61699 R32 2.05004 0.00019 0.00000 0.00053 0.00053 2.05057 R33 2.63468 0.00432 0.00000 0.00921 0.00921 2.64389 R34 2.04412 -0.00015 0.00000 -0.00042 -0.00042 2.04369 R35 2.78136 -0.00011 0.00000 -0.00030 -0.00030 2.78106 R36 2.64824 0.00057 0.00000 0.00126 0.00125 2.64949 R37 2.64912 0.00097 0.00000 0.00210 0.00210 2.65122 R38 2.61902 -0.00044 0.00000 -0.00088 -0.00088 2.61814 R39 2.05199 -0.00076 0.00000 -0.00213 -0.00213 2.04986 R40 2.64863 0.00068 0.00000 0.00152 0.00152 2.65015 R41 2.05082 -0.00052 0.00000 -0.00145 -0.00145 2.04937 R42 2.64891 0.00066 0.00000 0.00145 0.00145 2.65036 R43 2.70280 -0.00071 0.00000 -0.00174 -0.00174 2.70106 R44 2.61872 -0.00089 0.00000 -0.00188 -0.00188 2.61684 R45 2.05103 -0.00042 0.00000 -0.00117 -0.00117 2.04987 R46 2.04980 -0.00044 0.00000 -0.00124 -0.00124 2.04856 A1 1.55201 -0.00025 0.00000 -0.00160 -0.00163 1.55038 A2 1.88766 0.00270 0.00000 0.01670 0.01670 1.90436 A3 1.78530 0.00113 0.00000 0.00650 0.00650 1.79181 A4 1.78219 0.00223 0.00000 0.00827 0.00828 1.79047 A5 1.91404 -0.00018 0.00000 -0.00165 -0.00165 1.91239 A6 2.10557 0.00155 0.00000 0.00668 0.00668 2.11226 A7 2.26280 -0.00137 0.00000 -0.00493 -0.00493 2.25787 A8 1.96190 -0.00169 0.00000 -0.00627 -0.00627 1.95563 A9 2.01567 -0.00257 0.00000 -0.01046 -0.01046 2.00521 A10 2.14806 0.00132 0.00000 0.00544 0.00544 2.15350 A11 2.11943 0.00125 0.00000 0.00503 0.00502 2.12445 A12 1.92754 -0.00061 0.00000 -0.00266 -0.00267 1.92487 A13 2.21295 0.00087 0.00000 0.00484 0.00484 2.21779 A14 2.14270 -0.00026 0.00000 -0.00218 -0.00218 2.14052 A15 1.96869 -0.00179 0.00000 -0.00801 -0.00800 1.96069 A16 1.87358 0.00076 0.00000 0.00486 0.00487 1.87845 A17 1.91111 0.00029 0.00000 -0.00081 -0.00081 1.91029 A18 1.91851 0.00047 0.00000 0.00300 0.00300 1.92151 A19 1.87915 0.00073 0.00000 0.00312 0.00311 1.88227 A20 1.91263 -0.00046 0.00000 -0.00220 -0.00220 1.91043 A21 1.83454 -0.00006 0.00000 0.00042 0.00046 1.83500 A22 1.94173 0.00019 0.00000 0.00749 0.00747 1.94920 A23 1.95143 0.00099 0.00000 0.01002 0.01001 1.96144 A24 1.92831 0.00029 0.00000 -0.00220 -0.00225 1.92605 A25 1.95608 -0.00142 0.00000 -0.01388 -0.01389 1.94218 A26 1.85374 0.00001 0.00000 -0.00179 -0.00189 1.85185 A27 2.09089 -0.00075 0.00000 -0.00253 -0.00252 2.08836 A28 2.11717 0.00160 0.00000 0.00680 0.00680 2.12398 A29 2.07333 -0.00085 0.00000 -0.00419 -0.00420 2.06913 A30 2.08784 -0.00097 0.00000 -0.00601 -0.00610 2.08174 A31 2.12868 -0.00002 0.00000 0.00048 0.00044 2.12912 A32 2.06364 0.00102 0.00000 0.00698 0.00694 2.07059 A33 2.07147 -0.00146 0.00000 -0.00476 -0.00483 2.06664 A34 2.09116 0.00026 0.00000 0.00207 0.00201 2.09317 A35 2.11837 0.00123 0.00000 0.00401 0.00394 2.12231 A36 2.03853 0.00337 0.00000 0.01560 0.01558 2.05412 A37 2.08352 -0.00183 0.00000 -0.00804 -0.00814 2.07538 A38 2.15815 -0.00150 0.00000 -0.00597 -0.00607 2.15208 A39 2.15683 -0.00897 0.00000 -0.03432 -0.03420 2.12263 A40 2.07714 -0.00263 0.00000 -0.01064 -0.01066 2.06647 A41 2.11906 -0.00356 0.00000 -0.01434 -0.01437 2.10470 A42 2.08591 0.00620 0.00000 0.02520 0.02524 2.11115 A43 2.23282 0.00029 0.00000 0.00137 0.00134 2.23416 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-0.00286 -0.00286 2.09910 A63 2.08886 0.00102 0.00000 0.00556 0.00556 2.09442 A64 2.08964 0.00155 0.00000 0.00640 0.00640 2.09605 A65 2.09481 -0.00056 0.00000 -0.00237 -0.00237 2.09245 A66 2.09873 -0.00098 0.00000 -0.00403 -0.00403 2.09469 A67 2.09374 -0.00108 0.00000 -0.00469 -0.00469 2.08905 A68 2.08823 0.00109 0.00000 0.00572 0.00571 2.09395 A69 2.10121 -0.00000 0.00000 -0.00103 -0.00103 2.10019 A70 2.10695 -0.00013 0.00000 -0.00045 -0.00045 2.10649 A71 2.07305 0.00086 0.00000 0.00514 0.00514 2.07820 A72 2.10319 -0.00073 0.00000 -0.00469 -0.00469 2.09850 A73 3.13997 0.00011 0.00000 0.00582 0.00582 3.14580 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00012 0.00000 -0.00838 -0.00838 -0.01219 D2 3.09026 -0.00036 0.00000 -0.01827 -0.01832 3.07194 D3 -0.00398 0.00018 0.00000 0.01089 0.01086 0.00688 D4 3.12623 0.00013 0.00000 0.00638 0.00636 3.13259 D5 -2.91536 -0.00038 0.00000 0.00500 0.00500 -2.91036 D6 -0.82793 0.00002 0.00000 0.00659 0.00657 -0.82136 D7 1.24156 0.00082 0.00000 0.01594 0.01597 1.25753 D8 0.00326 -0.00009 0.00000 -0.00317 -0.00316 0.00010 D9 3.13743 -0.00006 0.00000 -0.00230 -0.00230 3.13513 D10 -0.00592 0.00004 0.00000 0.00180 0.00181 -0.00411 D11 3.13374 0.00016 0.00000 0.00604 0.00605 3.13980 D12 -0.00440 -0.00006 0.00000 -0.00175 -0.00176 -0.00616 D13 -3.10779 -0.00006 0.00000 -0.00418 -0.00419 -3.11198 D14 0.00069 0.00009 0.00000 0.00310 0.00308 0.00377 D15 -3.13361 0.00006 0.00000 0.00223 0.00223 -3.13138 D16 0.00688 -0.00000 0.00000 -0.00011 -0.00011 0.00677 D17 -3.13288 -0.00012 0.00000 -0.00415 -0.00414 -3.13701 D18 3.10578 0.00009 0.00000 0.00294 0.00293 3.10871 D19 -0.03398 -0.00003 0.00000 -0.00110 -0.00110 -0.03507 D20 1.78485 0.00001 0.00000 0.00079 0.00078 1.78563 D21 -0.33109 0.00002 0.00000 -0.00130 -0.00130 -0.33239 D22 -2.40616 -0.00003 0.00000 -0.00102 -0.00102 -2.40718 D23 -1.31001 -0.00004 0.00000 -0.00234 -0.00235 -1.31236 D24 2.85723 -0.00004 0.00000 -0.00443 -0.00442 2.85280 D25 0.78216 -0.00009 0.00000 -0.00415 -0.00415 0.77801 D26 0.01084 0.00003 0.00000 0.00335 0.00333 0.01417 D27 -3.08508 0.00021 0.00000 0.01266 0.01263 -3.07244 D28 -0.01428 0.00013 0.00000 0.00531 0.00529 -0.00899 D29 3.14008 0.00006 0.00000 0.00025 0.00022 3.14030 D30 1.14233 -0.00014 0.00000 -0.00298 -0.00299 1.13934 D31 -0.95401 -0.00048 0.00000 -0.01098 -0.01097 -0.96498 D32 -3.01762 0.00022 0.00000 0.00163 0.00162 -3.01599 D33 -3.05064 -0.00003 0.00000 -0.00001 -0.00002 -3.05066 D34 1.13621 -0.00037 0.00000 -0.00801 -0.00800 1.12821 D35 -0.92740 0.00034 0.00000 0.00460 0.00459 -0.92281 D36 -0.96816 0.00012 0.00000 0.00090 0.00089 -0.96726 D37 -3.06450 -0.00022 0.00000 -0.00710 -0.00708 -3.07158 D38 1.15508 0.00049 0.00000 0.00551 0.00551 1.16059 D39 -0.06835 0.00063 0.00000 0.06722 0.06722 -0.00113 D40 3.13839 0.00061 0.00000 0.06594 0.06593 -3.07886 D41 1.96239 0.00084 0.00000 0.07094 0.07095 2.03334 D42 -1.11406 0.00083 0.00000 0.06966 0.06966 -1.04440 D43 -2.19563 -0.00070 0.00000 0.05175 0.05175 -2.14388 D44 1.01111 -0.00072 0.00000 0.05047 0.05046 1.06157 D45 0.11940 -0.00021 0.00000 0.00652 0.00649 0.12590 D46 -3.00547 -0.00046 0.00000 -0.00784 -0.00786 -3.01332 D47 -1.93535 0.00015 0.00000 0.00852 0.00855 -1.92680 D48 1.22297 -0.00010 0.00000 -0.00584 -0.00580 1.21717 D49 2.24049 0.00061 0.00000 0.02041 0.02040 2.26089 D50 -0.88438 0.00036 0.00000 0.00606 0.00605 -0.87833 D51 -3.10331 -0.00013 0.00000 -0.00734 -0.00734 -3.11066 D52 -0.04668 0.00036 0.00000 0.01333 0.01332 -0.03336 D53 -0.02523 -0.00003 0.00000 -0.00569 -0.00569 -0.03092 D54 3.03141 0.00046 0.00000 0.01499 0.01498 3.04638 D55 0.06554 -0.00003 0.00000 -0.00217 -0.00218 0.06336 D56 -3.12508 0.00012 0.00000 0.00250 0.00248 -3.12259 D57 -3.01155 -0.00005 0.00000 -0.00349 -0.00351 -3.01506 D58 0.08102 0.00011 0.00000 0.00118 0.00116 0.08217 D59 -3.13714 -0.00032 0.00000 -0.01380 -0.01373 3.13231 D60 -0.06654 0.00026 0.00000 0.00779 0.00781 -0.05873 D61 0.08625 -0.00075 0.00000 -0.03342 -0.03341 0.05284 D62 -3.12633 -0.00017 0.00000 -0.01183 -0.01187 -3.13820 D63 -3.11421 0.00053 0.00000 0.01913 0.01918 -3.09504 D64 0.10723 -0.00004 0.00000 -0.00179 -0.00176 0.10546 D65 0.09916 0.00001 0.00000 -0.00242 -0.00241 0.09675 D66 -2.96259 -0.00056 0.00000 -0.02335 -0.02335 -2.98594 D67 -0.04212 -0.00009 0.00000 -0.00303 -0.00303 -0.04514 D68 3.01588 0.00050 0.00000 0.01884 0.01887 3.03475 D69 3.04383 0.00028 0.00000 0.00869 0.00866 3.05249 D70 -0.04752 0.00009 0.00000 0.00376 0.00375 -0.04377 D71 0.07647 0.00008 0.00000 0.00293 0.00292 0.07938 D72 -3.11690 -0.00009 0.00000 -0.00751 -0.00750 -3.12440 D73 -3.08151 0.00032 0.00000 0.01698 0.01697 -3.06454 D74 0.00831 0.00015 0.00000 0.00654 0.00655 0.01487 D75 0.01123 -0.00019 0.00000 -0.01171 -0.01172 -0.00049 D76 3.13918 -0.00010 0.00000 -0.00624 -0.00626 3.13292 D77 -3.11789 -0.00014 0.00000 -0.00673 -0.00673 -3.12461 D78 0.01007 -0.00004 0.00000 -0.00126 -0.00127 0.00880 D79 -3.04736 0.00000 0.00000 -0.00001 -0.00001 -3.04737 D80 0.09332 0.00001 0.00000 0.00015 0.00015 0.09347 D81 0.10850 -0.00008 0.00000 -0.00568 -0.00568 0.10281 D82 -3.03401 -0.00008 0.00000 -0.00552 -0.00552 -3.03953 D83 -3.13789 -0.00002 0.00000 -0.00073 -0.00073 -3.13862 D84 0.01312 -0.00005 0.00000 -0.00241 -0.00241 0.01070 D85 0.00460 -0.00002 0.00000 -0.00089 -0.00089 0.00372 D86 -3.12757 -0.00006 0.00000 -0.00257 -0.00257 -3.13014 D87 3.13805 0.00003 0.00000 0.00118 0.00118 3.13923 D88 -0.00296 0.00003 0.00000 0.00145 0.00145 -0.00151 D89 -0.00442 0.00003 0.00000 0.00133 0.00133 -0.00309 D90 3.13775 0.00004 0.00000 0.00160 0.00160 3.13936 D91 -0.00150 -0.00000 0.00000 -0.00013 -0.00013 -0.00163 D92 -3.13986 -0.00002 0.00000 -0.00063 -0.00063 -3.14049 D93 3.13085 0.00004 0.00000 0.00155 0.00154 3.13239 D94 -0.00751 0.00003 0.00000 0.00105 0.00105 -0.00646 D95 -0.00185 0.00002 0.00000 0.00073 0.00073 -0.00113 D96 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D97 3.13653 0.00003 0.00000 0.00121 0.00121 3.13774 D98 -0.00332 0.00001 0.00000 0.00049 0.00050 -0.00283 D99 0.00203 -0.00001 0.00000 -0.00029 -0.00029 0.00175 D100 -3.14030 -0.00001 0.00000 -0.00064 -0.00064 -3.14094 D101 -3.14131 0.00001 0.00000 0.00043 0.00043 -3.14088 D102 -0.00045 0.00000 0.00000 0.00008 0.00008 -0.00037 D103 0.00114 -0.00002 0.00000 -0.00076 -0.00075 0.00038 D104 -3.14105 -0.00002 0.00000 -0.00102 -0.00102 3.14112 D105 -3.13971 -0.00001 0.00000 -0.00040 -0.00040 -3.14012 D106 0.00129 -0.00002 0.00000 -0.00067 -0.00067 0.00061 Item Value Threshold Converged? Maximum Force 0.008965 0.000002 NO RMS Force 0.001412 0.000001 NO Maximum Displacement 0.193187 0.000006 NO RMS Displacement 0.037716 0.000004 NO Predicted change in Energy=-8.766375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188004 5.336966 7.728331 2 9 0 -0.375818 7.439405 1.473030 3 9 0 3.037207 10.158886 4.731663 4 8 0 2.697610 5.921514 5.026879 5 1 0 1.747758 5.739816 4.995877 6 7 0 5.169717 6.095569 1.631051 7 7 0 4.927657 8.148346 2.542897 8 7 0 4.744212 7.188679 3.479802 9 7 0 1.861312 7.713221 8.747229 10 7 0 -0.094942 9.164304 15.949148 11 6 0 5.182151 7.443912 1.455446 12 6 0 4.887714 5.973487 2.915392 13 6 0 4.401444 7.531462 4.836865 14 6 0 2.898431 7.314837 5.136686 15 6 0 2.015477 8.111611 4.108824 16 6 0 1.170879 7.416989 3.238282 17 6 0 0.422630 8.125847 2.309052 18 6 0 0.439673 9.525675 2.267205 19 6 0 1.314844 10.180013 3.104095 20 6 0 2.104608 9.500736 3.986300 21 6 0 2.538907 7.830795 6.471298 22 6 0 2.184199 7.107815 7.597927 23 6 0 1.766618 5.490799 9.359424 24 6 0 1.633078 6.832107 9.734267 25 6 0 1.265686 7.310924 11.076496 26 6 0 1.128979 6.429329 12.158092 27 6 0 0.778876 6.900171 13.413174 28 6 0 0.560724 8.272108 13.605328 29 6 0 0.697967 9.163267 12.531067 30 6 0 1.047562 8.681705 11.280677 31 6 0 0.199278 8.761558 14.898698 32 1 0 5.389165 7.918743 0.505504 33 1 0 4.780412 5.055058 3.474164 34 1 0 1.124306 6.334530 3.225540 35 1 0 -0.270823 10.041950 1.622814 36 1 0 2.546050 8.907717 6.604204 37 1 0 1.620338 4.609147 9.968426 38 1 0 1.301830 5.365890 12.032084 39 1 0 0.675837 6.212879 14.245704 40 1 0 0.529364 10.224138 12.682029 41 1 0 1.155610 9.362619 10.444109 42 1 0 4.666509 8.575719 4.989971 43 1 0 4.973958 6.905753 5.525943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079705 0.000000 3 F 5.740390 5.446376 0.000000 4 O 2.810558 4.937590 4.261197 0.000000 5 H 2.796857 4.450689 4.610929 0.967571 0.000000 6 N 6.829562 5.708224 5.538226 4.203957 4.812319 7 N 6.503712 5.456561 3.522325 4.012737 4.682936 8 N 5.292734 5.504971 3.647349 2.861422 3.657379 9 N 2.606045 7.615360 4.846522 4.213148 4.240267 10 N 9.351053 14.581227 11.688948 11.730729 11.623115 11 C 7.263141 5.557999 4.765025 4.609314 5.218587 12 C 5.554995 5.651026 4.923493 3.042636 3.773903 13 C 4.251552 5.843466 2.962359 2.351826 3.205827 14 C 3.336660 4.915140 2.876095 1.411997 1.955650 15 C 4.563907 3.621818 2.371327 2.470760 2.546360 16 C 5.051889 2.347102 3.637494 2.786832 2.496966 17 C 6.345312 1.344491 4.103450 4.173871 3.829900 18 C 7.101116 2.376608 3.636164 5.069917 4.846593 19 C 6.752856 3.609660 2.369801 4.872777 4.845782 20 C 5.598815 4.088781 1.363256 3.774293 3.910385 21 C 2.814684 5.799267 2.948668 2.399352 2.678615 22 C 1.775648 6.646654 4.272250 2.877706 2.971964 23 C 1.691655 8.401329 6.694895 4.452327 4.370688 24 C 2.562649 8.523645 6.169691 4.911406 4.864010 25 C 3.994670 9.743593 7.176774 6.370144 6.298786 26 C 4.683757 10.837676 8.526592 7.319336 7.221886 27 C 6.061905 12.007962 9.543999 8.658479 8.551962 28 C 6.767732 12.196851 9.403979 9.147752 9.052304 29 C 6.318786 11.242993 8.203292 8.415484 8.342731 30 C 5.010693 9.987956 7.002166 7.032162 6.974503 31 C 8.191277 13.502866 10.647768 10.571676 10.468743 32 H 8.311572 5.865228 5.330138 5.628164 6.178270 33 H 4.989789 6.022986 5.537972 2.738565 3.461430 34 H 4.733045 2.557814 4.533574 2.427075 1.968876 35 H 8.090738 2.608966 4.541110 6.113694 5.827571 36 H 3.760601 6.084588 2.305010 3.380583 3.641372 37 H 2.422807 9.174244 7.760851 5.225104 5.101068 38 H 4.394136 10.890712 8.903959 7.164483 7.060232 39 H 6.747594 12.874454 10.567120 9.442415 9.323739 40 H 7.153647 11.585153 8.336777 9.045175 8.981679 41 H 4.964591 9.301843 6.066835 6.600405 6.569518 42 H 4.912344 6.251811 2.286431 3.304956 4.069581 43 H 3.882415 6.732829 3.868431 2.529734 3.471131 6 7 8 9 10 6 N 0.000000 7 N 2.259192 0.000000 8 N 2.189480 1.353663 0.000000 9 N 8.012636 6.934374 6.027607 0.000000 10 N 15.560902 14.352220 13.520544 7.602644 0.000000 11 C 1.359787 1.320433 2.086852 8.016895 15.520143 12 C 1.320592 2.206889 1.347532 6.796772 14.313873 13 C 3.595731 2.433051 1.441045 4.666503 12.098202 14 C 4.351417 3.397092 2.483564 3.777612 11.370582 15 C 4.489211 3.306701 2.948469 4.658034 12.072916 16 C 4.507777 3.889965 3.588755 5.559942 12.892693 17 C 5.207355 4.511148 4.574386 6.609856 13.689357 18 C 5.877384 4.702664 5.045890 6.877264 13.697151 19 C 5.806255 4.182707 4.566158 6.182932 12.962042 20 C 5.151433 3.447025 3.545372 5.091252 12.168029 21 C 5.775826 4.608612 3.771569 2.377566 9.926985 22 C 6.748449 5.844877 4.849655 1.338532 8.897557 23 C 8.466084 7.969929 6.805793 2.307143 7.770747 24 C 8.872002 8.018887 6.994615 1.342646 6.859296 25 C 10.292472 9.323820 8.356127 2.437642 5.387862 26 C 11.280849 10.480312 9.431821 3.717348 4.832202 27 C 12.599417 11.701848 10.699487 4.858370 3.510131 28 C 13.013972 11.893814 11.009163 5.060139 2.592181 29 C 12.174467 10.894213 10.109228 4.215854 3.508844 30 C 10.807198 9.575406 8.760593 2.831697 4.830408 31 C 14.416769 13.243845 12.390382 6.457704 1.162848 32 H 2.153829 2.101590 3.129762 8.967387 16.435723 33 H 2.152042 3.233785 2.133935 6.587276 14.010004 34 H 4.354865 4.268654 3.727994 5.738730 13.091386 35 H 6.721122 5.608609 6.061365 7.792706 14.354269 36 H 6.286817 4.768953 4.189141 2.547203 9.714353 37 H 9.182558 8.865820 7.649498 3.344348 7.711075 38 H 11.120902 10.532490 9.397557 4.075936 5.632256 39 H 13.391721 12.600781 11.550260 5.821478 3.493813 40 H 12.676832 11.245261 10.566927 4.854013 3.490999 41 H 10.220404 8.839228 8.130539 2.469399 5.648775 42 H 4.205557 2.497803 2.051958 4.767601 11.963336 43 H 3.983077 3.231832 2.078346 4.551622 11.808387 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.471479 2.521072 0.000000 14 C 4.334001 3.269650 1.547859 0.000000 15 C 4.184980 3.774334 2.561143 1.571927 0.000000 16 C 4.389707 4.000352 3.606261 2.568815 1.397745 17 C 4.883310 4.993724 4.751220 3.844846 2.403444 18 C 5.242499 5.729159 5.125980 4.378038 2.806118 19 C 5.016010 5.522307 4.420906 3.853363 2.403883 20 C 4.484085 4.618876 3.142763 2.594552 1.397363 21 C 5.682886 4.648758 2.496000 1.475351 2.436005 22 C 6.843299 5.524656 3.566386 2.571127 3.634544 23 C 8.829122 7.176334 5.617842 4.737049 5.873618 24 C 9.028239 7.604402 5.668994 4.792901 5.781779 25 C 10.388503 9.028369 6.986745 6.160131 7.053491 26 C 11.489309 9.988162 8.094695 7.294877 8.270832 27 C 12.754283 11.311265 9.331377 8.553638 9.464021 28 C 13.025480 11.759304 9.601335 8.837372 9.608624 29 C 12.072011 10.963114 8.693633 7.933196 8.589294 30 C 10.731361 9.594748 7.354882 6.560691 7.259293 31 C 14.397438 13.166411 10.973232 10.231095 10.960948 32 H 1.081994 3.137362 4.459403 5.293044 4.939928 33 H 3.153290 1.080393 2.851867 3.378229 4.170153 34 H 4.563997 3.793387 3.843000 2.785857 2.175407 35 H 6.042578 6.695794 6.201835 5.461558 3.890196 36 H 5.966696 5.263120 2.908617 2.194323 2.672492 37 H 9.653664 7.891923 6.527434 5.683308 6.838006 38 H 11.456017 9.815386 8.128252 7.341256 8.415838 39 H 13.616644 12.090210 10.205148 9.440786 10.399815 40 H 12.466525 11.508712 9.153693 8.426667 8.953834 41 H 10.034467 9.060706 6.732738 5.949754 6.514616 42 H 3.746964 3.335329 1.088198 2.176568 2.831922 43 H 4.111192 2.773361 1.092754 2.150973 3.494986 16 17 18 19 20 16 C 0.000000 17 C 1.387741 0.000000 18 C 2.433970 1.400557 0.000000 19 C 2.770024 2.376497 1.376397 0.000000 20 C 2.402786 2.744546 2.393307 1.365075 0.000000 21 C 3.534845 4.678672 4.995378 4.284298 3.025315 22 C 4.486526 5.666720 6.107865 5.512595 4.333157 23 C 6.444649 7.645753 8.266837 7.830835 6.712995 24 C 6.538620 7.633661 8.027238 7.434308 6.354766 25 C 7.839505 8.845503 9.120911 8.473090 7.467928 26 C 8.974422 10.019017 10.387114 9.801889 8.784280 27 C 10.195548 11.177242 11.456045 10.831516 9.868458 28 C 10.420133 11.298067 11.407853 10.699752 9.819308 29 C 9.467258 10.278212 10.273505 9.501689 8.666346 30 C 8.142164 9.010525 9.073284 8.317022 7.415935 31 C 11.777826 12.607665 12.656867 11.931855 11.102121 32 H 5.051116 5.287925 5.493933 5.335365 5.040532 33 H 4.320080 5.456876 6.347061 6.197764 5.214045 34 H 1.083535 2.130989 3.401549 3.852115 3.400678 35 H 3.402743 2.150175 1.089305 2.174304 3.394356 36 H 3.929733 4.854747 4.860891 3.922419 2.720288 37 H 7.306219 8.512796 9.212764 8.845729 7.742609 38 H 9.030787 10.145329 10.648943 10.143221 9.081632 39 H 11.084146 12.091618 12.430399 11.844067 10.867693 40 H 9.872993 10.583613 10.438604 9.610189 8.866815 41 H 7.463890 8.261115 8.209806 7.387103 6.528627 42 H 4.078051 5.039863 5.116836 4.167007 2.902817 43 H 4.467456 5.705401 6.167909 5.474965 4.163845 21 22 23 24 25 21 C 0.000000 22 C 1.384850 0.000000 23 C 3.796483 2.427342 0.000000 24 C 3.530563 2.223443 1.399088 0.000000 25 C 4.806163 3.603521 2.551887 1.471673 0.000000 26 C 6.024253 4.729581 3.019928 2.508241 1.402052 27 C 7.221732 5.986247 4.403959 3.777387 2.421935 28 C 7.416357 6.330886 5.217046 4.267161 2.795682 29 C 6.471888 5.547038 4.968737 3.759099 2.422654 30 C 5.106690 4.163138 3.793433 2.480972 1.402964 31 C 8.795525 7.744420 6.621025 5.696482 4.225020 32 H 6.612293 7.825080 9.869634 10.022926 11.363028 33 H 4.659601 5.287680 6.626396 7.228590 8.673966 34 H 3.843807 4.564988 6.224869 6.547516 7.912702 35 H 6.024250 7.094946 9.204308 8.928808 9.959491 36 H 1.085116 2.087599 4.458036 3.865097 4.918381 37 H 4.842798 3.490065 1.081476 2.235295 2.941632 38 H 6.207129 4.845062 2.715647 2.745811 2.167397 39 H 8.156597 6.875246 5.058353 4.653258 3.405511 40 H 6.952664 6.188541 5.913967 4.627458 3.406864 41 H 4.476966 3.773975 4.067046 2.671206 2.149763 42 H 2.697394 3.888192 6.084260 5.894933 7.085979 43 H 2.771078 3.480905 5.194681 5.373723 6.687607 26 27 28 29 30 26 C 0.000000 27 C 1.385458 0.000000 28 C 2.411066 1.402400 0.000000 29 C 2.792722 2.430281 1.402511 0.000000 30 C 2.418612 2.791702 2.410142 1.384772 0.000000 31 C 3.716794 2.451015 1.429339 2.452701 3.716994 32 H 12.496014 13.744097 13.965819 12.968051 11.641992 33 H 9.520095 10.872013 11.436594 10.750406 9.382344 34 H 8.933056 10.209171 10.574112 9.735314 8.390491 35 H 11.225086 12.246846 12.141024 10.986383 9.841886 36 H 6.244691 7.315410 7.304879 6.213567 4.915887 37 H 2.889487 4.221746 5.269452 5.306402 4.316920 38 H 1.084738 2.129532 3.386804 3.877332 3.409383 39 H 2.147164 1.084478 2.159574 3.412515 3.876167 40 H 3.877451 3.412564 2.159603 1.084742 2.147422 41 H 3.397445 3.875684 3.396529 2.145826 1.084049 42 H 8.276658 9.427168 9.548509 8.541818 7.258167 43 H 7.680902 8.933486 9.306988 8.511887 7.189406 31 32 33 34 35 31 C 0.000000 32 H 15.323489 0.000000 33 H 12.854763 4.169438 0.000000 34 H 11.958627 5.300694 3.881492 0.000000 35 H 13.345767 6.147509 7.335637 4.273181 0.000000 36 H 8.621330 6.801141 5.443575 4.478618 5.833996 37 H 6.600720 10.710013 7.236045 6.977787 10.136128 38 H 4.578608 12.493415 9.243114 8.861433 11.519187 39 H 2.673813 14.625954 11.585084 11.029957 13.224799 40 H 2.676139 13.311660 11.383127 10.242470 11.089622 41 H 4.595564 10.898791 8.959599 7.828029 8.961666 42 H 10.870766 4.589586 3.834801 4.547895 6.153440 43 H 10.681298 5.138419 2.769897 4.520838 7.251061 36 37 38 39 40 36 H 0.000000 37 H 5.536483 0.000000 38 H 6.599584 2.220989 0.000000 39 H 8.315790 4.664670 2.451402 0.000000 40 H 6.537579 6.331034 4.962027 4.307753 0.000000 41 H 4.109152 4.799765 4.303125 4.960158 2.478444 42 H 2.685576 7.056761 8.438923 10.352636 8.888251 43 H 3.326446 6.021364 7.627947 9.746187 9.054042 41 42 43 41 H 0.000000 42 H 6.534007 0.000000 43 H 6.693604 1.780612 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144386 0.0582605 0.0551625 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.0626192868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.043006 0.016887 -0.009466 Rot= 0.999999 -0.000217 -0.000097 0.001478 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1919 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3418 2651. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54667483 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000235371 0.001689848 0.002319310 2 9 -0.001417888 -0.001009585 -0.001116388 3 9 0.001604301 0.001743651 0.002842264 4 8 -0.000014981 0.002239510 0.001133101 5 1 0.000649897 -0.000042057 0.000256987 6 7 0.000513205 -0.001092986 -0.001134441 7 7 0.000156052 0.001545227 0.001079781 8 7 0.000321196 0.000269355 -0.002836185 9 7 -0.000642802 -0.001165719 0.002533661 10 7 -0.000010349 -0.000141395 0.000091770 11 6 -0.000750423 -0.001604641 0.002250063 12 6 -0.000009079 0.000764054 0.000208340 13 6 0.000889981 0.000249003 0.001354317 14 6 -0.001329075 -0.002336042 -0.002812813 15 6 0.002596134 0.000234091 0.002664515 16 6 -0.000364228 -0.000245135 -0.000501019 17 6 0.001176986 0.002874461 0.000749464 18 6 -0.000499860 -0.005782417 0.000021078 19 6 0.001692958 0.008396866 0.000802880 20 6 -0.004944305 -0.006523877 -0.003316652 21 6 -0.000138314 0.000102644 0.000611949 22 6 0.000392524 -0.001184745 -0.002864018 23 6 0.000244050 -0.002434523 -0.003223559 24 6 0.000291322 0.004025515 0.000213376 25 6 -0.000126270 -0.000076743 0.000344386 26 6 0.000161157 -0.000242299 -0.000629408 27 6 -0.000190144 0.000525264 0.000604884 28 6 0.000165431 -0.000762107 -0.000363875 29 6 -0.000169617 0.000340442 0.000468382 30 6 0.000255380 -0.000651494 -0.000538623 31 6 -0.000038679 0.000444727 0.000062785 32 1 -0.000105554 -0.000054470 0.000215378 33 1 0.000024626 -0.000004624 -0.000211063 34 1 -0.000515727 0.000200252 -0.000276670 35 1 -0.000080323 -0.000045319 -0.000265039 36 1 0.000327904 0.000425591 -0.000385017 37 1 0.000043391 -0.000024352 0.000102585 38 1 -0.000061139 0.000091338 0.000065067 39 1 0.000006785 0.000037719 -0.000049588 40 1 0.000020541 -0.000108630 -0.000022919 41 1 -0.000031605 0.000088618 0.000020890 42 1 0.000038594 -0.000559553 -0.000170897 43 1 0.000103317 -0.000195462 -0.000299040 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396866 RMS 0.001624732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004891361 RMS 0.000824445 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= -9.28D-04 DEPred=-8.77D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6601D-01 Trust test= 1.06D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00367 0.01098 0.01138 0.01177 Eigenvalues --- 0.01335 0.01516 0.01538 0.01583 0.01688 Eigenvalues --- 0.01695 0.01701 0.01784 0.01820 0.01932 Eigenvalues --- 0.01995 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 0.02413 0.02453 0.02469 Eigenvalues --- 0.02516 0.02561 0.04301 0.05487 0.05590 Eigenvalues --- 0.06619 0.07617 0.09405 0.12283 0.12872 Eigenvalues --- 0.15980 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16529 0.17206 0.18327 0.22002 0.22019 Eigenvalues --- 0.22109 0.22971 0.23471 0.23547 0.23667 Eigenvalues --- 0.23830 0.24073 0.24532 0.24957 0.24970 Eigenvalues --- 0.24978 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25874 0.27412 0.27611 0.28676 Eigenvalues --- 0.34097 0.34344 0.34946 0.34957 0.35107 Eigenvalues --- 0.35298 0.35353 0.35369 0.35422 0.35447 Eigenvalues --- 0.35522 0.35532 0.35783 0.35797 0.35881 Eigenvalues --- 0.39663 0.40976 0.41585 0.42345 0.42437 Eigenvalues --- 0.42831 0.43861 0.44233 0.45355 0.45430 Eigenvalues --- 0.46421 0.46573 0.46634 0.46880 0.47519 Eigenvalues --- 0.48207 0.48698 0.51557 0.51744 0.52368 Eigenvalues --- 0.53434 0.53809 0.53964 0.55639 0.56905 Eigenvalues --- 0.59292 0.62834 1.26278 RFO step: Lambda=-2.43599330D-03 EMin= 2.29841327D-03 Quartic linear search produced a step of 0.09856. Iteration 1 RMS(Cart)= 0.10484327 RMS(Int)= 0.00607538 Iteration 2 RMS(Cart)= 0.01092846 RMS(Int)= 0.00011138 Iteration 3 RMS(Cart)= 0.00010542 RMS(Int)= 0.00009800 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35549 -0.00131 -0.00066 -0.01499 -0.01565 3.33984 R2 3.19676 -0.00221 -0.00162 -0.03101 -0.03265 3.16411 R3 2.54072 0.00205 0.00079 0.01576 0.01655 2.55727 R4 2.57618 0.00349 0.00096 0.02162 0.02258 2.59876 R5 1.82844 -0.00064 -0.00047 -0.00822 -0.00868 1.81976 R6 2.66829 -0.00237 -0.00027 -0.01026 -0.01053 2.65776 R7 2.56963 -0.00015 0.00007 0.00067 0.00073 2.57036 R8 2.49556 -0.00063 0.00073 0.00952 0.01025 2.50581 R9 2.55805 -0.00145 0.00021 -0.00009 0.00012 2.55817 R10 2.49526 0.00022 0.00008 0.00165 0.00173 2.49699 R11 2.54647 0.00000 -0.00058 -0.00846 -0.00904 2.53743 R12 2.72318 0.00048 0.00040 0.00720 0.00760 2.73078 R13 2.52946 0.00183 0.00025 0.00743 0.00769 2.53715 R14 2.53723 -0.00151 -0.00056 -0.01126 -0.01181 2.52542 R15 2.19746 0.00004 0.00009 0.00140 0.00149 2.19895 R16 2.04467 -0.00023 0.00003 -0.00030 -0.00027 2.04441 R17 2.04165 -0.00011 -0.00010 -0.00181 -0.00192 2.03973 R18 2.92503 0.00097 0.00005 0.00474 0.00479 2.92982 R19 2.05640 -0.00055 -0.00014 -0.00381 -0.00395 2.05245 R20 2.06501 -0.00002 -0.00033 -0.00483 -0.00516 2.05985 R21 2.97051 -0.00071 0.00012 -0.00152 -0.00140 2.96911 R22 2.78801 -0.00030 -0.00002 -0.00126 -0.00128 2.78673 R23 2.64135 0.00060 -0.00019 -0.00137 -0.00167 2.63968 R24 2.64063 -0.00067 0.00022 0.00156 0.00188 2.64251 R25 2.62245 -0.00022 -0.00010 -0.00232 -0.00263 2.61982 R26 2.04758 -0.00018 -0.00006 -0.00147 -0.00153 2.04606 R27 2.64667 -0.00168 0.00014 -0.00239 -0.00235 2.64432 R28 2.60101 0.00321 0.00117 0.02455 0.02583 2.62684 R29 2.05849 0.00019 0.00009 0.00188 0.00196 2.06045 R30 2.57962 0.00181 0.00046 0.01097 0.01163 2.59125 R31 2.61699 -0.00095 -0.00049 -0.00944 -0.00992 2.60706 R32 2.05057 0.00038 0.00005 0.00200 0.00206 2.05263 R33 2.64389 0.00225 0.00091 0.01883 0.01974 2.66363 R34 2.04369 0.00007 -0.00004 -0.00037 -0.00041 2.04328 R35 2.78106 -0.00009 -0.00003 -0.00074 -0.00077 2.78029 R36 2.64949 -0.00008 0.00012 0.00161 0.00173 2.65122 R37 2.65122 -0.00042 0.00021 0.00191 0.00212 2.65334 R38 2.61814 0.00051 -0.00009 -0.00003 -0.00011 2.61802 R39 2.04986 -0.00011 -0.00021 -0.00341 -0.00362 2.04623 R40 2.65015 -0.00042 0.00015 0.00111 0.00126 2.65141 R41 2.04937 -0.00006 -0.00014 -0.00229 -0.00243 2.04694 R42 2.65036 -0.00006 0.00014 0.00191 0.00206 2.65242 R43 2.70106 0.00026 -0.00017 -0.00176 -0.00193 2.69913 R44 2.61684 0.00038 -0.00018 -0.00178 -0.00197 2.61487 R45 2.04987 -0.00011 -0.00012 -0.00205 -0.00216 2.04770 R46 2.04856 0.00004 -0.00012 -0.00166 -0.00178 2.04678 A1 1.55038 0.00068 -0.00016 0.00041 0.00022 1.55060 A2 1.90436 0.00027 0.00165 0.02567 0.02731 1.93168 A3 1.79181 -0.00163 0.00064 0.00152 0.00216 1.79397 A4 1.79047 -0.00177 0.00082 0.00306 0.00388 1.79435 A5 1.91239 0.00105 -0.00016 0.00224 0.00207 1.91446 A6 2.11226 -0.00018 0.00066 0.00892 0.00956 2.12182 A7 2.25787 -0.00086 -0.00049 -0.01086 -0.01136 2.24651 A8 1.95563 0.00022 -0.00062 -0.00741 -0.00799 1.94764 A9 2.00521 0.00196 -0.00103 -0.00483 -0.00586 1.99935 A10 2.15350 -0.00092 0.00054 0.00310 0.00363 2.15713 A11 2.12445 -0.00104 0.00050 0.00170 0.00219 2.12665 A12 1.92487 0.00039 -0.00026 -0.00197 -0.00224 1.92264 A13 2.21779 -0.00038 0.00048 0.00462 0.00510 2.22288 A14 2.14052 -0.00001 -0.00021 -0.00267 -0.00289 2.13763 A15 1.96069 -0.00006 -0.00079 -0.01205 -0.01284 1.94785 A16 1.87845 0.00000 0.00048 0.00787 0.00840 1.88685 A17 1.91029 -0.00029 -0.00008 -0.00629 -0.00638 1.90392 A18 1.92151 0.00021 0.00030 0.00800 0.00831 1.92983 A19 1.88227 0.00011 0.00031 0.00442 0.00464 1.88691 A20 1.91043 0.00002 -0.00022 -0.00202 -0.00225 1.90817 A21 1.83500 -0.00094 0.00005 -0.00291 -0.00293 1.83207 A22 1.94920 0.00077 0.00074 0.02054 0.02126 1.97046 A23 1.96144 0.00033 0.00099 0.01193 0.01290 1.97434 A24 1.92605 0.00138 -0.00022 0.00889 0.00835 1.93441 A25 1.94218 0.00003 -0.00137 -0.02317 -0.02455 1.91763 A26 1.85185 -0.00147 -0.00019 -0.01482 -0.01511 1.83673 A27 2.08836 0.00135 -0.00025 0.00329 0.00288 2.09125 A28 2.12398 -0.00035 0.00067 0.00868 0.00919 2.13317 A29 2.06913 -0.00098 -0.00041 -0.01022 -0.01077 2.05836 A30 2.08174 -0.00035 -0.00060 -0.01168 -0.01267 2.06907 A31 2.12912 0.00075 0.00004 0.00600 0.00608 2.13520 A32 2.07059 -0.00040 0.00068 0.00695 0.00770 2.07828 A33 2.06664 -0.00032 -0.00048 -0.00828 -0.00870 2.05795 A34 2.09317 -0.00040 0.00020 0.00109 0.00134 2.09451 A35 2.12231 0.00072 0.00039 0.00807 0.00811 2.13042 A36 2.05412 0.00206 0.00154 0.03310 0.03464 2.08876 A37 2.07538 -0.00118 -0.00080 -0.01864 -0.01955 2.05583 A38 2.15208 -0.00088 -0.00060 -0.01348 -0.01419 2.13789 A39 2.12263 -0.00489 -0.00337 -0.07051 -0.07332 2.04931 A40 2.06647 -0.00185 -0.00105 -0.02376 -0.02529 2.04118 A41 2.10470 -0.00159 -0.00142 -0.02779 -0.02969 2.07501 A42 2.11115 0.00348 0.00249 0.05331 0.05585 2.16700 A43 2.23416 -0.00060 0.00013 -0.00130 -0.00121 2.23296 A44 2.04460 -0.00022 -0.00015 -0.00434 -0.00452 2.04007 A45 2.00442 0.00082 0.00003 0.00567 0.00567 2.01009 A46 1.96983 -0.00043 0.00058 0.00668 0.00724 1.97707 A47 2.18934 -0.00040 0.00004 -0.00143 -0.00143 2.18791 A48 2.12256 0.00082 -0.00066 -0.00588 -0.00658 2.11598 A49 1.94903 0.00015 0.00037 0.00581 0.00616 1.95520 A50 2.09731 -0.00001 -0.00047 -0.00643 -0.00690 2.09040 A51 2.23671 -0.00013 0.00009 0.00075 0.00084 2.23755 A52 1.99980 -0.00063 -0.00017 -0.00542 -0.00558 1.99422 A53 2.09371 0.00079 0.00044 0.01004 0.01048 2.10419 A54 2.18965 -0.00016 -0.00026 -0.00463 -0.00490 2.18475 A55 2.12157 0.00011 -0.00054 -0.00730 -0.00784 2.11373 A56 2.08224 -0.00019 0.00013 0.00098 0.00111 2.08335 A57 2.07937 0.00008 0.00041 0.00633 0.00674 2.08611 A58 2.10574 -0.00006 -0.00027 -0.00415 -0.00442 2.10132 A59 2.10748 0.00009 0.00039 0.00630 0.00670 2.11418 A60 2.06994 -0.00003 -0.00013 -0.00214 -0.00227 2.06767 A61 2.08966 -0.00005 -0.00027 -0.00407 -0.00434 2.08532 A62 2.09910 0.00002 -0.00028 -0.00396 -0.00425 2.09485 A63 2.09442 0.00003 0.00055 0.00804 0.00859 2.10301 A64 2.09605 0.00009 0.00063 0.00958 0.01021 2.10626 A65 2.09245 0.00008 -0.00023 -0.00300 -0.00324 2.08921 A66 2.09469 -0.00017 -0.00040 -0.00657 -0.00697 2.08772 A67 2.08905 -0.00004 -0.00046 -0.00694 -0.00740 2.08165 A68 2.09395 0.00003 0.00056 0.00832 0.00888 2.10283 A69 2.10019 0.00001 -0.00010 -0.00138 -0.00148 2.09870 A70 2.10649 -0.00001 -0.00004 -0.00074 -0.00078 2.10571 A71 2.07820 0.00010 0.00051 0.00801 0.00851 2.08671 A72 2.09850 -0.00008 -0.00046 -0.00727 -0.00773 2.09077 A73 3.14580 -0.00036 0.00057 -0.01479 -0.01421 3.13159 A74 3.14160 -0.00002 0.00003 -0.00064 -0.00060 3.14100 D1 -0.01219 0.00021 -0.00083 0.00389 0.00309 -0.00910 D2 3.07194 0.00022 -0.00181 -0.00889 -0.01074 3.06120 D3 0.00688 -0.00024 0.00107 -0.00256 -0.00150 0.00538 D4 3.13259 -0.00001 0.00063 0.00578 0.00637 3.13896 D5 -2.91036 -0.00077 0.00049 -0.01276 -0.01227 -2.92263 D6 -0.82136 0.00073 0.00065 0.00721 0.00772 -0.81364 D7 1.25753 -0.00039 0.00157 0.01065 0.01236 1.26989 D8 0.00010 0.00015 -0.00031 0.00256 0.00226 0.00236 D9 3.13513 0.00004 -0.00023 -0.00173 -0.00196 3.13317 D10 -0.00411 -0.00006 0.00018 0.00016 0.00033 -0.00378 D11 3.13980 -0.00004 0.00060 0.00610 0.00670 -3.13669 D12 -0.00616 0.00012 -0.00017 0.00391 0.00376 -0.00240 D13 -3.11198 0.00007 -0.00041 -0.00377 -0.00425 -3.11623 D14 0.00377 -0.00017 0.00030 -0.00408 -0.00378 -0.00001 D15 -3.13138 -0.00006 0.00022 0.00013 0.00035 -3.13103 D16 0.00677 -0.00003 -0.00001 -0.00268 -0.00269 0.00408 D17 -3.13701 -0.00005 -0.00041 -0.00829 -0.00867 3.13750 D18 3.10871 0.00005 0.00029 0.00641 0.00665 3.11536 D19 -0.03507 0.00004 -0.00011 0.00080 0.00067 -0.03441 D20 1.78563 0.00017 0.00008 0.00803 0.00807 1.79370 D21 -0.33239 -0.00006 -0.00013 0.00024 0.00011 -0.33228 D22 -2.40718 0.00008 -0.00010 0.00161 0.00155 -2.40564 D23 -1.31236 0.00006 -0.00023 -0.00176 -0.00203 -1.31439 D24 2.85280 -0.00017 -0.00044 -0.00955 -0.00999 2.84281 D25 0.77801 -0.00003 -0.00041 -0.00818 -0.00855 0.76945 D26 0.01417 -0.00012 0.00033 -0.00420 -0.00389 0.01028 D27 -3.07244 -0.00008 0.00125 0.00788 0.00912 -3.06332 D28 -0.00899 -0.00008 0.00052 0.00231 0.00282 -0.00617 D29 3.14030 0.00003 0.00002 0.00283 0.00283 -3.14005 D30 1.13934 0.00025 -0.00029 -0.00548 -0.00582 1.13352 D31 -0.96498 -0.00085 -0.00108 -0.03300 -0.03409 -0.99907 D32 -3.01599 0.00008 0.00016 -0.00586 -0.00563 -3.02162 D33 -3.05066 0.00036 -0.00000 0.00203 0.00196 -3.04870 D34 1.12821 -0.00074 -0.00079 -0.02549 -0.02631 1.10190 D35 -0.92281 0.00019 0.00045 0.00165 0.00215 -0.92065 D36 -0.96726 0.00058 0.00009 0.00685 0.00690 -0.96037 D37 -3.07158 -0.00053 -0.00070 -0.02067 -0.02137 -3.09295 D38 1.16059 0.00040 0.00054 0.00647 0.00709 1.16768 D39 -0.00113 -0.00076 0.00662 -0.15853 -0.15195 -0.15308 D40 -3.07886 -0.00116 0.00650 -0.19057 -0.18426 3.02007 D41 2.03334 -0.00057 0.00699 -0.14392 -0.13676 1.89657 D42 -1.04440 -0.00098 0.00687 -0.17597 -0.16907 -1.21347 D43 -2.14388 -0.00065 0.00510 -0.17577 -0.17058 -2.31447 D44 1.06157 -0.00106 0.00497 -0.20782 -0.20289 0.85868 D45 0.12590 -0.00058 0.00064 -0.01497 -0.01438 0.11152 D46 -3.01332 -0.00052 -0.00077 -0.02883 -0.02963 -3.04295 D47 -1.92680 0.00037 0.00084 -0.00362 -0.00259 -1.92939 D48 1.21717 0.00042 -0.00057 -0.01748 -0.01785 1.19932 D49 2.26089 -0.00041 0.00201 0.00772 0.00956 2.27045 D50 -0.87833 -0.00036 0.00060 -0.00615 -0.00569 -0.88403 D51 -3.11066 0.00004 -0.00072 -0.01445 -0.01525 -3.12591 D52 -0.03336 -0.00003 0.00131 0.00923 0.01049 -0.02287 D53 -0.03092 0.00045 -0.00056 0.01726 0.01639 -0.01453 D54 3.04638 0.00039 0.00148 0.04095 0.04213 3.08852 D55 0.06336 -0.00072 -0.00021 -0.03227 -0.03263 0.03073 D56 -3.12259 0.00015 0.00024 0.01228 0.01234 -3.11026 D57 -3.01506 -0.00120 -0.00035 -0.06444 -0.06482 -3.07988 D58 0.08217 -0.00033 0.00011 -0.01989 -0.01986 0.06232 D59 3.13231 0.00005 -0.00135 -0.01836 -0.01978 3.11254 D60 -0.05873 -0.00007 0.00077 0.00236 0.00292 -0.05581 D61 0.05284 0.00006 -0.00329 -0.04124 -0.04464 0.00821 D62 -3.13820 -0.00005 -0.00117 -0.02052 -0.02194 3.12304 D63 -3.09504 -0.00028 0.00189 0.00675 0.00852 -3.08652 D64 0.10546 -0.00016 -0.00017 -0.01085 -0.01107 0.09440 D65 0.09675 -0.00017 -0.00024 -0.01402 -0.01438 0.08237 D66 -2.98594 -0.00005 -0.00230 -0.03163 -0.03396 -3.01989 D67 -0.04514 0.00023 -0.00030 0.01026 0.00996 -0.03518 D68 3.03475 0.00010 0.00186 0.02862 0.03042 3.06517 D69 3.05249 0.00088 0.00085 0.05232 0.05299 3.10548 D70 -0.04377 -0.00001 0.00037 0.00664 0.00704 -0.03673 D71 0.07938 0.00002 0.00029 0.00479 0.00504 0.08442 D72 -3.12440 -0.00001 -0.00074 -0.00864 -0.00938 -3.13378 D73 -3.06454 -0.00004 0.00167 0.01838 0.02006 -3.04448 D74 0.01487 -0.00007 0.00065 0.00495 0.00564 0.02051 D75 -0.00049 0.00024 -0.00115 0.00082 -0.00034 -0.00083 D76 3.13292 0.00014 -0.00062 0.00034 -0.00028 3.13264 D77 -3.12461 -0.00001 -0.00066 -0.00828 -0.00896 -3.13357 D78 0.00880 -0.00011 -0.00013 -0.00876 -0.00890 -0.00010 D79 -3.04737 -0.00010 -0.00000 -0.00715 -0.00715 -3.05452 D80 0.09347 -0.00009 0.00002 -0.00656 -0.00654 0.08693 D81 0.10281 0.00001 -0.00056 -0.00658 -0.00714 0.09567 D82 -3.03953 0.00002 -0.00054 -0.00599 -0.00653 -3.04606 D83 -3.13862 -0.00001 -0.00007 -0.00116 -0.00123 -3.13985 D84 0.01070 -0.00001 -0.00024 -0.00375 -0.00399 0.00671 D85 0.00372 -0.00001 -0.00009 -0.00175 -0.00183 0.00188 D86 -3.13014 -0.00002 -0.00025 -0.00434 -0.00460 -3.13474 D87 3.13923 -0.00000 0.00012 0.00145 0.00157 3.14080 D88 -0.00151 0.00001 0.00014 0.00214 0.00228 0.00077 D89 -0.00309 0.00001 0.00013 0.00203 0.00216 -0.00093 D90 3.13936 0.00001 0.00016 0.00271 0.00287 -3.14096 D91 -0.00163 0.00001 -0.00001 0.00020 0.00019 -0.00144 D92 -3.14049 0.00000 -0.00006 -0.00071 -0.00077 -3.14126 D93 3.13239 0.00002 0.00015 0.00277 0.00292 3.13531 D94 -0.00646 0.00001 0.00010 0.00186 0.00196 -0.00451 D95 -0.00113 0.00000 0.00007 0.00111 0.00118 0.00005 D96 3.14149 0.00000 0.00000 0.00018 0.00018 -3.14151 D97 3.13774 0.00001 0.00012 0.00200 0.00212 3.13986 D98 -0.00283 0.00001 0.00005 0.00107 0.00112 -0.00170 D99 0.00175 -0.00001 -0.00003 -0.00083 -0.00086 0.00089 D100 -3.14094 -0.00000 -0.00006 -0.00104 -0.00110 3.14115 D101 -3.14088 -0.00001 0.00004 0.00010 0.00014 -3.14073 D102 -0.00037 -0.00000 0.00001 -0.00011 -0.00010 -0.00047 D103 0.00038 0.00000 -0.00007 -0.00075 -0.00082 -0.00044 D104 3.14112 -0.00000 -0.00010 -0.00143 -0.00153 3.13959 D105 -3.14012 -0.00000 -0.00004 -0.00055 -0.00059 -3.14070 D106 0.00061 -0.00001 -0.00007 -0.00123 -0.00129 -0.00068 Item Value Threshold Converged? Maximum Force 0.004891 0.000002 NO RMS Force 0.000824 0.000001 NO Maximum Displacement 0.699576 0.000006 NO RMS Displacement 0.110133 0.000004 NO Predicted change in Energy=-1.499431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163290 5.348582 7.724524 2 9 0 -0.123547 7.509680 1.224857 3 9 0 2.667007 10.143330 5.081740 4 8 0 2.684094 5.898622 5.014105 5 1 0 1.746899 5.680721 4.975276 6 7 0 5.184706 6.028612 1.675280 7 7 0 4.929141 8.096621 2.540040 8 7 0 4.731967 7.157184 3.494583 9 7 0 1.850362 7.735808 8.726938 10 7 0 -0.028356 9.146247 15.959272 11 6 0 5.197543 7.372788 1.467663 12 6 0 4.884606 5.933459 2.963381 13 6 0 4.375739 7.516959 4.848053 14 6 0 2.866659 7.289051 5.120906 15 6 0 1.986089 8.101155 4.104190 16 6 0 1.280679 7.427952 3.103984 17 6 0 0.526975 8.172037 2.209430 18 6 0 0.401225 9.561319 2.319729 19 6 0 1.123864 10.242723 3.292233 20 6 0 1.905972 9.496850 4.136184 21 6 0 2.511987 7.819225 6.450487 22 6 0 2.158093 7.109993 7.579664 23 6 0 1.762387 5.514322 9.341727 24 6 0 1.631472 6.866390 9.717975 25 6 0 1.276883 7.340920 11.064714 26 6 0 1.146120 6.446190 12.137408 27 6 0 0.809604 6.908895 13.399150 28 6 0 0.601533 8.282091 13.598229 29 6 0 0.730894 9.187762 12.533749 30 6 0 1.066345 8.712618 11.278192 31 6 0 0.254508 8.764332 14.897114 32 1 0 5.417773 7.828748 0.511627 33 1 0 4.776217 5.031167 3.545774 34 1 0 1.330718 6.353140 2.983267 35 1 0 -0.299154 10.063013 1.651431 36 1 0 2.539281 8.898227 6.572346 37 1 0 1.629663 4.633715 9.954944 38 1 0 1.308739 5.384053 12.003541 39 1 0 0.710542 6.212813 14.223142 40 1 0 0.569073 10.247607 12.690996 41 1 0 1.166570 9.403787 10.450325 42 1 0 4.637804 8.559938 5.000212 43 1 0 4.943036 6.897353 5.542617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.221194 0.000000 3 F 5.497968 5.440483 0.000000 4 O 2.814276 4.983649 4.245281 0.000000 5 H 2.800368 4.572670 4.557720 0.962976 0.000000 6 N 6.795936 5.529376 5.905394 4.173453 4.778025 7 N 6.486950 5.253938 3.970706 3.999054 4.679061 8 N 5.268923 5.371399 3.962347 2.843714 3.644589 9 N 2.607989 7.760714 4.444158 4.225576 4.278908 10 N 9.329344 14.825330 11.250771 11.734613 11.653736 11 C 7.242404 5.328385 5.209709 4.589972 5.203209 12 C 5.515082 5.530690 5.208474 3.008145 3.735881 13 C 4.227396 5.776779 3.142005 2.346967 3.209168 14 C 3.322496 4.916219 2.861521 1.406425 1.965145 15 C 4.551360 3.618144 2.364261 2.483206 2.583507 16 C 5.143168 2.347264 3.634102 2.820813 2.602290 17 C 6.408252 1.353248 4.088508 4.205684 3.917241 18 C 7.075580 2.383978 3.619559 5.087878 4.890993 19 C 6.684178 3.646863 2.365059 4.926498 4.902313 20 C 5.490949 4.067385 1.375204 3.784635 3.910527 21 C 2.801578 5.860808 2.701659 2.404482 2.708285 22 C 1.767366 6.763817 3.962291 2.885514 2.999123 23 C 1.674377 8.568652 6.355591 4.441345 4.369648 24 C 2.561331 8.696377 5.771078 4.916399 4.890023 25 C 3.988984 9.940446 6.751438 6.377329 6.329172 26 C 4.659713 11.037520 8.109525 7.307985 7.227933 27 C 6.038909 12.224775 9.115417 8.651204 8.564378 28 C 6.748701 12.418643 8.958849 9.149053 9.079334 29 C 6.318205 11.464601 7.758485 8.436734 8.394172 30 C 5.014836 10.194727 6.557825 7.055102 7.027254 31 C 8.170486 13.734909 10.201145 10.573034 10.496607 32 H 8.292694 5.596135 5.814631 5.609875 6.165509 33 H 4.938632 5.961322 5.739526 2.699157 3.412061 34 H 4.917503 2.558218 4.533740 2.482442 2.143235 35 H 8.072915 2.594670 4.535590 6.127764 5.868455 36 H 3.750849 6.133054 1.946407 3.383300 3.678430 37 H 2.402200 9.357315 7.428328 5.208042 5.089897 38 H 4.363657 11.079250 8.509227 7.142030 7.048156 39 H 6.714864 13.089423 10.141101 9.423374 9.320953 40 H 7.155964 11.808824 7.893856 9.073127 9.043011 41 H 4.986796 9.505857 5.623161 6.643911 6.646365 42 H 4.884455 6.166589 2.529391 3.301482 4.080177 43 H 3.858289 6.684928 3.991125 2.525789 3.466607 6 7 8 9 10 6 N 0.000000 7 N 2.256055 0.000000 8 N 2.188266 1.353725 0.000000 9 N 7.984876 6.920027 6.001333 0.000000 10 N 15.521858 14.344138 13.490201 7.604313 0.000000 11 C 1.360176 1.321350 2.090849 8.002030 15.506834 12 C 1.326015 2.204647 1.342750 6.758232 14.260168 13 C 3.596678 2.443192 1.445067 4.633700 12.062745 14 C 4.339860 3.401010 2.478244 3.773052 11.371037 15 C 4.519534 3.332888 2.966909 4.639149 12.070343 16 C 4.386431 3.751856 3.483859 5.660118 13.035511 17 C 5.155002 4.415207 4.512594 6.664800 13.795493 18 C 5.981389 4.764021 5.090724 6.817978 13.652617 19 C 6.071549 4.433022 4.751832 6.028968 12.766509 20 C 5.369806 3.694302 3.724505 4.917254 11.985406 21 C 5.757805 4.605559 3.755527 2.372117 9.931330 22 C 6.722464 5.835234 4.828555 1.342602 8.896332 23 C 8.411372 7.934705 6.760658 2.306665 7.758192 24 C 8.832456 7.994425 6.959040 1.336396 6.848837 25 C 10.254496 9.304845 8.323356 2.439264 5.377691 26 C 11.222329 10.447232 9.384149 3.713540 4.824557 27 C 12.544542 11.674825 10.655845 4.857625 3.501735 28 C 12.970750 11.876284 10.973129 5.058406 2.591920 29 C 12.154136 10.894498 10.091500 4.225304 3.508902 30 C 10.787989 9.573711 8.743039 2.842136 4.826895 31 C 14.373862 13.228580 12.355092 6.455671 1.163637 32 H 2.156130 2.103563 3.133585 8.956919 16.432464 33 H 2.158821 3.229844 2.127093 6.536066 13.932435 34 H 4.082814 4.023036 3.532199 5.930562 13.342610 35 H 6.808060 5.656093 6.095345 7.752361 14.339738 36 H 6.262126 4.755365 4.160737 2.543246 9.734920 37 H 9.117944 8.823779 7.597924 3.343603 7.691809 38 H 11.050409 10.489194 9.341566 4.069426 5.620475 39 H 13.322946 12.563446 11.496333 5.816094 3.487858 40 H 12.666885 11.255169 10.557197 4.864626 3.500221 41 H 10.224414 8.856536 8.132751 2.493951 5.642931 42 H 4.214485 2.520315 2.059977 4.726258 11.925511 43 H 3.971072 3.233250 2.075213 4.517470 11.759207 11 12 13 14 15 11 C 0.000000 12 C 2.099230 0.000000 13 C 3.481836 2.513645 0.000000 14 C 4.334307 3.250332 1.550392 0.000000 15 C 4.218439 3.794964 2.570028 1.571186 0.000000 16 C 4.245281 3.904045 3.553744 2.569552 1.396860 17 C 4.796167 4.956675 4.712159 3.838030 2.392520 18 C 5.340444 5.803133 5.135035 4.368999 2.797887 19 C 5.306642 5.728969 4.519409 3.886587 2.447247 20 C 4.739946 4.790145 3.244453 2.601340 1.398358 21 C 5.678033 4.620103 2.476435 1.474674 2.420984 22 C 6.831096 5.488914 3.541931 2.565077 3.618137 23 C 8.789487 7.113876 5.570752 4.710033 5.845815 24 C 9.002274 7.554984 5.627644 4.778846 5.758905 25 C 10.367062 8.979321 6.948436 6.152961 7.037743 26 C 11.450593 9.919776 8.044357 7.273375 8.244820 27 C 12.721226 11.245550 9.284843 8.538461 9.444675 28 C 13.003875 11.703025 9.560106 8.830738 9.596171 29 C 12.070764 10.928667 8.668703 7.944611 8.591490 30 C 10.728859 9.562370 7.329964 6.571137 7.258521 31 C 14.377766 13.109754 10.932708 10.226145 10.951046 32 H 1.081853 3.144437 4.470754 5.295744 4.975657 33 H 3.158995 1.079380 2.834691 3.350446 4.185865 34 H 4.276572 3.578638 3.755537 2.793661 2.177507 35 H 6.122479 6.756167 6.209299 5.454767 3.884230 36 H 5.954083 5.226378 2.872919 2.191644 2.652007 37 H 9.605531 7.820866 6.475675 5.652335 6.810397 38 H 11.405376 9.737206 8.071975 7.309364 8.381002 39 H 13.571328 12.011789 10.150209 9.415829 10.372369 40 H 12.475998 11.483126 9.135584 8.446195 8.963728 41 H 10.052956 9.051039 6.726391 5.980395 6.530076 42 H 3.768493 3.332864 1.086110 2.183272 2.836359 43 H 4.110482 2.754082 1.090026 2.154672 3.501678 16 17 18 19 20 16 C 0.000000 17 C 1.386347 0.000000 18 C 2.437160 1.399315 0.000000 19 C 2.825414 2.411738 1.390066 0.000000 20 C 2.395155 2.714616 2.359646 1.371231 0.000000 21 C 3.587241 4.695882 4.955135 4.216016 2.921930 22 C 4.571944 5.712084 6.063209 5.409778 4.197405 23 C 6.542436 7.710989 8.218236 7.704666 6.555823 24 C 6.647051 7.700836 7.969328 7.276500 6.176654 25 C 7.961206 8.925758 9.064861 8.297911 7.283427 26 C 9.087613 10.095872 10.326942 9.625554 8.596714 27 C 10.319000 11.264334 11.399811 10.647203 9.679982 28 C 10.550828 11.389574 11.352581 10.503830 9.628472 29 C 9.608312 10.376167 10.226164 9.309833 8.485013 30 C 8.277317 9.100856 9.023122 8.131425 7.233828 31 C 11.912886 12.704424 12.603466 11.730929 10.911532 32 H 4.898622 5.188476 5.606851 5.656563 5.315329 33 H 4.261284 5.450407 6.416074 6.369009 5.341274 34 H 1.082727 2.133826 3.405386 3.907315 3.397506 35 H 3.398430 2.137672 1.090344 2.179336 3.370032 36 H 3.971816 4.859193 4.805801 3.817095 2.587337 37 H 7.407105 8.586538 9.169888 8.724020 7.588438 38 H 9.131289 10.213159 10.585337 9.976359 8.897589 39 H 11.199879 12.173804 12.369293 11.657434 10.675236 40 H 10.018364 10.685175 10.395304 9.415124 8.691129 41 H 7.608263 8.356952 8.168058 7.207213 6.357967 42 H 4.018378 4.983759 5.112373 4.254026 3.014508 43 H 4.431854 5.677724 6.173473 5.553540 4.237829 21 22 23 24 25 21 C 0.000000 22 C 1.379599 0.000000 23 C 3.772764 2.409899 0.000000 24 C 3.515634 2.215636 1.409535 0.000000 25 C 4.800557 3.602142 2.557510 1.471264 0.000000 26 C 6.007653 4.715692 3.010647 2.503157 1.402966 27 C 7.211846 5.977062 4.394918 3.772045 2.419625 28 C 7.413116 6.326121 5.208256 4.256919 2.785785 29 C 6.484695 5.558505 4.974650 3.758776 2.422188 30 C 5.118082 4.176054 3.803087 2.482379 1.404086 31 C 8.794029 7.739867 6.610491 5.685218 4.214101 32 H 6.611637 7.816602 9.833061 10.000952 11.346920 33 H 4.619238 5.239118 6.550548 7.166137 8.608992 34 H 3.945430 4.731199 6.428061 6.760930 8.141768 35 H 5.997335 7.064159 9.169580 8.889029 9.924896 36 H 1.086204 2.087529 4.441155 3.853241 4.919373 37 H 4.817384 3.471764 1.081258 2.245216 2.947032 38 H 6.181770 4.823998 2.703335 2.743227 2.170654 39 H 8.138791 6.858289 5.042070 4.644545 3.401328 40 H 6.972510 6.204459 5.919931 4.626032 3.405087 41 H 4.507737 3.805956 4.088022 2.681577 2.155241 42 H 2.677882 3.860684 6.032624 5.844948 7.039885 43 H 2.753920 3.456976 5.144175 5.329261 6.643115 26 27 28 29 30 26 C 0.000000 27 C 1.385399 0.000000 28 C 2.408548 1.403066 0.000000 29 C 2.801021 2.438924 1.403599 0.000000 30 C 2.425142 2.796032 2.404990 1.383732 0.000000 31 C 3.712779 2.448403 1.428316 2.447801 3.709226 32 H 12.462635 13.717492 13.952091 12.974790 11.646247 33 H 9.433773 10.786514 11.359944 10.696991 9.333087 34 H 9.156475 10.443708 10.813416 9.980310 8.628025 35 H 11.185970 12.214200 12.112344 10.965943 9.816449 36 H 6.238855 7.318093 7.314200 6.236379 4.934468 37 H 2.877852 4.208502 5.257492 5.310119 4.325016 38 H 1.082821 2.126500 3.382572 3.883713 3.415294 39 H 2.143473 1.083192 2.164327 3.421225 3.879220 40 H 3.884612 3.421452 2.165035 1.083597 2.144641 41 H 3.405003 3.879108 3.389213 2.139424 1.083108 42 H 8.221883 9.376738 9.502346 8.509541 7.224379 43 H 7.623083 8.877527 9.255216 8.477266 7.156866 31 32 33 34 35 31 C 0.000000 32 H 15.312638 0.000000 33 H 12.776357 4.176614 0.000000 34 H 12.202944 4.999044 3.733026 0.000000 35 H 13.320707 6.242943 7.393740 4.265375 0.000000 36 H 8.633649 6.794249 5.396125 4.562848 5.799037 37 H 6.586205 10.664626 7.150960 7.186798 10.106727 38 H 4.572795 12.446878 9.147773 9.072208 11.473629 39 H 2.678143 14.586806 11.486173 11.257846 13.186790 40 H 2.676942 13.330333 11.337829 10.487467 11.075192 41 H 4.584179 10.923882 8.934326 8.067859 8.944465 42 H 10.826067 4.614151 3.819263 4.458121 6.152001 43 H 10.628947 5.138457 2.738222 4.460413 7.255569 36 37 38 39 40 36 H 0.000000 37 H 5.518645 0.000000 38 H 6.584948 2.205164 0.000000 39 H 8.312064 4.642827 2.443626 0.000000 40 H 6.568137 6.334557 4.967279 4.318222 0.000000 41 H 4.144714 4.818033 4.311723 4.962300 2.467719 42 H 2.643831 7.000965 8.379471 10.295378 8.862897 43 H 3.292700 5.964153 7.565826 9.681637 9.025246 41 42 43 41 H 0.000000 42 H 6.516539 0.000000 43 H 6.680532 1.775263 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190145 0.0587140 0.0551322 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2803.3506291431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.011442 0.012731 -0.006987 Rot= 0.999999 -0.000608 0.000163 -0.000788 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 3.22D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2555 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2840 1251. Error on total polarization charges = 0.01003 SCF Done: E(RAPF) = -1753.54460371 A.U. after 15 cycles NFock= 15 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 0.000715016 -0.000490812 -0.002756559 2 9 -0.000236768 0.001977630 0.002535775 3 9 0.005022860 0.005241088 -0.003448736 4 8 0.004094679 0.000879532 0.000296317 5 1 -0.004811074 0.001218418 -0.001094587 6 7 -0.000385058 -0.002453758 0.001979295 7 7 -0.000741337 0.004003966 0.001657666 8 7 0.001256482 0.003940028 -0.000731256 9 7 -0.000533152 -0.002660303 0.001663401 10 7 0.000461072 -0.000206144 -0.001872877 11 6 -0.001259911 -0.003754359 0.006449210 12 6 0.002179111 -0.000335623 -0.006915290 13 6 -0.001150481 -0.000730468 -0.004803807 14 6 -0.002049725 0.004577497 -0.000963498 15 6 0.000657354 0.000517338 0.001699815 16 6 -0.000091965 -0.000637564 0.000532927 17 6 0.000149689 0.001721714 -0.002812965 18 6 0.001085831 -0.001909333 -0.001256372 19 6 -0.001914400 -0.003112576 -0.001371089 20 6 -0.001664188 -0.002555479 0.000526183 21 6 -0.000266250 -0.003206270 0.005776028 22 6 0.001918587 0.002457123 -0.003923796 23 6 -0.001413209 -0.000004478 0.004048926 24 6 -0.000168481 -0.000196021 0.001048583 25 6 0.000185464 -0.000794609 -0.000487631 26 6 -0.000358680 0.002771555 -0.000387958 27 6 0.000074268 0.002021171 -0.001370510 28 6 -0.000243202 0.000665666 0.000712699 29 6 0.000250069 -0.003139725 0.000450048 30 6 0.000408254 -0.001570654 -0.000609288 31 6 -0.000818082 0.000091682 0.003534501 32 1 -0.000188945 -0.000094925 0.000218619 33 1 -0.000118840 -0.000972527 -0.000652756 34 1 0.000822027 -0.000695736 0.000115314 35 1 -0.000117237 0.000058310 -0.000087581 36 1 -0.001124682 -0.003189311 0.000555970 37 1 -0.000331650 0.000191042 0.000929534 38 1 0.000328967 -0.000906783 -0.000558997 39 1 -0.000261553 0.000290149 0.001135325 40 1 -0.000225762 0.000335236 0.000811960 41 1 0.000344744 -0.000293407 -0.001170045 42 1 -0.000254530 0.001983161 -0.000558067 43 1 0.000774688 -0.001031441 0.001155569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006915290 RMS 0.002071335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012829294 RMS 0.002396023 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=-1.50D-03 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.67D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00830 0.01111 0.01137 0.01177 Eigenvalues --- 0.01417 0.01517 0.01543 0.01578 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 --- 0.02284 0.02313 0.02440 0.02451 0.02511 Eigenvalues --- 0.02548 0.03299 0.04399 0.05488 0.06421 Eigenvalues --- 0.06984 0.07425 0.09284 0.11100 0.12773 Eigenvalues --- 0.15993 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16100 Eigenvalues --- 0.16351 0.16933 0.19498 0.22001 0.22033 Eigenvalues --- 0.22125 0.22975 0.23478 0.23551 0.23671 Eigenvalues --- 0.23815 0.24072 0.24607 0.24962 0.24988 Eigenvalues --- 0.24991 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25868 0.27188 0.27437 0.28091 0.31302 Eigenvalues --- 0.34307 0.34354 0.34949 0.34958 0.35282 Eigenvalues --- 0.35309 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35528 0.35782 0.35793 0.35879 0.36425 Eigenvalues --- 0.39683 0.40987 0.41554 0.42305 0.42397 Eigenvalues --- 0.42879 0.43929 0.44288 0.45354 0.45514 Eigenvalues --- 0.46312 0.46591 0.46669 0.46851 0.47486 Eigenvalues --- 0.48226 0.48496 0.51518 0.51691 0.52295 Eigenvalues --- 0.53653 0.53835 0.54069 0.55557 0.57003 Eigenvalues --- 0.59382 0.63043 1.26316 RFO step: Lambda=-7.61856544D-04 EMin= 2.29903631D-03 Quartic linear search produced a step of -0.70264. Iteration 1 RMS(Cart)= 0.08795207 RMS(Int)= 0.00380332 Iteration 2 RMS(Cart)= 0.00620090 RMS(Int)= 0.00005790 Iteration 3 RMS(Cart)= 0.00002799 RMS(Int)= 0.00005597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00163 0.01100 -0.00670 0.00431 3.34414 R2 3.16411 0.00474 0.02294 -0.01081 0.01213 3.17625 R3 2.55727 -0.00270 -0.01163 0.00637 -0.00526 2.55201 R4 2.59876 0.00287 -0.01586 0.01356 -0.00230 2.59646 R5 1.81976 0.00445 0.00610 -0.00104 0.00506 1.82482 R6 2.65776 -0.00192 0.00740 -0.00888 -0.00148 2.65628 R7 2.57036 -0.00059 -0.00052 -0.00047 -0.00098 2.56938 R8 2.50581 -0.00617 -0.00720 -0.00080 -0.00801 2.49780 R9 2.55817 -0.00322 -0.00008 -0.00382 -0.00390 2.55427 R10 2.49699 -0.00025 -0.00122 0.00063 -0.00058 2.49641 R11 2.53743 0.00417 0.00635 -0.00026 0.00608 2.54351 R12 2.73078 -0.00178 -0.00534 0.00188 -0.00346 2.72732 R13 2.53715 0.00184 -0.00540 0.00586 0.00046 2.53761 R14 2.52542 0.00103 0.00830 -0.00507 0.00322 2.52865 R15 2.19895 -0.00189 -0.00105 0.00001 -0.00104 2.19792 R16 2.04441 -0.00027 0.00019 -0.00084 -0.00066 2.04375 R17 2.03973 0.00047 0.00135 -0.00042 0.00093 2.04066 R18 2.92982 0.00059 -0.00336 0.00492 0.00155 2.93137 R19 2.05245 0.00177 0.00277 -0.00096 0.00181 2.05426 R20 2.05985 0.00173 0.00362 -0.00007 0.00356 2.06341 R21 2.96911 0.00053 0.00098 -0.00207 -0.00109 2.96802 R22 2.78673 0.00424 0.00090 0.00249 0.00339 2.79012 R23 2.63968 0.00139 0.00118 0.00144 0.00269 2.64237 R24 2.64251 0.00210 -0.00132 0.00100 -0.00036 2.64216 R25 2.61982 0.00053 0.00185 -0.00118 0.00077 2.62059 R26 2.04606 0.00072 0.00107 -0.00026 0.00082 2.04688 R27 2.64432 -0.00465 0.00165 -0.00706 -0.00539 2.63894 R28 2.62684 -0.00180 -0.01815 0.01172 -0.00651 2.62034 R29 2.06045 0.00016 -0.00138 0.00115 -0.00023 2.06022 R30 2.59125 0.00123 -0.00817 0.00726 -0.00101 2.59024 R31 2.60706 0.00163 0.00697 -0.00353 0.00345 2.61051 R32 2.05263 -0.00313 -0.00144 -0.00114 -0.00258 2.05005 R33 2.66363 -0.00125 -0.01387 0.00890 -0.00498 2.65865 R34 2.04328 0.00041 0.00029 0.00039 0.00068 2.04396 R35 2.78029 -0.00010 0.00054 -0.00052 0.00002 2.78031 R36 2.65122 -0.00103 -0.00121 -0.00031 -0.00152 2.64970 R37 2.65334 -0.00205 -0.00149 -0.00149 -0.00298 2.65036 R38 2.61802 0.00142 0.00008 0.00172 0.00180 2.61982 R39 2.04623 0.00101 0.00255 -0.00046 0.00208 2.04832 R40 2.65141 -0.00173 -0.00088 -0.00153 -0.00241 2.64900 R41 2.04694 0.00070 0.00171 -0.00027 0.00144 2.04837 R42 2.65242 -0.00103 -0.00144 -0.00020 -0.00164 2.65078 R43 2.69913 0.00156 0.00136 0.00108 0.00244 2.70157 R44 2.61487 0.00188 0.00138 0.00124 0.00262 2.61749 R45 2.04770 0.00048 0.00152 -0.00049 0.00103 2.04873 R46 2.04678 0.00074 0.00125 0.00018 0.00143 2.04821 A1 1.55060 0.00175 -0.00016 0.00421 0.00403 1.55463 A2 1.93168 -0.00402 -0.01919 0.00207 -0.01712 1.91456 A3 1.79397 -0.00271 -0.00152 -0.00885 -0.01037 1.78360 A4 1.79435 -0.00443 -0.00272 -0.01029 -0.01301 1.78134 A5 1.91446 0.00131 -0.00145 0.00574 0.00428 1.91874 A6 2.12182 -0.00272 -0.00672 -0.00103 -0.00773 2.11409 A7 2.24651 0.00141 0.00798 -0.00452 0.00348 2.24998 A8 1.94764 0.00332 0.00562 0.00269 0.00827 1.95591 A9 1.99935 0.00499 0.00412 0.01163 0.01576 2.01511 A10 2.15713 -0.00247 -0.00255 -0.00529 -0.00784 2.14929 A11 2.12665 -0.00252 -0.00154 -0.00638 -0.00793 2.11872 A12 1.92264 0.00084 0.00157 0.00177 0.00333 1.92596 A13 2.22288 -0.00148 -0.00358 -0.00261 -0.00618 2.21670 A14 2.13763 0.00064 0.00203 0.00084 0.00288 2.14051 A15 1.94785 0.00319 0.00902 0.00004 0.00907 1.95691 A16 1.88685 -0.00137 -0.00590 -0.00037 -0.00629 1.88056 A17 1.90392 -0.00060 0.00448 -0.00459 -0.00011 1.90381 A18 1.92983 -0.00135 -0.00584 0.00175 -0.00409 1.92573 A19 1.88691 -0.00064 -0.00326 0.00195 -0.00127 1.88564 A20 1.90817 0.00077 0.00158 0.00116 0.00275 1.91092 A21 1.83207 0.00454 0.00206 -0.00221 -0.00004 1.83203 A22 1.97046 -0.00413 -0.01494 -0.00000 -0.01486 1.95560 A23 1.97434 -0.00561 -0.00906 -0.01159 -0.02055 1.95378 A24 1.93441 -0.00428 -0.00587 0.00772 0.00180 1.93620 A25 1.91763 0.00000 0.01725 -0.00348 0.01362 1.93126 A26 1.83673 0.00906 0.01062 0.00956 0.02006 1.85679 A27 2.09125 -0.01081 -0.00203 -0.00772 -0.00973 2.08152 A28 2.13317 0.01283 -0.00646 0.01646 0.01002 2.14319 A29 2.05836 -0.00206 0.00757 -0.00856 -0.00083 2.05753 A30 2.06907 0.00224 0.00890 -0.00302 0.00617 2.07524 A31 2.13520 -0.00175 -0.00427 0.00328 -0.00104 2.13416 A32 2.07828 -0.00047 -0.00541 0.00019 -0.00528 2.07301 A33 2.05795 0.00123 0.00611 -0.00161 0.00439 2.06233 A34 2.09451 -0.00116 -0.00094 -0.00178 -0.00282 2.09169 A35 2.13042 -0.00009 -0.00570 0.00323 -0.00233 2.12810 A36 2.08876 -0.00101 -0.02434 0.01594 -0.00839 2.08037 A37 2.05583 0.00050 0.01374 -0.00949 0.00429 2.06012 A38 2.13789 0.00051 0.00997 -0.00630 0.00371 2.14161 A39 2.04931 0.00385 0.05152 -0.03208 0.01923 2.06854 A40 2.04118 0.00668 0.01777 -0.00633 0.01136 2.05254 A41 2.07501 -0.00370 0.02086 -0.01902 0.00177 2.07678 A42 2.16700 -0.00297 -0.03924 0.02535 -0.01411 2.15289 A43 2.23296 -0.00287 0.00085 -0.00647 -0.00562 2.22734 A44 2.04007 0.00263 0.00318 0.00125 0.00443 2.04451 A45 2.01009 0.00024 -0.00398 0.00523 0.00125 2.01134 A46 1.97707 -0.00355 -0.00508 -0.00322 -0.00831 1.96875 A47 2.18791 0.00112 0.00100 -0.00046 0.00055 2.18847 A48 2.11598 0.00246 0.00462 0.00370 0.00834 2.12432 A49 1.95520 -0.00129 -0.00433 0.00043 -0.00394 1.95126 A50 2.09040 0.00158 0.00485 0.00072 0.00557 2.09598 A51 2.23755 -0.00029 -0.00059 -0.00102 -0.00160 2.23595 A52 1.99422 -0.00024 0.00392 -0.00398 -0.00010 1.99412 A53 2.10419 -0.00043 -0.00736 0.00514 -0.00221 2.10197 A54 2.18475 0.00067 0.00344 -0.00122 0.00223 2.18698 A55 2.11373 0.00221 0.00551 0.00070 0.00621 2.11993 A56 2.08335 -0.00094 -0.00078 -0.00139 -0.00216 2.08119 A57 2.08611 -0.00127 -0.00473 0.00069 -0.00404 2.08207 A58 2.10132 0.00087 0.00310 -0.00043 0.00267 2.10400 A59 2.11418 -0.00091 -0.00471 0.00099 -0.00371 2.11047 A60 2.06767 0.00004 0.00159 -0.00056 0.00103 2.06870 A61 2.08532 0.00089 0.00305 -0.00036 0.00269 2.08802 A62 2.09485 0.00056 0.00298 0.00010 0.00309 2.09794 A63 2.10301 -0.00144 -0.00603 0.00025 -0.00578 2.09723 A64 2.10626 -0.00211 -0.00718 0.00070 -0.00647 2.09978 A65 2.08921 0.00062 0.00228 0.00011 0.00238 2.09159 A66 2.08772 0.00149 0.00490 -0.00081 0.00409 2.09181 A67 2.08165 0.00154 0.00520 -0.00036 0.00484 2.08649 A68 2.10283 -0.00156 -0.00624 0.00031 -0.00593 2.09690 A69 2.09870 0.00002 0.00104 0.00005 0.00109 2.09980 A70 2.10571 0.00008 0.00055 -0.00024 0.00031 2.10602 A71 2.08671 -0.00108 -0.00598 0.00109 -0.00490 2.08181 A72 2.09077 0.00099 0.00543 -0.00085 0.00459 2.09535 A73 3.13159 0.00097 0.00999 -0.00611 0.00388 3.13546 A74 3.14100 0.00003 0.00042 -0.00063 -0.00021 3.14079 D1 -0.00910 0.00010 -0.00217 0.01485 0.01266 0.00356 D2 3.06120 0.00057 0.00754 0.01533 0.02285 3.08405 D3 0.00538 -0.00014 0.00105 -0.01638 -0.01537 -0.00999 D4 3.13896 -0.00006 -0.00448 -0.00075 -0.00522 3.13374 D5 -2.92263 0.00208 0.00862 -0.00189 0.00676 -2.91587 D6 -0.81364 -0.00252 -0.00543 0.00611 0.00066 -0.81298 D7 1.26989 0.00225 -0.00868 0.01019 0.00151 1.27140 D8 0.00236 -0.00002 -0.00159 0.00553 0.00396 0.00631 D9 3.13317 0.00013 0.00138 0.00162 0.00301 3.13618 D10 -0.00378 0.00002 -0.00023 -0.00132 -0.00153 -0.00531 D11 -3.13669 -0.00018 -0.00470 -0.00087 -0.00556 3.14093 D12 -0.00240 -0.00001 -0.00264 0.00597 0.00329 0.00089 D13 -3.11623 -0.00003 0.00298 -0.00062 0.00240 -3.11383 D14 -0.00001 0.00003 0.00266 -0.00720 -0.00456 -0.00457 D15 -3.13103 -0.00012 -0.00024 -0.00338 -0.00362 -3.13465 D16 0.00408 0.00001 0.00189 -0.00297 -0.00109 0.00299 D17 3.13750 0.00018 0.00609 -0.00341 0.00268 3.14018 D18 3.11536 -0.00005 -0.00468 0.00432 -0.00033 3.11503 D19 -0.03441 0.00012 -0.00047 0.00388 0.00344 -0.03097 D20 1.79370 -0.00056 -0.00567 0.00251 -0.00315 1.79056 D21 -0.33228 0.00003 -0.00008 0.00056 0.00048 -0.33180 D22 -2.40564 0.00024 -0.00109 0.00197 0.00086 -2.40478 D23 -1.31439 -0.00056 0.00142 -0.00563 -0.00419 -1.31858 D24 2.84281 0.00003 0.00702 -0.00759 -0.00056 2.84226 D25 0.76945 0.00023 0.00601 -0.00618 -0.00018 0.76927 D26 0.01028 0.00000 0.00274 -0.00874 -0.00603 0.00425 D27 -3.06332 -0.00040 -0.00641 -0.00903 -0.01546 -3.07878 D28 -0.00617 -0.00013 -0.00198 -0.00399 -0.00598 -0.01215 D29 -3.14005 -0.00005 -0.00199 0.00291 0.00090 -3.13915 D30 1.13352 0.00031 0.00409 -0.00422 -0.00009 1.13343 D31 -0.99907 0.00486 0.02395 -0.00713 0.01683 -0.98224 D32 -3.02162 -0.00369 0.00395 -0.02123 -0.01732 -3.03894 D33 -3.04870 -0.00022 -0.00138 -0.00347 -0.00481 -3.05351 D34 1.10190 0.00433 0.01848 -0.00639 0.01211 1.11401 D35 -0.92065 -0.00422 -0.00151 -0.02049 -0.02204 -0.94269 D36 -0.96037 -0.00047 -0.00484 0.00017 -0.00465 -0.96502 D37 -3.09295 0.00407 0.01502 -0.00274 0.01227 -3.08068 D38 1.16768 -0.00447 -0.00498 -0.01685 -0.02188 1.14580 D39 -0.15308 0.00195 0.10676 -0.00150 0.10525 -0.04783 D40 3.02007 0.00349 0.12947 -0.00808 0.12148 3.14154 D41 1.89657 0.00214 0.09610 0.00090 0.09685 1.99343 D42 -1.21347 0.00368 0.11880 -0.00568 0.11308 -1.10039 D43 -2.31447 0.00520 0.11986 0.00634 0.12620 -2.18827 D44 0.85868 0.00674 0.14256 -0.00024 0.14242 1.00110 D45 0.11152 0.00159 0.01010 -0.01665 -0.00651 0.10501 D46 -3.04295 0.00179 0.02082 -0.01581 0.00503 -3.03792 D47 -1.92939 -0.00061 0.00182 -0.00436 -0.00253 -1.93191 D48 1.19932 -0.00041 0.01254 -0.00351 0.00902 1.20835 D49 2.27045 -0.00070 -0.00672 -0.01711 -0.02385 2.24659 D50 -0.88403 -0.00050 0.00400 -0.01627 -0.01230 -0.89633 D51 -3.12591 0.00016 0.01072 -0.00065 0.01007 -3.11585 D52 -0.02287 0.00063 -0.00737 0.01298 0.00558 -0.01728 D53 -0.01453 -0.00104 -0.01151 0.00611 -0.00516 -0.01969 D54 3.08852 -0.00057 -0.02960 0.01973 -0.00964 3.07888 D55 0.03073 0.00398 0.02293 0.01303 0.03605 0.06678 D56 -3.11026 -0.00110 -0.00867 -0.00414 -0.01278 -3.12304 D57 -3.07988 0.00565 0.04555 0.00656 0.05223 -3.02766 D58 0.06232 0.00057 0.01395 -0.01061 0.00340 0.06571 D59 3.11254 0.00131 0.01390 0.01080 0.02476 3.13730 D60 -0.05581 0.00046 -0.00205 0.00369 0.00175 -0.05406 D61 0.00821 0.00089 0.03136 -0.00245 0.02900 0.03721 D62 3.12304 0.00004 0.01542 -0.00955 0.00599 3.12903 D63 -3.08652 -0.00048 -0.00598 -0.01501 -0.02089 -3.10741 D64 0.09440 -0.00066 0.00778 -0.01924 -0.01141 0.08299 D65 0.08237 0.00035 0.01010 -0.00777 0.00239 0.08476 D66 -3.01989 0.00017 0.02386 -0.01200 0.01187 -3.00802 D67 -0.03518 -0.00071 -0.00700 0.00305 -0.00391 -0.03909 D68 3.06517 -0.00052 -0.02137 0.00745 -0.01386 3.05130 D69 3.10548 -0.00500 -0.03723 -0.01154 -0.04856 3.05692 D70 -0.03673 0.00018 -0.00495 0.00594 0.00092 -0.03581 D71 0.08442 -0.00017 -0.00354 -0.00054 -0.00407 0.08035 D72 -3.13378 0.00010 0.00659 -0.00029 0.00631 -3.12747 D73 -3.04448 -0.00038 -0.01409 -0.00135 -0.01545 -3.05993 D74 0.02051 -0.00011 -0.00396 -0.00110 -0.00508 0.01543 D75 -0.00083 0.00019 0.00024 0.01556 0.01579 0.01496 D76 3.13264 0.00010 0.00020 0.00832 0.00850 3.14114 D77 -3.13357 0.00009 0.00629 -0.00171 0.00459 -3.12898 D78 -0.00010 0.00000 0.00625 -0.00895 -0.00270 -0.00280 D79 -3.05452 -0.00005 0.00502 -0.00978 -0.00476 -3.05928 D80 0.08693 -0.00007 0.00460 -0.00963 -0.00503 0.08190 D81 0.09567 0.00005 0.00502 -0.00207 0.00295 0.09862 D82 -3.04606 0.00002 0.00459 -0.00192 0.00267 -3.04339 D83 -3.13985 -0.00001 0.00086 -0.00072 0.00015 -3.13971 D84 0.00671 0.00004 0.00280 -0.00144 0.00136 0.00808 D85 0.00188 0.00002 0.00129 -0.00087 0.00042 0.00230 D86 -3.13474 0.00006 0.00323 -0.00159 0.00164 -3.13310 D87 3.14080 -0.00002 -0.00110 0.00031 -0.00078 3.14002 D88 0.00077 -0.00001 -0.00160 0.00089 -0.00071 0.00006 D89 -0.00093 -0.00004 -0.00152 0.00046 -0.00105 -0.00198 D90 -3.14096 -0.00004 -0.00202 0.00104 -0.00098 3.14125 D91 -0.00144 0.00001 -0.00013 0.00053 0.00040 -0.00104 D92 -3.14126 0.00002 0.00054 0.00008 0.00062 -3.14064 D93 3.13531 -0.00003 -0.00205 0.00124 -0.00080 3.13451 D94 -0.00451 -0.00002 -0.00138 0.00079 -0.00059 -0.00509 D95 0.00005 -0.00003 -0.00083 0.00021 -0.00062 -0.00056 D96 -3.14151 -0.00000 -0.00013 0.00015 0.00003 -3.14148 D97 3.13986 -0.00003 -0.00149 0.00067 -0.00082 3.13904 D98 -0.00170 -0.00001 -0.00079 0.00061 -0.00018 -0.00188 D99 0.00089 0.00000 0.00060 -0.00061 -0.00001 0.00088 D100 3.14115 0.00002 0.00077 -0.00032 0.00045 -3.14159 D101 -3.14073 -0.00002 -0.00010 -0.00055 -0.00065 -3.14138 D102 -0.00047 -0.00000 0.00007 -0.00026 -0.00019 -0.00067 D103 -0.00044 0.00003 0.00058 0.00027 0.00084 0.00040 D104 3.13959 0.00002 0.00107 -0.00031 0.00076 3.14035 D105 -3.14070 0.00002 0.00041 -0.00002 0.00039 -3.14031 D106 -0.00068 0.00001 0.00091 -0.00060 0.00031 -0.00037 Item Value Threshold Converged? Maximum Force 0.012829 0.000002 NO RMS Force 0.002396 0.000001 NO Maximum Displacement 0.567150 0.000006 NO RMS Displacement 0.089742 0.000004 NO Predicted change in Energy=-1.028581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174487 5.376325 7.707372 2 9 0 -0.328145 7.410490 1.423132 3 9 0 2.911922 10.210559 4.781617 4 8 0 2.697875 5.953776 5.042124 5 1 0 1.752687 5.758347 5.011843 6 7 0 5.192796 6.031635 1.677196 7 7 0 4.941437 8.116718 2.529956 8 7 0 4.749178 7.181966 3.487169 9 7 0 1.873619 7.744073 8.746588 10 7 0 -0.064061 9.103498 15.975665 11 6 0 5.200092 7.375052 1.467796 12 6 0 4.899880 5.951198 2.963597 13 6 0 4.399897 7.556654 4.836443 14 6 0 2.891779 7.343193 5.130177 15 6 0 2.002847 8.128927 4.100984 16 6 0 1.198097 7.414860 3.207853 17 6 0 0.439791 8.115241 2.281826 18 6 0 0.408105 9.511134 2.257472 19 6 0 1.232355 10.221516 3.116944 20 6 0 2.018507 9.523072 3.996117 21 6 0 2.542446 7.865462 6.466277 22 6 0 2.185238 7.141872 7.587503 23 6 0 1.741521 5.516049 9.325426 24 6 0 1.632919 6.861254 9.722913 25 6 0 1.270710 7.322602 11.072213 26 6 0 1.109360 6.422102 12.134813 27 6 0 0.765571 6.877422 13.398323 28 6 0 0.579388 8.250019 13.613556 29 6 0 0.740027 9.160223 12.558390 30 6 0 1.083267 8.693706 11.300177 31 6 0 0.224945 8.724360 14.914767 32 1 0 5.412293 7.822513 0.506337 33 1 0 4.791837 5.051266 3.550599 34 1 0 1.175819 6.332111 3.187985 35 1 0 -0.303989 9.995956 1.589302 36 1 0 2.565726 8.941966 6.598454 37 1 0 1.585147 4.628525 9.923540 38 1 0 1.255443 5.357865 11.990074 39 1 0 0.643148 6.176387 14.215952 40 1 0 0.595383 10.221224 12.727857 41 1 0 1.208368 9.389612 10.478695 42 1 0 4.666443 8.602093 4.969583 43 1 0 4.970844 6.943176 5.536391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063474 0.000000 3 F 5.698567 5.442228 0.000000 4 O 2.776856 4.937197 4.270115 0.000000 5 H 2.754947 4.465231 4.606411 0.965655 0.000000 6 N 6.775149 5.696189 5.683592 4.189682 4.798844 7 N 6.478534 5.430682 3.684166 4.002859 4.678654 8 N 5.263030 5.485589 3.771403 2.852049 3.651066 9 N 2.603214 7.654545 4.783578 4.196143 4.231555 10 N 9.341712 14.653062 11.635668 11.708602 11.605860 11 C 7.216752 5.528531 4.925163 4.588784 5.201789 12 C 5.501059 5.642234 5.039774 3.028054 3.759964 13 C 4.236569 5.833218 3.043072 2.346998 3.205057 14 C 3.320393 4.910664 2.888544 1.405643 1.955319 15 C 4.540078 3.622233 2.371259 2.469836 2.551842 16 C 5.035338 2.348332 3.637288 2.783640 2.511172 17 C 6.320394 1.350465 4.092767 4.170146 3.838182 18 C 7.065279 2.377160 3.623480 5.064794 4.845397 19 C 6.740587 3.634010 2.364784 4.905881 4.876604 20 C 5.567159 4.073085 1.373987 3.780945 3.908390 21 C 2.805622 5.820705 2.911026 2.388915 2.679372 22 C 1.769645 6.662486 4.221126 2.855403 2.955549 23 C 1.680797 8.385623 6.637353 4.410543 4.320397 24 C 2.561389 8.545981 6.104924 4.885430 4.839930 25 C 3.990859 9.781044 7.113752 6.346058 6.277521 26 C 4.672299 10.852808 8.465881 7.283471 7.182698 27 C 6.051880 12.036842 9.484948 8.626296 8.518202 28 C 6.759103 12.252954 9.342782 9.123057 9.031862 29 C 6.317273 11.322390 8.142391 8.402900 8.339581 30 C 5.010391 10.059559 6.938043 7.019786 6.971915 31 C 8.182701 13.566738 10.588171 10.548014 10.449839 32 H 8.265720 5.827770 5.498421 5.606568 6.160607 33 H 4.922900 6.025469 5.627414 2.724674 3.445523 34 H 4.726068 2.557248 4.538289 2.428502 1.997108 35 H 8.056960 2.590912 4.536410 6.105111 5.822459 36 H 3.754539 6.124040 2.242783 3.371781 3.648808 37 H 2.412038 9.146417 7.704466 5.179061 5.042751 38 H 4.380242 10.880316 8.846152 7.121076 7.007378 39 H 6.733997 12.888858 10.508499 9.403754 9.280165 40 H 7.153453 11.685458 8.277028 9.038920 8.988520 41 H 4.971930 9.395798 6.002728 6.601508 6.585502 42 H 4.910287 6.240444 2.387642 3.300623 4.071689 43 H 3.871408 6.724327 3.935052 2.527766 3.469223 6 7 8 9 10 6 N 0.000000 7 N 2.266704 0.000000 8 N 2.189991 1.351659 0.000000 9 N 7.995354 6.942398 6.020490 0.000000 10 N 15.540820 14.381093 13.521172 7.606720 0.000000 11 C 1.359658 1.321043 2.078094 8.011393 15.529878 12 C 1.321778 2.208902 1.345967 6.768726 14.279062 13 C 3.596556 2.434506 1.443235 4.659017 12.099666 14 C 4.351775 3.400087 2.485036 3.778331 11.378060 15 C 4.522074 3.332205 2.969148 4.663309 12.092557 16 C 4.495981 3.868429 3.569655 5.589481 12.940693 17 C 5.224753 4.508479 4.571069 6.632253 13.738695 18 C 5.944485 4.750762 5.077608 6.883231 13.732368 19 C 5.942480 4.304883 4.663044 6.183998 12.972176 20 C 5.257721 3.559632 3.632681 5.074723 12.166458 21 C 5.772571 4.616591 3.769870 2.379471 9.937558 22 C 6.723820 5.841724 4.836128 1.342844 8.903290 23 C 8.406697 7.948670 6.775435 2.305774 7.768886 24 C 8.837112 8.016303 6.978426 1.338102 6.855969 25 C 10.262343 9.331399 8.345802 2.439194 5.384891 26 C 11.233373 10.479019 9.413152 3.716419 4.828969 27 C 12.557886 11.708762 10.686105 4.859783 3.505195 28 C 12.987743 11.911820 11.003255 5.061462 2.592683 29 C 12.166166 10.922923 10.113053 4.221415 3.511060 30 C 10.797065 9.598706 8.761698 2.836771 4.831613 31 C 14.393179 13.266427 12.386996 6.459529 1.163088 32 H 2.150891 2.098403 3.120157 8.968284 16.459996 33 H 2.152100 3.234361 2.132071 6.539535 13.942115 34 H 4.302193 4.218732 3.685195 5.777424 13.143159 35 H 6.777773 5.650740 6.087277 7.812790 14.416014 36 H 6.292082 4.783065 4.188694 2.555082 9.740327 37 H 9.109667 8.837265 7.613017 3.342914 7.705419 38 H 11.059483 10.521010 9.371922 4.073859 5.626348 39 H 13.339440 12.601694 11.531585 5.821137 3.487794 40 H 12.680929 11.283365 10.577401 4.860109 3.497490 41 H 10.228297 8.873473 8.142019 2.480030 5.649567 42 H 4.210001 2.502597 2.054545 4.775127 11.990118 43 H 3.971594 3.227494 2.074962 4.532065 11.789644 11 12 13 14 15 11 C 0.000000 12 C 2.086841 0.000000 13 C 3.467142 2.516947 0.000000 14 C 4.329245 3.265607 1.551214 0.000000 15 C 4.210034 3.798546 2.571817 1.570610 0.000000 16 C 4.364098 3.988128 3.594987 2.563011 1.398284 17 C 4.885795 5.004027 4.745580 3.836849 2.398472 18 C 5.305617 5.774755 5.138627 4.372761 2.802185 19 C 5.154123 5.631152 4.482353 3.884783 2.437400 20 C 4.596616 4.703901 3.200620 2.607790 1.398170 21 C 5.682288 4.635803 2.490350 1.476469 2.440326 22 C 6.826019 5.492494 3.555993 2.564796 3.628134 23 C 8.784074 7.116000 5.601963 4.718226 5.847239 24 C 9.007534 7.562380 5.658386 4.786461 5.774939 25 C 10.377264 8.988953 6.980789 6.159226 7.055792 26 C 11.464182 9.934838 8.085855 7.286313 8.261597 27 C 12.737743 11.262056 9.326064 8.549850 9.462432 28 C 13.024438 11.720617 9.597644 8.839525 9.619248 29 C 12.086368 10.939025 8.694512 7.944179 8.613129 30 C 10.740708 9.570081 7.353419 6.569893 7.279627 31 C 14.401172 13.129201 10.971161 10.235127 10.975125 32 H 1.081505 3.130896 4.454823 5.287971 4.963839 33 H 3.147177 1.079872 2.843234 3.370196 4.189677 34 H 4.499061 3.750209 3.822511 2.781890 2.178553 35 H 6.097443 6.732681 6.214552 5.457827 3.887909 36 H 5.976517 5.254060 2.896196 2.195044 2.686115 37 H 9.597439 7.821619 6.509632 5.661540 6.806573 38 H 11.416989 9.752500 8.117678 7.326479 8.394947 39 H 13.591101 12.032705 10.197720 9.432342 10.391043 40 H 12.493719 11.493589 9.156892 8.442821 8.987858 41 H 10.059255 9.051334 6.736513 5.968948 6.549482 42 H 3.748723 3.332524 1.087068 2.181755 2.841319 43 H 4.097870 2.758319 1.091908 2.155815 3.503628 16 17 18 19 20 16 C 0.000000 17 C 1.386754 0.000000 18 C 2.433450 1.396465 0.000000 19 C 2.808337 2.400411 1.386623 0.000000 20 C 2.395619 2.722705 2.369899 1.370695 0.000000 21 C 3.553539 4.689689 4.997769 4.299461 3.020575 22 C 4.497811 5.669589 6.097609 5.511632 4.312304 23 C 6.428490 7.619881 8.227677 7.806786 6.673416 24 C 6.552980 7.639752 8.015912 7.422307 6.326938 25 C 7.865235 8.865077 9.123235 8.467081 7.447980 26 C 8.982431 10.019801 10.372838 9.786350 8.756766 27 C 10.213794 11.189943 11.453505 10.821626 9.847375 28 C 10.457483 11.333391 11.427179 10.700095 9.807491 29 C 9.523059 10.333919 10.312237 9.513654 8.664796 30 C 8.193554 9.059764 9.104644 8.325967 7.410251 31 C 11.820053 12.649442 12.683047 11.935031 11.093770 32 H 5.022332 5.288083 5.564154 5.481092 5.156379 33 H 4.314977 5.471566 6.385900 6.292016 5.280804 34 H 1.083160 2.131294 3.400210 3.890464 3.397856 35 H 3.396767 2.137729 1.090220 2.178284 3.377923 36 H 3.962150 4.882248 4.880923 3.941578 2.722001 37 H 7.281065 8.477312 9.164819 8.816788 7.699268 38 H 9.020084 10.125141 10.615610 10.118699 9.046246 39 H 11.091439 12.092306 12.416966 11.827857 10.841446 40 H 9.943310 10.657341 10.496107 9.631997 8.874457 41 H 7.534248 8.330870 8.260975 7.408645 6.534368 42 H 4.067264 5.032459 5.129849 4.224661 2.967727 43 H 4.458497 5.700559 6.177727 5.529696 4.212434 21 22 23 24 25 21 C 0.000000 22 C 1.381422 0.000000 23 C 3.786284 2.420859 0.000000 24 C 3.527230 2.223461 1.406899 0.000000 25 C 4.809018 3.607246 2.556670 1.471274 0.000000 26 C 6.022402 4.727961 3.018811 2.506837 1.402161 27 C 7.224041 5.987572 4.403897 3.776400 2.421599 28 C 7.421933 6.334040 5.216628 4.263298 2.792214 29 C 6.483746 5.556266 4.973434 3.757984 2.422230 30 C 5.116813 4.172106 3.798742 2.479467 1.402508 31 C 8.802585 7.748278 6.620725 5.692882 4.221822 32 H 6.615040 7.811534 9.827038 10.007645 11.359593 33 H 4.634721 5.240380 6.547448 7.166050 8.609992 34 H 3.868595 4.585891 6.217246 6.572230 7.946768 35 H 6.035402 7.093691 9.170675 8.929367 9.977579 36 H 1.084838 2.088858 4.455625 3.868040 4.930915 37 H 4.831857 3.483402 1.081616 2.242234 2.945568 38 H 6.201351 4.840437 2.713235 2.746395 2.168615 39 H 8.155843 6.873612 5.055662 4.651461 3.404518 40 H 6.967643 6.199458 5.918516 4.625534 3.405765 41 H 4.494696 3.790198 4.076613 2.672835 2.151437 42 H 2.700756 3.891289 6.087052 5.901435 7.100014 43 H 2.759061 3.464988 5.178996 5.354943 6.669354 26 27 28 29 30 26 C 0.000000 27 C 1.386349 0.000000 28 C 2.410152 1.401789 0.000000 29 C 2.795198 2.432555 1.402731 0.000000 30 C 2.420224 2.793212 2.408833 1.385118 0.000000 31 C 3.716279 2.450114 1.429608 2.451082 3.715228 32 H 12.477895 13.736394 13.976371 12.995057 11.662179 33 H 9.440792 10.794597 11.368371 10.697709 9.331495 34 H 8.947528 10.233116 10.617280 9.797582 8.449458 35 H 11.223983 12.260594 12.182419 11.050307 9.895525 36 H 6.254758 7.330834 7.323660 6.237119 4.936144 37 H 2.886697 4.219403 5.267162 5.309703 4.321193 38 H 1.083923 2.128895 3.384864 3.878990 3.410782 39 H 2.146827 1.083953 2.160300 3.414700 3.877157 40 H 3.879330 3.414601 2.161103 1.084142 2.147001 41 H 3.399801 3.877034 3.394355 2.144083 1.083867 42 H 8.291305 9.446426 9.567981 8.562607 7.274886 43 H 7.663012 8.916200 9.286190 8.492560 7.169298 31 32 33 34 35 31 C 0.000000 32 H 15.340299 0.000000 33 H 12.786416 4.163209 0.000000 34 H 12.006017 5.230702 3.853264 0.000000 35 H 13.396445 6.210680 7.366416 4.262555 0.000000 36 H 8.642204 6.816891 5.420566 4.513810 5.868369 37 H 6.598361 10.655154 7.146743 6.959702 10.091465 38 H 4.577013 12.459137 9.155589 8.856199 11.494336 39 H 2.674958 14.608492 11.499012 11.041922 13.225674 40 H 2.675893 13.353726 11.338463 10.318491 11.177075 41 H 4.592213 10.935114 8.925302 7.905936 9.037488 42 H 10.892592 4.591797 3.825913 4.528947 6.170441 43 H 10.660681 5.125384 2.748588 4.504512 7.261050 36 37 38 39 40 36 H 0.000000 37 H 5.533851 0.000000 38 H 6.605467 2.216124 0.000000 39 H 8.328927 4.659189 2.449371 0.000000 40 H 6.564171 6.334201 4.963090 4.310152 0.000000 41 H 4.135104 4.808129 4.305980 4.960985 2.475087 42 H 2.679878 7.058705 8.452647 10.371418 8.909878 43 H 3.302686 6.005633 7.613635 9.728911 9.033684 41 42 43 41 H 0.000000 42 H 6.552006 0.000000 43 H 6.675901 1.779309 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3143059 0.0583215 0.0551289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.3093752535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.029683 -0.006333 0.001762 Rot= 0.999999 -0.000024 -0.000267 -0.001481 Ang= -0.17 deg. B after Tr= 0.013519 -0.017439 0.008424 Rot= 1.000000 0.000584 -0.000389 -0.000492 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 945 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3352 2688. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54708236 A.U. after 13 cycles NFock= 13 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 -0.000560117 -0.001085449 -0.000772367 2 9 0.000515272 0.000945109 0.000743612 3 9 0.000613101 -0.001685211 0.001483047 4 8 0.001293151 -0.001436654 -0.000578694 5 1 -0.001541904 0.000222324 -0.000653839 6 7 -0.000732382 0.001338123 0.001220519 7 7 -0.000756168 -0.001446677 -0.000791924 8 7 -0.000273097 0.000656053 0.002782249 9 7 -0.000371644 -0.000591198 0.000669556 10 7 0.000190810 0.000027509 -0.000710589 11 6 0.001123669 0.000677041 -0.001872903 12 6 0.000355478 -0.000574678 -0.000630826 13 6 -0.000237947 -0.000273800 -0.001196078 14 6 0.000008767 0.002110427 -0.001229076 15 6 0.000514527 -0.000002260 0.001084374 16 6 -0.000585784 -0.000103384 0.000541289 17 6 -0.000478194 -0.000302832 -0.000645043 18 6 -0.000074223 0.000399895 -0.000234770 19 6 -0.000849293 -0.002369444 -0.000476343 20 6 0.001356681 0.000058216 -0.000129858 21 6 -0.000054372 0.000924640 0.000609527 22 6 0.000940801 0.001327885 -0.000237075 23 6 0.000640438 0.000154103 0.001577492 24 6 -0.000604890 0.000138665 -0.000655899 25 6 0.000107220 -0.000430487 -0.000254669 26 6 -0.000156749 0.000877760 0.000154902 27 6 0.000142459 0.000300996 -0.000754422 28 6 -0.000099535 0.000576038 0.000259303 29 6 0.000172344 -0.001046180 -0.000221353 30 6 -0.000009239 0.000059925 0.000157030 31 6 -0.000300654 -0.000248960 0.001138875 32 1 0.000092878 0.000087290 -0.000309110 33 1 -0.000128787 -0.000268659 0.000041163 34 1 0.000296677 -0.000121392 -0.000520963 35 1 0.000020296 0.000080615 -0.000022805 36 1 -0.000242625 0.000582157 -0.000351058 37 1 -0.000111306 0.000086839 0.000293800 38 1 0.000121377 -0.000326987 -0.000156627 39 1 -0.000066895 0.000030995 0.000334002 40 1 -0.000072630 0.000171143 0.000245813 41 1 0.000112018 -0.000104576 -0.000317440 42 1 -0.000278452 0.000832527 -0.000176295 43 1 -0.000031077 -0.000247447 0.000563473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782249 RMS 0.000754411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004637976 RMS 0.000780641 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= -4.08D-04 DEPred=-1.03D-03 R= 3.96D-01 Trust test= 3.96D-01 RLast= 1.94D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00862 0.01119 0.01134 0.01174 Eigenvalues --- 0.01412 0.01501 0.01550 0.01588 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 0.02213 0.02251 0.02262 Eigenvalues --- 0.02280 0.02313 0.02444 0.02460 0.02511 Eigenvalues --- 0.02548 0.03229 0.04383 0.05482 0.06715 Eigenvalues --- 0.07253 0.07432 0.09439 0.11149 0.12822 Eigenvalues --- 0.15988 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16135 Eigenvalues --- 0.16290 0.17101 0.19350 0.22002 0.22121 Eigenvalues --- 0.22196 0.22983 0.23475 0.23596 0.23693 Eigenvalues --- 0.23863 0.24084 0.24674 0.24972 0.24974 Eigenvalues --- 0.24989 0.24997 0.24999 0.25000 0.25314 Eigenvalues --- 0.26271 0.26964 0.27648 0.28062 0.34255 Eigenvalues --- 0.34342 0.34949 0.34954 0.35096 0.35291 Eigenvalues --- 0.35350 0.35365 0.35429 0.35505 0.35525 Eigenvalues --- 0.35629 0.35786 0.35798 0.35892 0.38780 Eigenvalues --- 0.39763 0.40989 0.41576 0.42227 0.42362 Eigenvalues --- 0.43616 0.44082 0.44931 0.45358 0.45640 Eigenvalues --- 0.46563 0.46599 0.46636 0.47290 0.48178 Eigenvalues --- 0.48252 0.50264 0.51521 0.52097 0.52213 Eigenvalues --- 0.53695 0.53873 0.54312 0.55525 0.57322 Eigenvalues --- 0.59399 0.63153 1.26340 RFO step: Lambda=-2.50842322D-04 EMin= 2.30759958D-03 Quartic linear search produced a step of -0.30727. Iteration 1 RMS(Cart)= 0.03417505 RMS(Int)= 0.00021136 Iteration 2 RMS(Cart)= 0.00039941 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34414 0.00127 0.00349 -0.00063 0.00286 3.34700 R2 3.17625 0.00141 0.00630 -0.00319 0.00311 3.17935 R3 2.55201 -0.00126 -0.00347 0.00192 -0.00155 2.55046 R4 2.59646 0.00040 -0.00623 0.00692 0.00069 2.59715 R5 1.82482 0.00148 0.00111 0.00092 0.00204 1.82686 R6 2.65628 0.00131 0.00369 -0.00240 0.00129 2.65757 R7 2.56938 -0.00038 0.00008 -0.00066 -0.00058 2.56880 R8 2.49780 0.00015 -0.00069 0.00001 -0.00068 2.49712 R9 2.55427 0.00106 0.00116 -0.00049 0.00067 2.55493 R10 2.49641 0.00001 -0.00035 0.00033 -0.00002 2.49639 R11 2.54351 0.00039 0.00091 0.00010 0.00101 2.54452 R12 2.72732 -0.00061 -0.00127 0.00012 -0.00115 2.72617 R13 2.53761 0.00023 -0.00250 0.00298 0.00047 2.53808 R14 2.52865 -0.00056 0.00264 -0.00317 -0.00053 2.52812 R15 2.19792 -0.00069 -0.00014 -0.00028 -0.00041 2.19750 R16 2.04375 0.00033 0.00028 0.00016 0.00044 2.04419 R17 2.04066 0.00026 0.00030 0.00019 0.00050 2.04116 R18 2.93137 -0.00065 -0.00195 0.00093 -0.00102 2.93035 R19 2.05426 0.00071 0.00066 0.00062 0.00128 2.05554 R20 2.06341 0.00048 0.00049 0.00067 0.00116 2.06457 R21 2.96802 -0.00350 0.00076 -0.00903 -0.00827 2.95976 R22 2.79012 0.00147 -0.00065 0.00341 0.00276 2.79288 R23 2.64237 0.00035 -0.00031 0.00107 0.00078 2.64316 R24 2.64216 -0.00327 -0.00047 -0.00395 -0.00443 2.63773 R25 2.62059 0.00044 0.00057 0.00010 0.00071 2.62129 R26 2.04688 0.00012 0.00022 0.00004 0.00025 2.04713 R27 2.63894 -0.00029 0.00238 -0.00337 -0.00099 2.63795 R28 2.62034 -0.00055 -0.00594 0.00515 -0.00081 2.61953 R29 2.06022 0.00004 -0.00053 0.00061 0.00008 2.06029 R30 2.59024 -0.00017 -0.00326 0.00313 -0.00016 2.59008 R31 2.61051 0.00063 0.00199 -0.00102 0.00097 2.61148 R32 2.05005 0.00053 0.00016 0.00054 0.00070 2.05075 R33 2.65865 -0.00043 -0.00454 0.00384 -0.00069 2.65796 R34 2.04396 0.00011 -0.00008 0.00033 0.00025 2.04421 R35 2.78031 -0.00018 0.00023 -0.00055 -0.00032 2.77998 R36 2.64970 -0.00034 -0.00006 -0.00053 -0.00060 2.64910 R37 2.65036 -0.00022 0.00026 -0.00088 -0.00062 2.64974 R38 2.61982 0.00002 -0.00052 0.00077 0.00025 2.62007 R39 2.04832 0.00036 0.00047 0.00030 0.00077 2.04909 R40 2.64900 -0.00024 0.00035 -0.00096 -0.00061 2.64839 R41 2.04837 0.00024 0.00030 0.00022 0.00052 2.04890 R42 2.65078 -0.00024 -0.00013 -0.00035 -0.00048 2.65030 R43 2.70157 0.00034 -0.00016 0.00092 0.00076 2.70233 R44 2.61749 0.00019 -0.00020 0.00074 0.00054 2.61803 R45 2.04873 0.00022 0.00035 0.00009 0.00044 2.04917 R46 2.04821 0.00019 0.00011 0.00035 0.00045 2.04866 A1 1.55463 0.00003 -0.00131 0.00225 0.00092 1.55555 A2 1.91456 -0.00090 -0.00313 -0.00174 -0.00487 1.90969 A3 1.78360 0.00152 0.00252 -0.00042 0.00209 1.78570 A4 1.78134 0.00155 0.00281 -0.00048 0.00231 1.78365 A5 1.91874 -0.00114 -0.00195 0.00016 -0.00179 1.91695 A6 2.11409 0.00016 -0.00056 -0.00000 -0.00056 2.11353 A7 2.24998 0.00097 0.00242 -0.00018 0.00225 2.25223 A8 1.95591 0.00080 -0.00009 0.00263 0.00253 1.95844 A9 2.01511 -0.00166 -0.00304 0.00066 -0.00240 2.01271 A10 2.14929 0.00077 0.00129 -0.00024 0.00105 2.15034 A11 2.11872 0.00089 0.00176 -0.00035 0.00141 2.12013 A12 1.92596 -0.00028 -0.00034 0.00012 -0.00022 1.92575 A13 2.21670 0.00005 0.00033 -0.00106 -0.00073 2.21598 A14 2.14051 0.00023 0.00000 0.00094 0.00095 2.14146 A15 1.95691 0.00025 0.00116 0.00009 0.00125 1.95816 A16 1.88056 -0.00019 -0.00065 -0.00239 -0.00304 1.87752 A17 1.90381 0.00033 0.00199 0.00164 0.00363 1.90743 A18 1.92573 -0.00043 -0.00130 -0.00268 -0.00398 1.92176 A19 1.88564 -0.00017 -0.00104 0.00157 0.00053 1.88617 A20 1.91092 0.00022 -0.00015 0.00188 0.00174 1.91265 A21 1.83203 0.00042 0.00091 0.00357 0.00451 1.83654 A22 1.95560 -0.00008 -0.00197 0.00150 -0.00045 1.95515 A23 1.95378 0.00120 0.00235 0.00543 0.00780 1.96158 A24 1.93620 -0.00054 -0.00312 -0.00243 -0.00556 1.93064 A25 1.93126 -0.00035 0.00336 -0.00481 -0.00148 1.92978 A26 1.85679 -0.00065 -0.00152 -0.00334 -0.00489 1.85190 A27 2.08152 0.00346 0.00210 0.00552 0.00762 2.08914 A28 2.14319 -0.00464 -0.00590 -0.00413 -0.01003 2.13315 A29 2.05753 0.00117 0.00356 -0.00142 0.00218 2.05971 A30 2.07524 -0.00079 0.00200 -0.00349 -0.00142 2.07382 A31 2.13416 0.00059 -0.00155 0.00328 0.00171 2.13587 A32 2.07301 0.00019 -0.00074 0.00014 -0.00062 2.07238 A33 2.06233 0.00048 0.00132 -0.00009 0.00120 2.06354 A34 2.09169 -0.00037 0.00046 -0.00193 -0.00150 2.09019 A35 2.12810 -0.00011 -0.00178 0.00191 0.00018 2.12828 A36 2.08037 -0.00051 -0.00807 0.00682 -0.00125 2.07912 A37 2.06012 0.00033 0.00469 -0.00389 0.00081 2.06093 A38 2.14161 0.00018 0.00322 -0.00289 0.00034 2.14195 A39 2.06854 0.00082 0.01662 -0.01429 0.00226 2.07080 A40 2.05254 -0.00260 0.00428 -0.00953 -0.00524 2.04730 A41 2.07678 0.00319 0.00858 -0.00098 0.00761 2.08438 A42 2.15289 -0.00058 -0.01282 0.01080 -0.00206 2.15082 A43 2.22734 0.00240 0.00210 0.00365 0.00575 2.23308 A44 2.04451 -0.00154 0.00003 -0.00420 -0.00418 2.04033 A45 2.01134 -0.00086 -0.00213 0.00055 -0.00157 2.00977 A46 1.96875 -0.00082 0.00033 -0.00307 -0.00275 1.96601 A47 2.18847 0.00163 0.00027 0.00361 0.00388 2.19235 A48 2.12432 -0.00079 -0.00054 -0.00031 -0.00085 2.12347 A49 1.95126 -0.00030 -0.00068 -0.00040 -0.00110 1.95016 A50 2.09598 0.00046 0.00041 0.00164 0.00205 2.09803 A51 2.23595 -0.00016 0.00024 -0.00123 -0.00099 2.23496 A52 1.99412 0.00030 0.00174 -0.00131 0.00043 1.99455 A53 2.10197 -0.00040 -0.00254 0.00166 -0.00087 2.10110 A54 2.18698 0.00011 0.00082 -0.00032 0.00051 2.18749 A55 2.11993 0.00048 0.00050 0.00125 0.00175 2.12168 A56 2.08119 -0.00019 0.00033 -0.00102 -0.00070 2.08049 A57 2.08207 -0.00028 -0.00083 -0.00023 -0.00105 2.08101 A58 2.10400 0.00020 0.00054 0.00015 0.00069 2.10469 A59 2.11047 -0.00022 -0.00092 -0.00010 -0.00102 2.10945 A60 2.06870 0.00003 0.00038 -0.00005 0.00033 2.06903 A61 2.08802 0.00028 0.00051 0.00039 0.00090 2.08891 A62 2.09794 0.00011 0.00036 0.00054 0.00090 2.09884 A63 2.09723 -0.00039 -0.00086 -0.00093 -0.00179 2.09543 A64 2.09978 -0.00056 -0.00115 -0.00082 -0.00197 2.09782 A65 2.09159 0.00010 0.00026 0.00024 0.00050 2.09209 A66 2.09181 0.00046 0.00089 0.00058 0.00147 2.09328 A67 2.08649 0.00040 0.00079 0.00070 0.00149 2.08797 A68 2.09690 -0.00042 -0.00091 -0.00100 -0.00191 2.09499 A69 2.09980 0.00003 0.00012 0.00030 0.00042 2.10022 A70 2.10602 -0.00003 0.00015 -0.00020 -0.00005 2.10597 A71 2.08181 -0.00029 -0.00111 -0.00041 -0.00152 2.08029 A72 2.09535 0.00032 0.00097 0.00060 0.00157 2.09692 A73 3.13546 0.00058 0.00318 0.01655 0.01972 3.15518 A74 3.14079 0.00004 0.00025 0.00099 0.00124 3.14203 D1 0.00356 -0.00042 -0.00484 -0.00819 -0.01302 -0.00946 D2 3.08405 -0.00028 -0.00372 -0.00375 -0.00748 3.07657 D3 -0.00999 0.00046 0.00518 0.00878 0.01398 0.00399 D4 3.13374 0.00008 -0.00035 0.00313 0.00277 3.13652 D5 -2.91587 0.00067 0.00169 0.01511 0.01681 -2.89905 D6 -0.81298 0.00024 -0.00257 0.01523 0.01266 -0.80033 D7 1.27140 0.00018 -0.00426 0.01575 0.01148 1.28288 D8 0.00631 -0.00031 -0.00191 -0.00504 -0.00695 -0.00064 D9 3.13618 0.00001 -0.00032 0.00128 0.00096 3.13714 D10 -0.00531 0.00011 0.00037 0.00150 0.00187 -0.00344 D11 3.14093 0.00003 -0.00035 0.00020 -0.00015 3.14078 D12 0.00089 -0.00028 -0.00217 -0.00492 -0.00708 -0.00619 D13 -3.11383 -0.00019 0.00057 -0.00419 -0.00361 -3.11744 D14 -0.00457 0.00037 0.00256 0.00625 0.00882 0.00425 D15 -3.13465 0.00006 0.00101 0.00006 0.00106 -3.13359 D16 0.00299 0.00011 0.00116 0.00221 0.00337 0.00637 D17 3.14018 0.00018 0.00184 0.00344 0.00528 -3.13772 D18 3.11503 -0.00001 -0.00194 0.00142 -0.00052 3.11451 D19 -0.03097 0.00006 -0.00126 0.00265 0.00139 -0.02958 D20 1.79056 -0.00037 -0.00151 -0.00763 -0.00914 1.78141 D21 -0.33180 0.00014 -0.00018 -0.00274 -0.00292 -0.33472 D22 -2.40478 -0.00020 -0.00074 -0.00453 -0.00527 -2.41005 D23 -1.31858 -0.00023 0.00191 -0.00677 -0.00486 -1.32343 D24 2.84226 0.00028 0.00324 -0.00187 0.00137 2.84362 D25 0.76927 -0.00006 0.00269 -0.00366 -0.00098 0.76829 D26 0.00425 0.00025 0.00305 0.00518 0.00821 0.01247 D27 -3.07878 0.00002 0.00195 0.00077 0.00272 -3.07606 D28 -0.01215 0.00010 0.00097 0.00164 0.00261 -0.00955 D29 -3.13915 -0.00005 -0.00115 -0.00108 -0.00224 -3.14139 D30 1.13343 -0.00023 0.00182 0.00882 0.01064 1.14407 D31 -0.98224 -0.00009 0.00530 0.00616 0.01147 -0.97077 D32 -3.03894 0.00127 0.00705 0.01487 0.02191 -3.01703 D33 -3.05351 -0.00060 0.00087 0.00402 0.00490 -3.04861 D34 1.11401 -0.00047 0.00436 0.00136 0.00573 1.11975 D35 -0.94269 0.00090 0.00611 0.01007 0.01617 -0.92652 D36 -0.96502 -0.00068 -0.00069 0.00570 0.00501 -0.96001 D37 -3.08068 -0.00055 0.00280 0.00304 0.00584 -3.07484 D38 1.14580 0.00082 0.00455 0.01175 0.01628 1.16208 D39 -0.04783 0.00023 0.01435 0.00394 0.01828 -0.02955 D40 3.14154 0.00031 0.01929 0.00462 0.02392 -3.11773 D41 1.99343 0.00035 0.01226 0.00778 0.02003 2.01346 D42 -1.10039 0.00043 0.01721 0.00846 0.02567 -1.07472 D43 -2.18827 -0.00078 0.01364 -0.00147 0.01217 -2.17610 D44 1.00110 -0.00070 0.01858 -0.00079 0.01781 1.01890 D45 0.10501 0.00049 0.00642 0.00605 0.01247 0.11747 D46 -3.03792 0.00054 0.00756 0.00856 0.01611 -3.02180 D47 -1.93191 -0.00056 0.00157 0.00129 0.00288 -1.92904 D48 1.20835 -0.00051 0.00271 0.00381 0.00653 1.21487 D49 2.24659 0.00069 0.00439 0.00898 0.01337 2.25996 D50 -0.89633 0.00074 0.00553 0.01149 0.01702 -0.87931 D51 -3.11585 0.00016 0.00159 0.00275 0.00437 -3.11148 D52 -0.01728 -0.00012 -0.00494 0.00097 -0.00396 -0.02124 D53 -0.01969 -0.00008 -0.00345 0.00201 -0.00138 -0.02107 D54 3.07888 -0.00036 -0.00998 0.00024 -0.00971 3.06917 D55 0.06678 -0.00043 -0.00105 -0.00962 -0.01064 0.05614 D56 -3.12304 0.00008 0.00014 -0.00251 -0.00234 -3.12538 D57 -3.02766 -0.00042 0.00387 -0.00913 -0.00524 -3.03290 D58 0.06571 0.00010 0.00506 -0.00202 0.00305 0.06877 D59 3.13730 -0.00000 -0.00153 0.00423 0.00272 3.14002 D60 -0.05406 0.00001 -0.00144 0.00146 0.00007 -0.05400 D61 0.03721 0.00026 0.00481 0.00586 0.01068 0.04789 D62 3.12903 0.00027 0.00490 0.00310 0.00803 3.13706 D63 -3.10741 -0.00001 0.00380 -0.00695 -0.00311 -3.11053 D64 0.08299 0.00001 0.00691 -0.00786 -0.00094 0.08205 D65 0.08476 -0.00005 0.00368 -0.00419 -0.00050 0.08427 D66 -3.00802 -0.00002 0.00679 -0.00510 0.00168 -3.00634 D67 -0.03909 0.00006 -0.00186 0.00393 0.00207 -0.03702 D68 3.05130 0.00004 -0.00509 0.00488 -0.00020 3.05110 D69 3.05692 0.00028 -0.00136 0.00604 0.00471 3.06164 D70 -0.03581 -0.00009 -0.00245 -0.00095 -0.00341 -0.03922 D71 0.08035 0.00003 -0.00030 0.00064 0.00034 0.08069 D72 -3.12747 0.00019 0.00094 0.00537 0.00632 -3.12115 D73 -3.05993 -0.00002 -0.00141 -0.00183 -0.00325 -3.06318 D74 0.01543 0.00014 -0.00017 0.00291 0.00273 0.01816 D75 0.01496 -0.00043 -0.00475 -0.00803 -0.01278 0.00219 D76 3.14114 -0.00028 -0.00252 -0.00514 -0.00767 3.13347 D77 -3.12898 -0.00001 0.00134 -0.00182 -0.00048 -3.12945 D78 -0.00280 0.00014 0.00356 0.00108 0.00463 0.00183 D79 -3.05928 0.00007 0.00366 -0.00148 0.00219 -3.05709 D80 0.08190 0.00006 0.00356 -0.00181 0.00174 0.08364 D81 0.09862 -0.00009 0.00129 -0.00451 -0.00322 0.09540 D82 -3.04339 -0.00010 0.00119 -0.00485 -0.00367 -3.04705 D83 -3.13971 0.00001 0.00033 -0.00004 0.00029 -3.13941 D84 0.00808 0.00002 0.00081 -0.00008 0.00073 0.00881 D85 0.00230 0.00002 0.00043 0.00030 0.00073 0.00304 D86 -3.13310 0.00003 0.00091 0.00026 0.00117 -3.13193 D87 3.14002 -0.00001 -0.00024 -0.00014 -0.00038 3.13964 D88 0.00006 -0.00001 -0.00048 0.00013 -0.00035 -0.00029 D89 -0.00198 -0.00002 -0.00034 -0.00047 -0.00081 -0.00279 D90 3.14125 -0.00002 -0.00058 -0.00020 -0.00078 3.14046 D91 -0.00104 -0.00000 -0.00018 0.00011 -0.00007 -0.00111 D92 -3.14064 -0.00000 0.00005 0.00001 0.00005 -3.14059 D93 3.13451 -0.00002 -0.00065 0.00014 -0.00051 3.13400 D94 -0.00509 -0.00001 -0.00042 0.00004 -0.00038 -0.00547 D95 -0.00056 -0.00002 -0.00017 -0.00035 -0.00053 -0.00109 D96 -3.14148 -0.00001 -0.00006 -0.00023 -0.00030 3.14141 D97 3.13904 -0.00002 -0.00040 -0.00025 -0.00065 3.13839 D98 -0.00188 -0.00001 -0.00029 -0.00013 -0.00042 -0.00230 D99 0.00088 0.00002 0.00027 0.00019 0.00045 0.00133 D100 -3.14159 0.00001 0.00020 0.00019 0.00039 -3.14119 D101 -3.14138 0.00001 0.00016 0.00007 0.00022 -3.14116 D102 -0.00067 0.00001 0.00009 0.00007 0.00016 -0.00051 D103 0.00040 0.00000 -0.00001 0.00023 0.00022 0.00062 D104 3.14035 0.00000 0.00024 -0.00004 0.00019 3.14054 D105 -3.14031 0.00001 0.00006 0.00022 0.00028 -3.14003 D106 -0.00037 0.00001 0.00030 -0.00005 0.00026 -0.00011 Item Value Threshold Converged? Maximum Force 0.004638 0.000002 NO RMS Force 0.000781 0.000001 NO Maximum Displacement 0.148550 0.000006 NO RMS Displacement 0.034173 0.000004 NO Predicted change in Energy=-2.223159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184023 5.344740 7.729260 2 9 0 -0.352112 7.446896 1.437568 3 9 0 2.962520 10.154033 4.800233 4 8 0 2.693209 5.920905 5.025426 5 1 0 1.746226 5.732125 4.978980 6 7 0 5.190709 6.083247 1.642164 7 7 0 4.923078 8.144721 2.540850 8 7 0 4.743800 7.188186 3.479381 9 7 0 1.865284 7.718893 8.746320 10 7 0 -0.082298 9.167215 15.951520 11 6 0 5.190838 7.430630 1.462191 12 6 0 4.901937 5.970558 2.926710 13 6 0 4.395221 7.531874 4.836413 14 6 0 2.888558 7.309788 5.128359 15 6 0 2.005944 8.104264 4.107137 16 6 0 1.183029 7.409263 3.214868 17 6 0 0.436453 8.129610 2.294081 18 6 0 0.434742 9.525418 2.274875 19 6 0 1.277160 10.213021 3.134569 20 6 0 2.053223 9.495717 4.007364 21 6 0 2.536675 7.830173 6.466137 22 6 0 2.185527 7.110607 7.592485 23 6 0 1.764234 5.496462 9.351410 24 6 0 1.635295 6.844310 9.732210 25 6 0 1.269361 7.317425 11.076236 26 6 0 1.120726 6.430098 12.151284 27 6 0 0.772706 6.897806 13.409246 28 6 0 0.569100 8.270134 13.607667 29 6 0 0.717743 9.166968 12.539707 30 6 0 1.065471 8.688619 11.286868 31 6 0 0.209822 8.756745 14.903454 32 1 0 5.397256 7.901123 0.510253 33 1 0 4.800396 5.055650 3.491796 34 1 0 1.142687 6.327115 3.185657 35 1 0 -0.270030 10.028723 1.612570 36 1 0 2.549770 8.907883 6.592827 37 1 0 1.619484 4.614586 9.960939 38 1 0 1.280780 5.365685 12.020195 39 1 0 0.660111 6.206780 14.237110 40 1 0 0.559933 10.228311 12.696268 41 1 0 1.181630 9.374346 10.455260 42 1 0 4.655331 8.577177 4.987634 43 1 0 4.969450 6.908168 5.525514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.101861 0.000000 3 F 5.684589 5.442691 0.000000 4 O 2.811042 4.947257 4.247659 0.000000 5 H 2.811721 4.459267 4.589617 0.966733 0.000000 6 N 6.829223 5.711765 5.613334 4.208363 4.808543 7 N 6.500917 5.434318 3.603599 4.011332 4.675199 8 N 5.292658 5.495839 3.703222 2.863770 3.654362 9 N 2.602424 7.642558 4.765023 4.214650 4.260784 10 N 9.346287 14.618041 11.601549 11.731219 11.642164 11 C 7.257274 5.543028 4.850241 4.605872 5.207501 12 C 5.553666 5.657044 4.977237 3.047221 3.771893 13 C 4.247531 5.839224 2.988253 2.351125 3.205713 14 C 3.335037 4.913519 2.864064 1.406325 1.953524 15 C 4.557024 3.622037 2.365792 2.466302 2.540592 16 C 5.063989 2.348802 3.635069 2.788185 2.498414 17 C 6.352219 1.349647 4.093910 4.175114 3.830421 18 C 7.091430 2.374968 3.627981 5.065444 4.839551 19 C 6.755276 3.631224 2.370307 4.899265 4.868296 20 C 5.576758 4.072733 1.374351 3.771645 3.899090 21 C 2.810200 5.811926 2.890831 2.396967 2.690400 22 C 1.771157 6.666011 4.202717 2.874530 2.987241 23 C 1.682442 8.420926 6.621334 4.444916 4.378813 24 C 2.561566 8.550671 6.086065 4.911790 4.882874 25 C 3.991282 9.774960 7.092344 6.371021 6.317998 26 C 4.675778 10.862175 8.443806 7.315042 7.233282 27 C 6.055251 12.036934 9.461153 8.656275 8.565976 28 C 6.761773 12.232647 9.319251 9.147982 9.070907 29 C 6.316629 11.285421 8.118670 8.420440 8.367827 30 C 5.008918 10.027967 6.915394 7.036720 6.999553 31 C 8.185860 13.541106 10.564320 10.572826 10.488282 32 H 8.305060 5.841357 5.422865 5.623158 6.164745 33 H 4.988495 6.040384 5.575239 2.746074 3.463710 34 H 4.763798 2.558153 4.534749 2.440057 1.983502 35 H 8.085541 2.589053 4.541616 6.107581 5.818828 36 H 3.757824 6.093611 2.221856 3.376294 3.651798 37 H 2.414998 9.195489 7.689090 5.217149 5.107335 38 H 4.385021 10.908243 8.825213 7.157515 7.066090 39 H 6.739253 12.899254 10.485063 9.437708 9.333698 40 H 7.152489 11.632988 8.253806 9.052427 9.009968 41 H 4.967252 9.348058 5.979867 6.610160 6.601075 42 H 4.906376 6.241393 2.321034 3.302594 4.069065 43 H 3.880645 6.732054 3.884512 2.531017 3.474327 6 7 8 9 10 6 N 0.000000 7 N 2.264716 0.000000 8 N 2.189973 1.352013 0.000000 9 N 8.012666 6.931039 6.025625 0.000000 10 N 15.558700 14.350797 13.518952 7.603001 0.000000 11 C 1.359349 1.321032 2.080306 8.012549 15.516519 12 C 1.321417 2.208239 1.346503 6.793071 14.307583 13 C 3.596463 2.433891 1.442624 4.660787 12.094136 14 C 4.354062 3.395819 2.485123 3.782077 11.376153 15 C 4.505921 3.311278 2.954510 4.657287 12.073941 16 C 4.504799 3.870809 3.577419 5.581963 12.919511 17 C 5.216853 4.493432 4.565573 6.621302 13.706618 18 C 5.904921 4.703427 5.047917 6.869468 13.691102 19 C 5.882021 4.233567 4.613688 6.169142 12.931205 20 C 5.204127 3.494555 3.583666 5.064596 12.138008 21 C 5.776362 4.604534 3.768854 2.379577 9.930721 22 C 6.744843 5.838030 4.844420 1.343095 8.902030 23 C 8.456803 7.960860 6.798564 2.305547 7.774675 24 C 8.869556 8.013504 6.991347 1.337822 6.857538 25 C 10.290863 9.321313 8.354677 2.438197 5.386753 26 C 11.275046 10.476558 9.428853 3.716065 4.835377 27 C 12.595494 11.700531 10.698417 4.859093 3.513462 28 C 13.012110 11.893162 11.008221 5.061289 2.592821 29 C 12.176749 10.895273 10.110106 4.219426 3.504359 30 C 10.808601 9.574434 8.760038 2.834511 4.827568 31 C 14.415916 13.244748 12.390593 6.459720 1.162868 32 H 2.151408 2.099407 3.122659 8.963305 16.433540 33 H 2.151613 3.234456 2.133323 6.581623 13.999657 34 H 4.339161 4.243916 3.714260 5.777558 13.135221 35 H 6.737012 5.601744 6.057402 7.796491 14.366034 36 H 6.281894 4.757470 4.179076 2.553381 9.725234 37 H 9.171293 8.856258 7.641686 3.342520 7.714245 38 H 11.113323 10.528407 9.394654 4.074002 5.636039 39 H 13.385598 12.598849 11.548525 5.821314 3.500650 40 H 12.681437 11.247706 10.568733 4.858313 3.483540 41 H 10.226177 8.840152 8.132112 2.475557 5.643518 42 H 4.206957 2.499091 2.052304 4.759069 11.958264 43 H 3.976161 3.231011 2.077496 4.546066 11.803603 11 12 13 14 15 11 C 0.000000 12 C 2.088082 0.000000 13 C 3.468231 2.518221 0.000000 14 C 4.330806 3.270243 1.550673 0.000000 15 C 4.194409 3.785880 2.562834 1.566236 0.000000 16 C 4.374341 3.997898 3.600363 2.565184 1.398699 17 C 4.876966 5.000228 4.742635 3.836412 2.398149 18 C 5.260137 5.746108 5.120653 4.367219 2.800989 19 C 5.084823 5.583969 4.450520 3.873056 2.433900 20 C 4.537302 4.659370 3.166852 2.594744 1.395826 21 C 5.678352 4.645447 2.489814 1.477928 2.433451 22 C 6.834823 5.517976 3.557548 2.570184 3.628672 23 C 8.816030 7.165663 5.608047 4.731429 5.861865 24 C 9.021024 7.599292 5.662046 4.794037 5.776359 25 C 10.383672 9.023549 6.982290 6.164341 7.051951 26 C 11.481445 9.980056 8.089720 7.295243 8.264064 27 C 12.748957 11.304597 9.328351 8.556848 9.460743 28 C 13.022204 11.753484 9.597871 8.843123 9.610001 29 C 12.072067 10.960577 8.691267 7.942899 8.596340 30 C 10.729653 9.591589 7.350759 6.569023 7.264606 31 C 14.395716 13.161353 10.971016 10.238252 10.964135 32 H 1.081738 3.132360 4.456016 5.288680 4.947710 33 H 3.148376 1.080134 2.846725 3.378549 4.181106 34 H 4.536034 3.784990 3.841278 2.790663 2.180046 35 H 6.049279 6.704096 6.196126 5.452527 3.886703 36 H 5.956588 5.253664 2.895528 2.193936 2.668372 37 H 9.639158 7.879945 6.517365 5.677014 6.825995 38 H 11.446571 9.806637 8.123967 7.339066 8.404890 39 H 13.609697 12.081972 10.201962 9.442031 10.393656 40 H 12.469033 11.507638 9.151914 8.438811 8.965250 41 H 10.036287 9.061210 6.730031 5.962540 6.526199 42 H 3.745675 3.332070 1.087743 2.178891 2.831638 43 H 4.102752 2.763595 1.092524 2.156187 3.496399 16 17 18 19 20 16 C 0.000000 17 C 1.387129 0.000000 18 C 2.433441 1.395941 0.000000 19 C 2.806487 2.398710 1.386196 0.000000 20 C 2.395532 2.723148 2.371051 1.370610 0.000000 21 C 3.546867 4.680453 4.985845 4.285287 3.008874 22 C 4.500859 5.671924 6.097011 5.506644 4.308056 23 C 6.453972 7.648684 8.250902 7.818714 6.681046 24 C 6.557398 7.642970 8.015081 7.416559 6.322854 25 C 7.862378 8.858873 9.112397 8.453083 7.438302 26 C 8.990116 10.026018 10.372803 9.779373 8.751629 27 C 10.215444 11.188266 11.445208 10.808058 9.837899 28 C 10.446448 11.315236 11.402893 10.675296 9.791348 29 C 9.500455 10.301849 10.274987 9.479652 8.642480 30 C 8.173601 9.032075 9.072710 8.296300 7.390415 31 C 11.806180 12.626993 12.653950 11.906578 11.075603 32 H 5.031558 5.276724 5.511694 5.404359 5.094611 33 H 4.324526 5.470626 6.365427 6.256139 5.246614 34 H 1.083294 2.131353 3.399979 3.888568 3.397693 35 H 3.397103 2.137804 1.090260 2.178128 3.378852 36 H 3.940108 4.852941 4.847618 3.909280 2.697540 37 H 7.315065 8.516788 9.197579 8.835100 7.710941 38 H 9.039887 10.146402 10.629696 10.121810 9.047613 39 H 11.099965 12.098895 12.416087 11.819354 10.835385 40 H 9.911217 10.612506 10.445820 9.588573 8.846675 41 H 7.502321 8.289119 8.215799 7.369194 6.507670 42 H 4.069840 5.025383 5.106035 4.185914 2.928414 43 H 4.463985 5.699311 6.162810 5.501970 4.183845 21 22 23 24 25 21 C 0.000000 22 C 1.381934 0.000000 23 C 3.790472 2.424205 0.000000 24 C 3.528690 2.225330 1.406532 0.000000 25 C 4.808535 3.608137 2.556527 1.471105 0.000000 26 C 6.023789 4.730702 3.020774 2.507643 1.401846 27 C 7.224103 5.989662 4.406011 3.777236 2.421917 28 C 7.420672 6.335594 5.218940 4.264846 2.793952 29 C 6.479491 5.554999 4.973229 3.757483 2.422157 30 C 5.112810 4.170505 3.797913 2.478535 1.402181 31 C 8.801200 7.750061 6.623507 5.694835 4.223964 32 H 6.607609 7.816529 9.856332 10.015672 11.358706 33 H 4.655009 5.279776 6.614201 7.222184 8.666461 34 H 3.868325 4.595815 6.252425 6.585402 7.953490 35 H 6.022319 7.092570 9.196155 8.927447 9.964027 36 H 1.085210 2.088586 4.456977 3.866565 4.926455 37 H 4.836826 3.487133 1.081750 2.241482 2.944794 38 H 6.204719 4.844371 2.715372 2.747160 2.168059 39 H 8.157508 6.877124 5.059023 4.653123 3.405267 40 H 6.962264 6.197680 5.918515 4.625311 3.406032 41 H 4.487062 3.785209 4.073807 2.670149 2.150403 42 H 2.689366 3.877629 6.073861 5.885104 7.079748 43 H 2.766452 3.473266 5.186887 5.368143 6.683461 26 27 28 29 30 26 C 0.000000 27 C 1.386483 0.000000 28 C 2.410617 1.401467 0.000000 29 C 2.793515 2.430682 1.402478 0.000000 30 C 2.418923 2.792349 2.409901 1.385402 0.000000 31 C 3.717186 2.450542 1.430013 2.452257 3.717052 32 H 12.488644 13.739618 13.963864 12.969502 11.641303 33 H 9.508723 10.861474 11.426618 10.744100 9.376101 34 H 8.966246 10.246187 10.617091 9.784866 8.438738 35 H 11.222692 12.249551 12.152330 11.005483 9.857560 36 H 6.251243 7.325431 7.316950 6.228069 4.928006 37 H 2.888332 4.221487 5.269247 5.309178 4.320043 38 H 1.084333 2.129553 3.385614 3.877713 3.409695 39 H 2.147721 1.084230 2.159146 3.412801 3.876567 40 H 3.877876 3.412605 2.159905 1.084373 2.147703 41 H 3.398354 3.876404 3.395902 2.145488 1.084106 42 H 8.271715 9.424363 9.544450 8.537346 7.251197 43 H 7.677373 8.931181 9.302646 8.507532 7.183610 31 32 33 34 35 31 C 0.000000 32 H 15.323374 0.000000 33 H 12.845132 4.164439 0.000000 34 H 12.003338 5.266558 3.884479 0.000000 35 H 13.360232 6.153041 7.346575 4.262895 0.000000 36 H 8.635087 6.791130 5.433361 4.499896 5.831853 37 H 6.600992 10.695248 7.222363 7.004608 10.128100 38 H 4.578147 12.484093 9.231327 8.887772 11.509457 39 H 2.673780 14.619779 11.572762 11.062639 13.223140 40 H 2.675772 13.315947 11.378060 10.296148 11.116521 41 H 4.594810 10.901607 8.957479 7.882529 8.984914 42 H 10.868224 4.588512 3.828802 4.544070 6.144690 43 H 10.677877 5.130479 2.756159 4.522905 7.245767 36 37 38 39 40 36 H 0.000000 37 H 5.535523 0.000000 38 H 6.604077 2.217974 0.000000 39 H 8.324773 4.662738 2.450997 0.000000 40 H 6.554004 6.333924 4.962039 4.307777 0.000000 41 H 4.124049 4.805350 4.304442 4.960630 2.477475 42 H 2.668220 7.046436 8.435532 10.350526 8.883781 43 H 3.315549 6.012967 7.626691 9.744447 9.049138 41 42 43 41 H 0.000000 42 H 6.526639 0.000000 43 H 6.688199 1.781454 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144789 0.0583271 0.0551535 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9899502069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.018590 0.003849 0.002148 Rot= 1.000000 -0.000005 0.000136 0.000845 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 2503. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1710 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3005 856. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54728009 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 0.000353902 -0.000571618 -0.000895694 2 9 0.000425958 0.000437462 0.000385162 3 9 -0.000119367 -0.000124778 0.000479847 4 8 0.000295335 -0.000811908 0.000605544 5 1 -0.000268959 0.000065134 0.000069752 6 7 0.000079379 0.000521400 0.000749136 7 7 0.000562213 -0.000674533 -0.000276128 8 7 -0.000487250 -0.000121583 0.001340741 9 7 0.000097502 0.000004821 0.000247045 10 7 0.000039383 -0.000561008 0.000017689 11 6 -0.000324523 0.000463581 -0.001086677 12 6 0.000119639 -0.000295797 -0.000317248 13 6 0.000233020 0.000048157 -0.000487810 14 6 0.000439724 0.001237862 -0.001006367 15 6 -0.000129138 -0.000847476 0.000264318 16 6 -0.000123994 0.000155338 0.000284298 17 6 -0.000416531 -0.000581886 -0.000135410 18 6 0.000091036 0.000751685 0.000047861 19 6 -0.000043941 -0.001171520 -0.000096378 20 6 -0.000038944 0.000770939 -0.000322673 21 6 -0.000388373 0.000035918 0.000590742 22 6 -0.000305177 0.000530333 0.000142716 23 6 -0.000252495 0.000233442 0.000357082 24 6 0.000222149 -0.000045954 -0.000608550 25 6 0.000088441 -0.000283880 -0.000036433 26 6 -0.000103388 0.000199057 0.000208563 27 6 0.000130167 -0.000117546 -0.000527408 28 6 -0.000066056 -0.000375184 0.000431038 29 6 0.000071796 -0.000207869 -0.000225665 30 6 -0.000115000 0.000352302 0.000307399 31 6 -0.000022882 0.001106546 -0.000238649 32 1 0.000052537 0.000039806 -0.000096129 33 1 -0.000040756 -0.000080020 0.000064909 34 1 0.000055948 -0.000074817 -0.000309207 35 1 0.000055242 0.000043038 0.000013945 36 1 0.000023181 0.000124366 -0.000059394 37 1 -0.000040602 0.000056625 0.000050670 38 1 0.000025537 -0.000104916 -0.000042453 39 1 -0.000008612 -0.000025100 0.000063317 40 1 -0.000019737 0.000082266 0.000056755 41 1 0.000030726 -0.000044662 -0.000036661 42 1 -0.000065451 -0.000011151 0.000003857 43 1 -0.000111636 -0.000126874 0.000022548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340741 RMS 0.000397993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160674 RMS 0.000274420 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.98D-04 DEPred=-2.22D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 4.2426D-01 2.7203D-01 Trust test= 8.89D-01 RLast= 9.07D-02 DXMaxT set to 2.72D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00811 0.01123 0.01131 0.01173 Eigenvalues --- 0.01400 0.01438 0.01544 0.01566 0.01688 Eigenvalues --- 0.01702 0.01785 0.01818 0.01912 0.02022 Eigenvalues --- 0.02042 0.02067 0.02067 0.02106 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 0.02490 0.02511 Eigenvalues --- 0.02596 0.03456 0.04502 0.05482 0.06703 Eigenvalues --- 0.07284 0.08170 0.09423 0.11818 0.12842 Eigenvalues --- 0.15974 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16065 Eigenvalues --- 0.16180 0.17032 0.19259 0.22000 0.22043 Eigenvalues --- 0.22930 0.23032 0.23474 0.23586 0.23738 Eigenvalues --- 0.23833 0.23951 0.24605 0.24945 0.24972 Eigenvalues --- 0.24983 0.24996 0.24999 0.24999 0.25653 Eigenvalues --- 0.26826 0.27479 0.27994 0.28634 0.34327 Eigenvalues --- 0.34371 0.34465 0.34948 0.34976 0.35294 Eigenvalues --- 0.35340 0.35368 0.35372 0.35443 0.35519 Eigenvalues --- 0.35533 0.35777 0.35794 0.35880 0.36742 Eigenvalues --- 0.39713 0.40979 0.41581 0.42350 0.42508 Eigenvalues --- 0.43554 0.44050 0.44465 0.45352 0.45611 Eigenvalues --- 0.46153 0.46595 0.46643 0.46689 0.48148 Eigenvalues --- 0.48520 0.49253 0.51469 0.51806 0.52199 Eigenvalues --- 0.53384 0.53818 0.54195 0.55638 0.56977 Eigenvalues --- 0.59303 0.62937 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.06544469D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84069 0.15931 Iteration 1 RMS(Cart)= 0.01189724 RMS(Int)= 0.00014312 Iteration 2 RMS(Cart)= 0.00015373 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34700 0.00031 -0.00046 0.00192 0.00146 3.34846 R2 3.17935 0.00039 -0.00050 0.00173 0.00124 3.18059 R3 2.55046 -0.00071 0.00025 -0.00130 -0.00106 2.54941 R4 2.59715 0.00014 -0.00011 0.00116 0.00105 2.59820 R5 1.82686 0.00025 -0.00032 0.00122 0.00090 1.82776 R6 2.65757 0.00068 -0.00021 0.00144 0.00123 2.65880 R7 2.56880 -0.00005 0.00009 -0.00036 -0.00026 2.56853 R8 2.49712 0.00004 0.00011 -0.00018 -0.00007 2.49705 R9 2.55493 0.00053 -0.00011 0.00098 0.00087 2.55580 R10 2.49639 -0.00005 0.00000 -0.00003 -0.00002 2.49636 R11 2.54452 0.00012 -0.00016 0.00053 0.00037 2.54489 R12 2.72617 -0.00033 0.00018 -0.00104 -0.00086 2.72531 R13 2.53808 -0.00031 -0.00008 0.00001 -0.00006 2.53802 R14 2.52812 -0.00047 0.00008 -0.00112 -0.00104 2.52708 R15 2.19750 -0.00019 0.00007 -0.00028 -0.00022 2.19728 R16 2.04419 0.00011 -0.00007 0.00041 0.00034 2.04453 R17 2.04116 0.00011 -0.00008 0.00041 0.00034 2.04149 R18 2.93035 0.00001 0.00016 -0.00033 -0.00017 2.93018 R19 2.05554 -0.00002 -0.00020 0.00059 0.00039 2.05592 R20 2.06457 0.00003 -0.00019 0.00054 0.00035 2.06492 R21 2.95976 -0.00059 0.00132 -0.00505 -0.00373 2.95603 R22 2.79288 0.00002 -0.00044 0.00160 0.00116 2.79404 R23 2.64316 0.00003 -0.00012 0.00041 0.00029 2.64344 R24 2.63773 0.00002 0.00071 -0.00158 -0.00087 2.63685 R25 2.62129 0.00009 -0.00011 0.00046 0.00034 2.62164 R26 2.04713 0.00008 -0.00004 0.00031 0.00027 2.04740 R27 2.63795 0.00022 0.00016 -0.00030 -0.00014 2.63781 R28 2.61953 -0.00062 0.00013 -0.00077 -0.00064 2.61889 R29 2.06029 -0.00002 -0.00001 0.00004 0.00003 2.06032 R30 2.59008 -0.00057 0.00003 -0.00058 -0.00055 2.58953 R31 2.61148 -0.00074 -0.00015 -0.00088 -0.00104 2.61044 R32 2.05075 0.00012 -0.00011 0.00027 0.00016 2.05091 R33 2.65796 -0.00010 0.00011 -0.00006 0.00005 2.65801 R34 2.04421 -0.00001 -0.00004 0.00010 0.00006 2.04427 R35 2.77998 -0.00003 0.00005 -0.00021 -0.00016 2.77982 R36 2.64910 -0.00011 0.00009 -0.00043 -0.00033 2.64877 R37 2.64974 0.00023 0.00010 0.00009 0.00019 2.64993 R38 2.62007 -0.00023 -0.00004 -0.00021 -0.00025 2.61982 R39 2.04909 0.00011 -0.00012 0.00054 0.00041 2.04951 R40 2.64839 0.00017 0.00010 -0.00002 0.00008 2.64847 R41 2.04890 0.00007 -0.00008 0.00034 0.00026 2.04916 R42 2.65030 -0.00004 0.00008 -0.00026 -0.00018 2.65012 R43 2.70233 -0.00002 -0.00012 0.00032 0.00019 2.70253 R44 2.61803 -0.00022 -0.00009 -0.00008 -0.00016 2.61787 R45 2.04917 0.00009 -0.00007 0.00036 0.00029 2.04946 R46 2.04866 0.00000 -0.00007 0.00020 0.00013 2.04879 A1 1.55555 -0.00055 -0.00015 -0.00087 -0.00101 1.55454 A2 1.90969 -0.00022 0.00078 -0.00299 -0.00221 1.90747 A3 1.78570 0.00070 -0.00033 0.00287 0.00254 1.78824 A4 1.78365 0.00071 -0.00037 0.00321 0.00284 1.78649 A5 1.91695 -0.00049 0.00029 -0.00199 -0.00170 1.91524 A6 2.11353 0.00022 0.00009 0.00035 0.00044 2.11397 A7 2.25223 0.00028 -0.00036 0.00164 0.00128 2.25351 A8 1.95844 -0.00037 -0.00040 -0.00014 -0.00054 1.95790 A9 2.01271 -0.00079 0.00038 -0.00356 -0.00318 2.00953 A10 2.15034 0.00039 -0.00017 0.00167 0.00150 2.15183 A11 2.12013 0.00041 -0.00022 0.00188 0.00166 2.12179 A12 1.92575 -0.00013 0.00003 -0.00052 -0.00048 1.92527 A13 2.21598 0.00008 0.00012 -0.00002 0.00010 2.21607 A14 2.14146 0.00004 -0.00015 0.00054 0.00039 2.14184 A15 1.95816 0.00002 -0.00020 0.00051 0.00031 1.95848 A16 1.87752 0.00008 0.00048 -0.00017 0.00031 1.87783 A17 1.90743 -0.00003 -0.00058 0.00083 0.00025 1.90769 A18 1.92176 0.00000 0.00063 -0.00145 -0.00081 1.92094 A19 1.88617 -0.00014 -0.00008 -0.00100 -0.00108 1.88509 A20 1.91265 0.00006 -0.00028 0.00134 0.00106 1.91372 A21 1.83654 -0.00024 -0.00072 0.00157 0.00085 1.83739 A22 1.95515 0.00039 0.00007 0.00088 0.00095 1.95610 A23 1.96158 -0.00030 -0.00124 -0.00101 -0.00225 1.95933 A24 1.93064 0.00026 0.00089 -0.00033 0.00056 1.93120 A25 1.92978 0.00036 0.00024 0.00061 0.00086 1.93064 A26 1.85190 -0.00043 0.00078 -0.00169 -0.00091 1.85099 A27 2.08914 0.00098 -0.00121 0.00444 0.00323 2.09237 A28 2.13315 -0.00099 0.00160 -0.00517 -0.00358 2.12958 A29 2.05971 0.00001 -0.00035 0.00062 0.00027 2.05998 A30 2.07382 -0.00019 0.00023 -0.00102 -0.00080 2.07302 A31 2.13587 0.00029 -0.00027 0.00143 0.00116 2.13703 A32 2.07238 -0.00010 0.00010 -0.00070 -0.00060 2.07178 A33 2.06354 0.00007 -0.00019 0.00059 0.00039 2.06393 A34 2.09019 -0.00015 0.00024 -0.00115 -0.00092 2.08927 A35 2.12828 0.00008 -0.00003 0.00067 0.00064 2.12892 A36 2.07912 -0.00025 0.00020 -0.00075 -0.00055 2.07856 A37 2.06093 0.00019 -0.00013 0.00070 0.00057 2.06150 A38 2.14195 0.00007 -0.00005 0.00005 -0.00000 2.14195 A39 2.07080 0.00046 -0.00036 0.00085 0.00049 2.07129 A40 2.04730 -0.00028 0.00083 -0.00272 -0.00188 2.04542 A41 2.08438 0.00039 -0.00121 0.00315 0.00194 2.08632 A42 2.15082 -0.00010 0.00033 -0.00026 0.00007 2.15090 A43 2.23308 -0.00115 -0.00092 -0.00173 -0.00264 2.23044 A44 2.04033 0.00050 0.00067 0.00016 0.00083 2.04116 A45 2.00977 0.00065 0.00025 0.00156 0.00181 2.01158 A46 1.96601 0.00055 0.00044 0.00029 0.00073 1.96674 A47 2.19235 -0.00091 -0.00062 -0.00084 -0.00146 2.19089 A48 2.12347 0.00037 0.00013 0.00067 0.00080 2.12427 A49 1.95016 0.00008 0.00018 -0.00012 0.00006 1.95022 A50 2.09803 0.00004 -0.00033 0.00111 0.00079 2.09882 A51 2.23496 -0.00012 0.00016 -0.00101 -0.00085 2.23411 A52 1.99455 0.00030 -0.00007 0.00084 0.00077 1.99532 A53 2.10110 -0.00021 0.00014 -0.00077 -0.00063 2.10047 A54 2.18749 -0.00009 -0.00008 -0.00006 -0.00014 2.18735 A55 2.12168 0.00004 -0.00028 0.00084 0.00056 2.12225 A56 2.08049 -0.00000 0.00011 -0.00035 -0.00024 2.08025 A57 2.08101 -0.00003 0.00017 -0.00049 -0.00032 2.08069 A58 2.10469 -0.00002 -0.00011 0.00018 0.00007 2.10476 A59 2.10945 -0.00002 0.00016 -0.00047 -0.00031 2.10914 A60 2.06903 0.00004 -0.00005 0.00029 0.00024 2.06927 A61 2.08891 0.00011 -0.00014 0.00068 0.00053 2.08944 A62 2.09884 -0.00003 -0.00014 0.00031 0.00016 2.09900 A63 2.09543 -0.00007 0.00029 -0.00098 -0.00070 2.09474 A64 2.09782 -0.00011 0.00031 -0.00110 -0.00078 2.09703 A65 2.09209 0.00027 -0.00008 0.00096 0.00088 2.09297 A66 2.09328 -0.00016 -0.00023 0.00014 -0.00010 2.09318 A67 2.08797 0.00003 -0.00024 0.00070 0.00047 2.08844 A68 2.09499 -0.00006 0.00030 -0.00103 -0.00073 2.09427 A69 2.10022 0.00003 -0.00007 0.00033 0.00026 2.10048 A70 2.10597 0.00002 0.00001 0.00003 0.00004 2.10600 A71 2.08029 -0.00007 0.00024 -0.00091 -0.00067 2.07963 A72 2.09692 0.00006 -0.00025 0.00088 0.00063 2.09755 A73 3.15518 -0.00116 -0.00314 -0.03937 -0.04251 3.11267 A74 3.14203 -0.00004 -0.00020 -0.00122 -0.00141 3.14062 D1 -0.00946 0.00011 0.00207 -0.00095 0.00112 -0.00834 D2 3.07657 0.00011 0.00119 0.00151 0.00270 3.07927 D3 0.00399 -0.00011 -0.00223 0.00139 -0.00084 0.00315 D4 3.13652 -0.00004 -0.00044 -0.00040 -0.00084 3.13567 D5 -2.89905 -0.00013 -0.00268 0.00572 0.00304 -2.89602 D6 -0.80033 0.00025 -0.00202 0.00679 0.00477 -0.79555 D7 1.28288 -0.00025 -0.00183 0.00453 0.00270 1.28559 D8 -0.00064 0.00020 0.00111 0.00285 0.00395 0.00332 D9 3.13714 -0.00005 -0.00015 -0.00111 -0.00126 3.13587 D10 -0.00344 -0.00008 -0.00030 -0.00120 -0.00150 -0.00494 D11 3.14078 -0.00009 0.00002 -0.00256 -0.00253 3.13825 D12 -0.00619 0.00017 0.00113 0.00224 0.00338 -0.00281 D13 -3.11744 0.00013 0.00058 0.00237 0.00295 -3.11450 D14 0.00425 -0.00023 -0.00141 -0.00320 -0.00461 -0.00035 D15 -3.13359 0.00001 -0.00017 0.00068 0.00051 -3.13308 D16 0.00637 -0.00006 -0.00054 -0.00067 -0.00121 0.00516 D17 -3.13772 -0.00005 -0.00084 0.00061 -0.00023 -3.13795 D18 3.11451 -0.00002 0.00008 -0.00085 -0.00076 3.11375 D19 -0.02958 -0.00001 -0.00022 0.00044 0.00022 -0.02936 D20 1.78141 0.00011 0.00146 -0.00164 -0.00018 1.78123 D21 -0.33472 0.00004 0.00047 -0.00004 0.00043 -0.33429 D22 -2.41005 -0.00007 0.00084 -0.00200 -0.00116 -2.41121 D23 -1.32343 0.00008 0.00077 -0.00141 -0.00064 -1.32407 D24 2.84362 0.00001 -0.00022 0.00019 -0.00003 2.84359 D25 0.76829 -0.00010 0.00016 -0.00177 -0.00162 0.76667 D26 0.01247 -0.00008 -0.00131 0.00022 -0.00109 0.01138 D27 -3.07606 -0.00004 -0.00043 -0.00209 -0.00252 -3.07858 D28 -0.00955 0.00000 -0.00042 0.00087 0.00045 -0.00909 D29 -3.14139 0.00002 0.00036 0.00004 0.00039 -3.14099 D30 1.14407 0.00014 -0.00170 -0.00538 -0.00707 1.13700 D31 -0.97077 -0.00032 -0.00183 -0.00721 -0.00904 -0.97980 D32 -3.01703 -0.00017 -0.00349 -0.00529 -0.00878 -3.02581 D33 -3.04861 0.00026 -0.00078 -0.00624 -0.00702 -3.05563 D34 1.11975 -0.00020 -0.00091 -0.00807 -0.00899 1.11076 D35 -0.92652 -0.00005 -0.00258 -0.00616 -0.00874 -0.93525 D36 -0.96001 0.00025 -0.00080 -0.00606 -0.00686 -0.96687 D37 -3.07484 -0.00021 -0.00093 -0.00789 -0.00883 -3.08367 D38 1.16208 -0.00005 -0.00259 -0.00598 -0.00857 1.15350 D39 -0.02955 -0.00038 -0.00291 0.00151 -0.00140 -0.03095 D40 -3.11773 -0.00045 -0.00381 0.00404 0.00023 -3.11749 D41 2.01346 -0.00027 -0.00319 0.00382 0.00063 2.01409 D42 -1.07472 -0.00034 -0.00409 0.00635 0.00226 -1.07246 D43 -2.17610 0.00005 -0.00194 0.00336 0.00142 -2.17469 D44 1.01890 -0.00003 -0.00284 0.00589 0.00305 1.02195 D45 0.11747 -0.00021 -0.00199 -0.00166 -0.00365 0.11383 D46 -3.02180 -0.00018 -0.00257 0.00092 -0.00165 -3.02345 D47 -1.92904 0.00005 -0.00046 -0.00339 -0.00385 -1.93289 D48 1.21487 0.00008 -0.00104 -0.00081 -0.00185 1.21302 D49 2.25996 -0.00020 -0.00213 -0.00232 -0.00444 2.25552 D50 -0.87931 -0.00017 -0.00271 0.00026 -0.00245 -0.88176 D51 -3.11148 0.00002 -0.00070 0.00192 0.00122 -3.11026 D52 -0.02124 -0.00014 0.00063 -0.00471 -0.00409 -0.02533 D53 -0.02107 0.00005 0.00022 -0.00069 -0.00047 -0.02154 D54 3.06917 -0.00010 0.00155 -0.00732 -0.00578 3.06339 D55 0.05614 -0.00027 0.00169 -0.00764 -0.00595 0.05019 D56 -3.12538 0.00003 0.00037 -0.00223 -0.00185 -3.12723 D57 -3.03290 -0.00037 0.00084 -0.00527 -0.00444 -3.03734 D58 0.06877 -0.00007 -0.00049 0.00015 -0.00034 0.06843 D59 3.14002 -0.00008 -0.00043 -0.00058 -0.00101 3.13900 D60 -0.05400 0.00001 -0.00001 0.00163 0.00162 -0.05237 D61 0.04789 0.00005 -0.00170 0.00574 0.00404 0.05192 D62 3.13706 0.00015 -0.00128 0.00796 0.00668 -3.13945 D63 -3.11053 0.00003 0.00050 0.00023 0.00073 -3.10980 D64 0.08205 0.00005 0.00015 0.00017 0.00031 0.08236 D65 0.08427 -0.00007 0.00008 -0.00207 -0.00199 0.08228 D66 -3.00634 -0.00006 -0.00027 -0.00213 -0.00240 -3.00874 D67 -0.03702 0.00006 -0.00033 0.00148 0.00115 -0.03587 D68 3.05110 0.00004 0.00003 0.00157 0.00160 3.05270 D69 3.06164 0.00031 -0.00075 0.00486 0.00410 3.06574 D70 -0.03922 0.00002 0.00054 -0.00054 -0.00000 -0.03922 D71 0.08069 -0.00011 -0.00005 -0.00331 -0.00336 0.07733 D72 -3.12115 -0.00011 -0.00101 -0.00065 -0.00165 -3.12280 D73 -3.06318 -0.00014 0.00052 -0.00585 -0.00533 -3.06851 D74 0.01816 -0.00014 -0.00043 -0.00319 -0.00362 0.01454 D75 0.00219 0.00009 0.00204 -0.00161 0.00042 0.00261 D76 3.13347 0.00006 0.00122 -0.00074 0.00048 3.13395 D77 -3.12945 0.00001 0.00008 0.00034 0.00042 -3.12903 D78 0.00183 -0.00001 -0.00074 0.00122 0.00048 0.00231 D79 -3.05709 -0.00004 -0.00035 -0.00175 -0.00209 -3.05919 D80 0.08364 -0.00003 -0.00028 -0.00165 -0.00192 0.08172 D81 0.09540 -0.00002 0.00051 -0.00268 -0.00217 0.09323 D82 -3.04705 -0.00001 0.00058 -0.00258 -0.00200 -3.04905 D83 -3.13941 0.00000 -0.00005 0.00026 0.00021 -3.13920 D84 0.00881 0.00001 -0.00012 0.00047 0.00035 0.00916 D85 0.00304 -0.00000 -0.00012 0.00016 0.00004 0.00308 D86 -3.13193 -0.00000 -0.00019 0.00037 0.00018 -3.13174 D87 3.13964 -0.00000 0.00006 -0.00030 -0.00024 3.13940 D88 -0.00029 -0.00001 0.00006 -0.00051 -0.00045 -0.00075 D89 -0.00279 0.00000 0.00013 -0.00020 -0.00007 -0.00286 D90 3.14046 -0.00000 0.00012 -0.00041 -0.00029 3.14017 D91 -0.00111 0.00000 0.00001 -0.00001 0.00001 -0.00111 D92 -3.14059 0.00000 -0.00001 0.00010 0.00010 -3.14049 D93 3.13400 -0.00000 0.00008 -0.00021 -0.00013 3.13387 D94 -0.00547 0.00000 0.00006 -0.00011 -0.00004 -0.00552 D95 -0.00109 0.00000 0.00008 -0.00011 -0.00003 -0.00112 D96 3.14141 0.00000 0.00005 -0.00007 -0.00002 3.14138 D97 3.13839 0.00000 0.00010 -0.00022 -0.00012 3.13827 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 -3.14119 -0.00000 -0.00006 0.00015 0.00009 -3.14111 D101 -3.14116 -0.00000 -0.00004 0.00003 -0.00000 -3.14117 D102 -0.00051 0.00000 -0.00003 0.00010 0.00008 -0.00043 D103 0.00062 -0.00000 -0.00004 0.00008 0.00005 0.00067 D104 3.14054 0.00001 -0.00003 0.00029 0.00026 3.14080 D105 -3.14003 -0.00000 -0.00004 0.00001 -0.00004 -3.14006 D106 -0.00011 0.00000 -0.00004 0.00022 0.00018 0.00007 Item Value Threshold Converged? Maximum Force 0.001161 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.093255 0.000006 NO RMS Displacement 0.011911 0.000004 NO Predicted change in Energy=-5.343408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183947 5.353068 7.722264 2 9 0 -0.358119 7.446488 1.443400 3 9 0 2.959800 10.153745 4.802203 4 8 0 2.699168 5.927131 5.032084 5 1 0 1.751841 5.737676 4.985518 6 7 0 5.197607 6.066097 1.653739 7 7 0 4.920085 8.133319 2.529855 8 7 0 4.745957 7.186698 3.479998 9 7 0 1.868251 7.726185 8.745921 10 7 0 -0.083569 9.117867 15.967816 11 6 0 5.187750 7.410918 1.456736 12 6 0 4.911106 5.964257 2.939661 13 6 0 4.396183 7.543862 4.832755 14 6 0 2.890905 7.317666 5.128196 15 6 0 2.004134 8.105301 4.108303 16 6 0 1.179516 7.408877 3.218484 17 6 0 0.431232 8.128894 2.298551 18 6 0 0.430782 9.524588 2.276485 19 6 0 1.274589 10.212347 3.134140 20 6 0 2.051536 9.496145 4.006597 21 6 0 2.538508 7.840570 6.465533 22 6 0 2.187752 7.120108 7.590758 23 6 0 1.762163 5.502167 9.344818 24 6 0 1.635748 6.849450 9.728557 25 6 0 1.269650 7.320082 11.073315 26 6 0 1.115561 6.430939 12.145861 27 6 0 0.767241 6.896939 13.404227 28 6 0 0.568627 8.269499 13.606358 29 6 0 0.722846 9.167993 12.540713 30 6 0 1.070859 8.691609 11.287299 31 6 0 0.208965 8.754898 14.902606 32 1 0 5.390744 7.872385 0.499452 33 1 0 4.815177 5.054218 3.513856 34 1 0 1.142106 6.326557 3.186531 35 1 0 -0.273599 10.027736 1.613621 36 1 0 2.549304 8.918573 6.590677 37 1 0 1.614409 4.619727 9.952861 38 1 0 1.271788 5.366052 12.012211 39 1 0 0.650449 6.204419 14.230439 40 1 0 0.568966 10.229645 12.700118 41 1 0 1.191603 9.378607 10.457308 42 1 0 4.650413 8.592459 4.972182 43 1 0 4.973013 6.930236 5.528990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090038 0.000000 3 F 5.672320 5.442370 0.000000 4 O 2.798584 4.953191 4.240878 0.000000 5 H 2.797216 4.463022 4.581969 0.967208 0.000000 6 N 6.813043 5.728509 5.624009 4.204132 4.804364 7 N 6.494410 5.432454 3.617790 4.007604 4.669813 8 N 5.284215 5.501528 3.707014 2.860914 3.651162 9 N 2.603694 7.639487 4.757881 4.209465 4.255390 10 N 9.343686 14.622843 11.619210 11.726664 11.636378 11 C 7.246684 5.545999 4.866108 4.601932 5.201683 12 C 5.539336 5.674551 4.982817 3.045042 3.770653 13 C 4.247686 5.839571 2.979197 2.352320 3.205961 14 C 3.329959 4.914313 2.855585 1.406978 1.952996 15 C 4.546189 3.621599 2.364513 2.465942 2.537480 16 C 5.051660 2.348756 3.634816 2.791785 2.498575 17 C 6.339865 1.349087 4.094136 4.178935 3.831674 18 C 7.080373 2.373793 3.629191 5.067603 4.839914 19 C 6.744658 3.629643 2.371878 4.898438 4.866009 20 C 5.566759 4.071548 1.374908 3.769472 3.895407 21 C 2.809405 5.810987 2.880093 2.396213 2.689136 22 C 1.771931 6.661680 4.192261 2.869068 2.981344 23 C 1.683096 8.408828 6.611117 4.433762 4.365669 24 C 2.562205 8.542587 6.077865 4.902896 4.872981 25 C 3.991820 9.767337 7.086120 6.362413 6.308549 26 C 4.676693 10.851071 8.437405 7.305303 7.221909 27 C 6.056013 12.026214 9.455629 8.646713 8.554998 28 C 6.762942 12.225945 9.315644 9.140243 9.062505 29 C 6.317113 11.281951 8.115430 8.413593 8.361033 30 C 5.009421 10.024702 6.911035 7.030038 6.992989 31 C 8.187204 13.534539 10.561345 10.565254 10.480111 32 H 8.294548 5.841391 5.443138 5.619017 6.158196 33 H 4.972261 6.064053 5.577405 2.746723 3.466545 34 H 4.754576 2.558012 4.534510 2.447458 1.988696 35 H 8.075121 2.588235 4.542885 6.110499 5.820371 36 H 3.758565 6.092175 2.211966 3.376447 3.651108 37 H 2.416138 9.181087 7.678848 5.205771 5.093446 38 H 4.385868 10.894244 8.817913 7.146635 7.052869 39 H 6.740382 12.886749 10.479595 9.427824 9.321989 40 H 7.153195 11.632676 8.252206 9.046996 9.005112 41 H 4.966909 9.348008 5.975581 6.604430 6.596267 42 H 4.913254 6.233053 2.307527 3.303774 4.068376 43 H 3.882886 6.736433 3.869400 2.534463 3.477572 6 7 8 9 10 6 N 0.000000 7 N 2.262301 0.000000 8 N 2.189739 1.352473 0.000000 9 N 8.008717 6.936780 6.025129 0.000000 10 N 15.559464 14.373054 13.527725 7.609346 0.000000 11 C 1.359210 1.321019 2.083037 8.015652 15.532930 12 C 1.321382 2.207454 1.346700 6.787930 14.304714 13 C 3.596139 2.434190 1.442172 4.662247 12.105174 14 C 4.354211 3.396209 2.484940 3.781618 11.383566 15 C 4.514588 3.315878 2.959086 4.655072 12.084364 16 C 4.516253 3.871806 3.582911 5.579212 12.925227 17 C 5.233474 4.494810 4.571695 6.617837 13.714659 18 C 5.922128 4.706768 5.053207 6.866890 13.707025 19 C 5.896868 4.239947 4.617852 6.166483 12.951668 20 C 5.215260 3.502375 3.587583 5.062366 12.156173 21 C 5.776931 4.609466 3.770120 2.379600 9.939826 22 C 6.739315 5.839947 4.842230 1.343060 8.906461 23 C 8.442334 7.958590 6.792407 2.305686 7.768147 24 C 8.860202 8.016015 6.987963 1.337272 6.857851 25 C 10.282497 9.326185 8.352303 2.437213 5.386963 26 C 11.264139 10.480461 9.425929 3.715346 4.823363 27 C 12.585405 11.705841 10.696002 4.857951 3.496911 28 C 13.005673 11.901371 11.007529 5.060440 2.592600 29 C 12.172570 10.904341 10.109773 4.217963 3.521058 30 C 10.804112 9.582330 8.759284 2.833105 4.839591 31 C 14.410021 13.253905 12.390300 6.458813 1.162753 32 H 2.152291 2.100510 3.125631 8.968476 16.455686 33 H 2.151787 3.234212 2.133872 6.572540 13.986138 34 H 4.343314 4.238955 3.716680 5.778673 13.139823 35 H 6.755020 5.603807 6.062244 7.794509 14.384258 36 H 6.286771 4.767336 4.183419 2.555524 9.741790 37 H 9.154601 8.852900 7.635044 3.342337 7.700394 38 H 11.099552 10.530095 9.390594 4.073652 5.617822 39 H 13.374198 12.603734 11.545997 5.820546 3.470654 40 H 12.679982 11.258822 10.569645 4.857071 3.512791 41 H 10.223680 8.848550 8.131467 2.473297 5.662132 42 H 4.206423 2.499699 2.052293 4.767805 11.982930 43 H 3.976776 3.231876 2.077425 4.541115 11.803552 11 12 13 14 15 11 C 0.000000 12 C 2.090078 0.000000 13 C 3.470123 2.518750 0.000000 14 C 4.331722 3.271485 1.550584 0.000000 15 C 4.200997 3.794769 2.561628 1.564262 0.000000 16 C 4.378321 4.011163 3.601533 2.565965 1.398850 17 C 4.883503 5.016567 4.741865 3.836010 2.397869 18 C 5.269566 5.760994 5.116854 4.365200 2.800959 19 C 5.096520 5.595385 4.444148 3.868839 2.433284 20 C 4.548164 4.667946 3.160904 2.590038 1.395364 21 C 5.682529 4.645594 2.490975 1.478541 2.431496 22 C 6.834528 5.512290 3.558555 2.568591 3.623784 23 C 8.809076 7.152300 5.609394 4.727578 5.852859 24 C 9.019700 7.589509 5.663134 4.791447 5.770627 25 C 10.384524 9.014143 6.983543 6.162216 7.047512 26 C 11.480438 9.968854 8.092132 7.292856 8.258050 27 C 12.749416 11.293743 9.330480 8.554510 9.455382 28 C 13.026387 11.745197 9.599627 8.841842 9.607325 29 C 12.077964 10.953795 8.691595 7.941637 8.595147 30 C 10.734474 9.584831 7.350935 6.567711 7.263109 31 C 14.400903 13.153321 10.972753 10.237066 10.961825 32 H 1.081920 3.134585 4.458093 5.289818 4.954510 33 H 3.150332 1.080312 2.848400 3.381141 4.190995 34 H 4.531585 3.794412 3.844594 2.794756 2.180983 35 H 6.057944 6.719480 6.191875 5.450762 3.886806 36 H 5.965883 5.256995 2.896736 2.195095 2.668483 37 H 9.630350 7.865173 6.519534 5.673245 6.816155 38 H 11.442651 9.793551 8.127071 7.336211 8.397117 39 H 13.609197 12.070317 10.204955 9.439798 10.387659 40 H 12.477661 11.502792 9.151854 8.438307 8.966150 41 H 10.042474 9.055799 6.728389 5.961085 6.526208 42 H 3.747416 3.332648 1.087947 2.178373 2.826023 43 H 4.106144 2.764339 1.092710 2.155438 3.494764 16 17 18 19 20 16 C 0.000000 17 C 1.387310 0.000000 18 C 2.433968 1.395868 0.000000 19 C 2.806349 2.397964 1.385855 0.000000 20 C 2.395461 2.722532 2.370852 1.370318 0.000000 21 C 3.546343 4.678406 4.982625 4.280303 3.004071 22 C 4.496299 5.666609 6.091795 5.500659 4.302362 23 C 6.442593 7.636816 8.240983 7.809997 6.673246 24 C 6.549975 7.634974 8.008851 7.411197 6.318125 25 C 7.855850 8.851757 9.107567 8.449598 7.435395 26 C 8.981009 10.016030 10.365528 9.774224 8.747523 27 C 10.206930 11.178848 11.438724 10.803889 9.834670 28 C 10.441350 11.309515 11.400012 10.674286 9.790766 29 C 9.497737 10.298866 10.274573 9.480438 8.643162 30 C 8.170862 9.029029 9.071843 8.296273 7.390374 31 C 11.801376 12.621549 12.651505 11.906154 11.075538 32 H 5.034125 5.281980 5.521670 5.418462 5.107540 33 H 4.341624 5.490863 6.382650 6.267874 5.254638 34 H 1.083438 2.131260 3.400231 3.888401 3.397920 35 H 3.397875 2.138111 1.090275 2.177831 3.378635 36 H 3.940455 4.850996 4.844341 3.904663 2.694222 37 H 7.302077 8.503095 9.186152 8.825408 7.702506 38 H 9.028360 10.133855 10.620032 10.114678 9.041877 39 H 11.090257 12.088077 12.408417 11.814436 10.831688 40 H 9.911150 10.612479 10.448365 9.591983 8.849483 41 H 7.502038 8.288864 8.217423 7.370943 6.508839 42 H 4.064905 5.016441 5.093225 4.171166 2.916019 43 H 4.467455 5.700903 6.159652 5.494170 4.175716 21 22 23 24 25 21 C 0.000000 22 C 1.381385 0.000000 23 C 3.789607 2.423961 0.000000 24 C 3.527693 2.224444 1.406559 0.000000 25 C 4.807552 3.607091 2.556381 1.471018 0.000000 26 C 6.023119 4.730065 3.021018 2.507808 1.401669 27 C 7.223108 5.988663 4.406139 3.777182 2.421697 28 C 7.419958 6.334833 5.219518 4.265281 2.794482 29 C 6.478155 5.553543 4.973148 3.757293 2.422195 30 C 5.111525 4.169110 3.797851 2.478371 1.402281 31 C 8.800396 7.749275 6.624326 5.695369 4.224598 32 H 6.612895 7.817397 9.850129 10.016125 11.361999 33 H 4.653964 5.271849 6.597096 7.207922 8.651608 34 H 3.872213 4.595684 6.244085 6.581429 7.950140 35 H 6.019360 7.087927 9.186758 8.921844 9.959860 36 H 1.085297 2.089345 4.458332 3.868094 4.928157 37 H 4.836243 3.487142 1.081779 2.241078 2.943840 38 H 6.204309 4.844063 2.715507 2.747364 2.167894 39 H 8.156931 6.876566 5.059482 4.653367 3.405224 40 H 6.961094 6.196390 5.918683 4.625356 3.406318 41 H 4.484861 3.782888 4.073078 2.669266 2.150135 42 H 2.693619 3.884515 6.083736 5.894862 7.090298 43 H 2.762723 3.470536 5.187436 5.364721 6.678804 26 27 28 29 30 26 C 0.000000 27 C 1.386351 0.000000 28 C 2.410911 1.401508 0.000000 29 C 2.793134 2.430085 1.402381 0.000000 30 C 2.418627 2.791847 2.410072 1.385316 0.000000 31 C 3.717842 2.451291 1.430116 2.452195 3.717165 32 H 12.489747 13.742688 13.971452 12.979208 11.649471 33 H 9.491787 10.844392 11.411827 10.731005 9.363597 34 H 8.959977 10.240467 10.614928 9.785206 8.439253 35 H 11.215828 12.243514 12.150164 11.006062 9.857629 36 H 6.253321 7.327157 7.318754 6.229053 4.929054 37 H 2.887661 4.220819 5.269016 5.308350 4.319304 38 H 1.084552 2.129763 3.386110 3.877552 3.409574 39 H 2.147815 1.084367 2.158872 3.412212 3.876201 40 H 3.877646 3.412040 2.159501 1.084525 2.147909 41 H 3.397903 3.875963 3.396282 2.145849 1.084173 42 H 8.284263 9.436800 9.555850 8.546326 7.259734 43 H 7.675430 8.927989 9.297102 8.499161 7.175470 31 32 33 34 35 31 C 0.000000 32 H 15.332335 0.000000 33 H 12.830271 4.166530 0.000000 34 H 12.001417 5.259363 3.900953 0.000000 35 H 13.358522 6.162117 7.364946 4.263449 0.000000 36 H 8.636675 6.802301 5.434542 4.504105 5.828388 37 H 6.601128 10.686788 7.203783 6.994252 10.117019 38 H 4.579111 12.481631 9.212756 8.878739 11.500008 39 H 2.674259 14.621645 11.554786 11.055522 13.215738 40 H 2.674965 13.329008 11.366740 10.299075 11.120301 41 H 4.595135 10.911479 8.946628 7.885535 8.987713 42 H 10.879622 4.590414 3.830537 4.542145 6.130730 43 H 10.671937 5.134042 2.757738 4.530716 7.242345 36 37 38 39 40 36 H 0.000000 37 H 5.537002 0.000000 38 H 6.606473 2.217050 0.000000 39 H 8.326960 4.662418 2.451420 0.000000 40 H 6.554840 6.333368 4.962027 4.307084 0.000000 41 H 4.123812 4.804183 4.304039 4.960326 2.478334 42 H 2.672178 7.057414 8.449072 10.364255 8.891546 43 H 3.309839 6.015755 7.627443 9.743028 9.039183 41 42 43 41 H 0.000000 42 H 6.532075 0.000000 43 H 6.676969 1.782440 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147159 0.0583532 0.0551653 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4930121953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.001417 0.002659 -0.003516 Rot= 1.000000 -0.000143 -0.000030 0.000016 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2858 1372. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2532 1377. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54727548 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 0.000208311 -0.000252466 -0.000112906 2 9 0.000170355 0.000102486 0.000191112 3 9 -0.000242889 0.000260313 -0.000031682 4 8 -0.000170657 -0.000454935 0.000256391 5 1 0.000157043 -0.000000113 -0.000094689 6 7 -0.000164563 -0.000368831 0.000154859 7 7 -0.000172048 0.000359446 0.000012501 8 7 0.000021282 -0.000028540 -0.000061107 9 7 0.000061321 0.000033270 -0.000221055 10 7 -0.000028663 0.001138410 -0.000283123 11 6 0.000096264 -0.000079195 0.000559633 12 6 0.000100825 -0.000063971 -0.000507474 13 6 0.000294686 -0.000032135 -0.000064013 14 6 0.000390269 0.000746237 -0.000473036 15 6 -0.000257409 -0.000813523 -0.000161383 16 6 0.000055610 0.000197368 0.000091164 17 6 -0.000144656 -0.000484947 -0.000126719 18 6 0.000112076 0.000627094 0.000063298 19 6 0.000171486 -0.000530079 0.000071815 20 6 -0.000289566 0.000785016 -0.000031756 21 6 -0.000182144 0.000059073 0.000237017 22 6 -0.000216784 0.000288490 0.000160501 23 6 -0.000171102 0.000170145 0.000101386 24 6 0.000166539 -0.000263777 -0.000132571 25 6 0.000032576 -0.000019074 0.000022906 26 6 -0.000060243 0.000029016 0.000164425 27 6 -0.000003499 -0.000267925 0.000170620 28 6 -0.000028549 0.001448880 -0.000426607 29 6 0.000092435 -0.000163431 -0.000299249 30 6 -0.000056017 0.000318888 0.000088650 31 6 0.000060675 -0.002440945 0.000649342 32 1 -0.000028531 -0.000019592 0.000082575 33 1 0.000022002 0.000025278 -0.000033136 34 1 -0.000019406 -0.000031953 -0.000052298 35 1 0.000015404 -0.000007846 0.000048958 36 1 0.000074533 -0.000039450 0.000012737 37 1 -0.000013106 0.000034352 -0.000015673 38 1 -0.000025529 0.000037542 0.000053406 39 1 0.000007918 -0.000006008 -0.000022890 40 1 0.000014409 0.000005953 -0.000034858 41 1 -0.000001377 -0.000033819 0.000029123 42 1 -0.000024741 -0.000239662 0.000068582 43 1 -0.000024539 -0.000025041 -0.000104777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440945 RMS 0.000353816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568928 RMS 0.000229662 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= 4.61D-06 DEPred=-5.34D-05 R=-8.63D-02 Trust test=-8.63D-02 RLast= 5.52D-02 DXMaxT set to 1.36D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00845 0.01088 0.01134 0.01178 Eigenvalues --- 0.01328 0.01421 0.01550 0.01632 0.01689 Eigenvalues --- 0.01708 0.01785 0.01819 0.01938 0.02026 Eigenvalues --- 0.02065 0.02067 0.02074 0.02111 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02204 0.02206 0.02248 0.02279 0.02286 Eigenvalues --- 0.02319 0.02443 0.02464 0.02510 0.02546 Eigenvalues --- 0.03317 0.04463 0.05398 0.05757 0.07091 Eigenvalues --- 0.07299 0.08112 0.09380 0.11510 0.12853 Eigenvalues --- 0.15551 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16179 0.17185 0.19621 0.21494 0.22097 Eigenvalues --- 0.22336 0.22989 0.23483 0.23501 0.23639 Eigenvalues --- 0.23739 0.23922 0.24432 0.24876 0.24974 Eigenvalues --- 0.24984 0.24996 0.24999 0.25373 0.25764 Eigenvalues --- 0.26961 0.27366 0.28119 0.28387 0.32568 Eigenvalues --- 0.34323 0.34379 0.34948 0.35052 0.35144 Eigenvalues --- 0.35303 0.35357 0.35369 0.35438 0.35529 Eigenvalues --- 0.35535 0.35787 0.35794 0.35881 0.36393 Eigenvalues --- 0.39696 0.40974 0.41584 0.42341 0.42745 Eigenvalues --- 0.43546 0.43643 0.44098 0.45366 0.45475 Eigenvalues --- 0.46001 0.46592 0.46642 0.46668 0.48064 Eigenvalues --- 0.48470 0.49517 0.51392 0.51764 0.52616 Eigenvalues --- 0.53266 0.53835 0.54210 0.55755 0.56874 Eigenvalues --- 0.59285 0.63132 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.03478205D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61086 0.41655 -0.02741 Iteration 1 RMS(Cart)= 0.00677365 RMS(Int)= 0.00007814 Iteration 2 RMS(Cart)= 0.00008068 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34846 0.00018 -0.00049 0.00113 0.00064 3.34911 R2 3.18059 0.00007 -0.00040 0.00070 0.00030 3.18089 R3 2.54941 -0.00027 0.00037 -0.00077 -0.00040 2.54900 R4 2.59820 -0.00005 -0.00039 0.00097 0.00058 2.59878 R5 1.82776 -0.00015 -0.00029 0.00050 0.00021 1.82797 R6 2.65880 0.00044 -0.00045 0.00109 0.00065 2.65945 R7 2.56853 0.00014 0.00009 -0.00010 -0.00002 2.56852 R8 2.49705 -0.00050 0.00001 -0.00025 -0.00024 2.49681 R9 2.55580 -0.00020 -0.00032 0.00049 0.00017 2.55597 R10 2.49636 -0.00010 0.00001 -0.00006 -0.00005 2.49631 R11 2.54489 0.00023 -0.00012 0.00035 0.00023 2.54513 R12 2.72531 -0.00019 0.00030 -0.00071 -0.00041 2.72490 R13 2.53802 -0.00022 0.00004 -0.00010 -0.00007 2.53795 R14 2.52708 0.00005 0.00039 -0.00082 -0.00043 2.52665 R15 2.19728 0.00010 0.00007 -0.00012 -0.00005 2.19724 R16 2.04453 -0.00009 -0.00012 0.00016 0.00004 2.04457 R17 2.04149 -0.00004 -0.00012 0.00019 0.00007 2.04157 R18 2.93018 0.00004 0.00004 -0.00001 0.00003 2.93020 R19 2.05592 -0.00023 -0.00012 0.00006 -0.00005 2.05587 R20 2.06492 -0.00007 -0.00010 0.00015 0.00004 2.06497 R21 2.95603 0.00025 0.00123 -0.00212 -0.00090 2.95513 R22 2.79404 0.00017 -0.00037 0.00105 0.00068 2.79471 R23 2.64344 -0.00011 -0.00009 0.00011 0.00002 2.64346 R24 2.63685 0.00079 0.00022 0.00016 0.00038 2.63723 R25 2.62164 -0.00005 -0.00011 0.00018 0.00007 2.62170 R26 2.04740 0.00003 -0.00010 0.00023 0.00013 2.04753 R27 2.63781 0.00032 0.00003 0.00006 0.00008 2.63789 R28 2.61889 -0.00033 0.00023 -0.00047 -0.00024 2.61864 R29 2.06032 -0.00004 -0.00001 0.00000 -0.00001 2.06031 R30 2.58953 -0.00044 0.00021 -0.00055 -0.00034 2.58918 R31 2.61044 -0.00013 0.00043 -0.00094 -0.00051 2.60993 R32 2.05091 -0.00004 -0.00004 -0.00002 -0.00007 2.05085 R33 2.65801 -0.00015 -0.00004 0.00011 0.00007 2.65808 R34 2.04427 -0.00004 -0.00001 0.00001 -0.00001 2.04426 R35 2.77982 0.00012 0.00005 -0.00001 0.00004 2.77986 R36 2.64877 0.00013 0.00011 -0.00014 -0.00002 2.64875 R37 2.64993 0.00016 -0.00009 0.00026 0.00017 2.65010 R38 2.61982 -0.00018 0.00010 -0.00030 -0.00020 2.61963 R39 2.04951 -0.00005 -0.00014 0.00023 0.00009 2.04959 R40 2.64847 0.00007 -0.00005 0.00011 0.00006 2.64853 R41 2.04916 -0.00001 -0.00009 0.00015 0.00007 2.04922 R42 2.65012 0.00015 0.00006 -0.00001 0.00005 2.65017 R43 2.70253 -0.00012 -0.00005 0.00003 -0.00002 2.70251 R44 2.61787 -0.00017 0.00008 -0.00024 -0.00016 2.61771 R45 2.04946 -0.00000 -0.00010 0.00019 0.00009 2.04954 R46 2.04879 -0.00004 -0.00004 0.00004 0.00000 2.04879 A1 1.55454 -0.00013 0.00042 -0.00088 -0.00046 1.55408 A2 1.90747 0.00007 0.00073 -0.00127 -0.00054 1.90693 A3 1.78824 -0.00025 -0.00093 0.00141 0.00048 1.78872 A4 1.78649 -0.00040 -0.00104 0.00148 0.00044 1.78692 A5 1.91524 0.00019 0.00061 -0.00092 -0.00030 1.91494 A6 2.11397 -0.00021 -0.00019 0.00008 -0.00011 2.11386 A7 2.25351 0.00002 -0.00044 0.00084 0.00041 2.25392 A8 1.95790 -0.00008 0.00028 -0.00057 -0.00029 1.95761 A9 2.00953 0.00040 0.00117 -0.00169 -0.00051 2.00901 A10 2.15183 -0.00018 -0.00055 0.00083 0.00028 2.15211 A11 2.12179 -0.00022 -0.00061 0.00084 0.00023 2.12202 A12 1.92527 0.00006 0.00018 -0.00028 -0.00010 1.92516 A13 2.21607 -0.00005 -0.00006 0.00003 -0.00003 2.21604 A14 2.14184 -0.00001 -0.00012 0.00026 0.00013 2.14198 A15 1.95848 -0.00019 -0.00009 -0.00010 -0.00019 1.95829 A16 1.87783 0.00012 -0.00020 0.00074 0.00053 1.87837 A17 1.90769 -0.00001 0.00000 -0.00023 -0.00023 1.90745 A18 1.92094 0.00007 0.00021 -0.00025 -0.00004 1.92090 A19 1.88509 0.00004 0.00043 -0.00085 -0.00042 1.88467 A20 1.91372 -0.00003 -0.00037 0.00073 0.00036 1.91408 A21 1.83739 -0.00034 -0.00021 -0.00030 -0.00051 1.83688 A22 1.95610 -0.00000 -0.00038 0.00021 -0.00018 1.95593 A23 1.95933 0.00005 0.00109 -0.00267 -0.00158 1.95775 A24 1.93120 0.00047 -0.00037 0.00173 0.00136 1.93256 A25 1.93064 0.00010 -0.00037 0.00099 0.00061 1.93125 A26 1.85099 -0.00025 0.00022 0.00013 0.00035 1.85134 A27 2.09237 -0.00016 -0.00105 0.00138 0.00033 2.09270 A28 2.12958 0.00034 0.00112 -0.00118 -0.00006 2.12951 A29 2.05998 -0.00018 -0.00005 -0.00021 -0.00025 2.05972 A30 2.07302 0.00009 0.00027 -0.00040 -0.00013 2.07290 A31 2.13703 0.00001 -0.00040 0.00072 0.00032 2.13735 A32 2.07178 -0.00009 0.00022 -0.00049 -0.00027 2.07151 A33 2.06393 -0.00006 -0.00012 0.00014 0.00002 2.06395 A34 2.08927 0.00005 0.00032 -0.00057 -0.00025 2.08902 A35 2.12892 0.00000 -0.00024 0.00052 0.00028 2.12920 A36 2.07856 -0.00010 0.00018 -0.00029 -0.00011 2.07846 A37 2.06150 0.00006 -0.00020 0.00036 0.00016 2.06166 A38 2.14195 0.00003 0.00001 -0.00006 -0.00005 2.14190 A39 2.07129 0.00027 -0.00013 0.00012 -0.00001 2.07128 A40 2.04542 0.00044 0.00059 -0.00060 -0.00001 2.04541 A41 2.08632 -0.00036 -0.00055 0.00023 -0.00032 2.08601 A42 2.15090 -0.00008 -0.00008 0.00042 0.00034 2.15123 A43 2.23044 -0.00010 0.00119 -0.00239 -0.00121 2.22923 A44 2.04116 0.00005 -0.00044 0.00094 0.00050 2.04166 A45 2.01158 0.00005 -0.00075 0.00146 0.00071 2.01229 A46 1.96674 0.00011 -0.00036 0.00073 0.00037 1.96710 A47 2.19089 -0.00012 0.00067 -0.00131 -0.00064 2.19025 A48 2.12427 0.00001 -0.00034 0.00059 0.00026 2.12453 A49 1.95022 0.00004 -0.00005 0.00016 0.00011 1.95032 A50 2.09882 -0.00001 -0.00025 0.00051 0.00026 2.09907 A51 2.23411 -0.00003 0.00030 -0.00066 -0.00035 2.23376 A52 1.99532 0.00006 -0.00029 0.00058 0.00029 1.99561 A53 2.10047 -0.00000 0.00022 -0.00036 -0.00014 2.10033 A54 2.18735 -0.00006 0.00007 -0.00022 -0.00015 2.18720 A55 2.12225 -0.00005 -0.00017 0.00028 0.00011 2.12235 A56 2.08025 0.00004 0.00007 -0.00012 -0.00004 2.08020 A57 2.08069 0.00001 0.00010 -0.00016 -0.00006 2.08063 A58 2.10476 0.00007 -0.00001 0.00011 0.00010 2.10486 A59 2.10914 0.00002 0.00009 -0.00011 -0.00002 2.10912 A60 2.06927 -0.00009 -0.00008 -0.00000 -0.00009 2.06919 A61 2.08944 -0.00009 -0.00018 0.00021 0.00003 2.08947 A62 2.09900 0.00002 -0.00004 0.00011 0.00007 2.09907 A63 2.09474 0.00007 0.00022 -0.00032 -0.00010 2.09464 A64 2.09703 0.00006 0.00025 -0.00040 -0.00015 2.09688 A65 2.09297 -0.00057 -0.00033 -0.00011 -0.00044 2.09253 A66 2.09318 0.00050 0.00008 0.00052 0.00059 2.09378 A67 2.08844 0.00002 -0.00014 0.00032 0.00018 2.08862 A68 2.09427 0.00003 0.00023 -0.00039 -0.00016 2.09410 A69 2.10048 -0.00005 -0.00009 0.00007 -0.00001 2.10046 A70 2.10600 -0.00008 -0.00002 -0.00008 -0.00010 2.10591 A71 2.07963 0.00003 0.00022 -0.00038 -0.00016 2.07947 A72 2.09755 0.00005 -0.00020 0.00046 0.00025 2.09781 A73 3.11267 0.00257 0.01708 0.01743 0.03451 3.14718 A74 3.14062 0.00005 0.00058 -0.00018 0.00041 3.14103 D1 -0.00834 0.00008 -0.00079 0.00272 0.00193 -0.00641 D2 3.07927 0.00003 -0.00126 0.00287 0.00162 3.08089 D3 0.00315 -0.00009 0.00071 -0.00264 -0.00193 0.00123 D4 3.13567 -0.00003 0.00040 -0.00117 -0.00077 3.13490 D5 -2.89602 -0.00008 -0.00072 0.00317 0.00245 -2.89357 D6 -0.79555 0.00027 -0.00151 0.00519 0.00368 -0.79187 D7 1.28559 -0.00002 -0.00074 0.00364 0.00291 1.28849 D8 0.00332 -0.00009 -0.00173 0.00187 0.00015 0.00347 D9 3.13587 0.00001 0.00052 -0.00081 -0.00029 3.13558 D10 -0.00494 0.00005 0.00064 -0.00054 0.00010 -0.00484 D11 3.13825 0.00004 0.00098 -0.00131 -0.00033 3.13793 D12 -0.00281 -0.00006 -0.00151 0.00187 0.00036 -0.00245 D13 -3.11450 -0.00004 -0.00125 0.00160 0.00035 -3.11414 D14 -0.00035 0.00009 0.00203 -0.00235 -0.00032 -0.00067 D15 -3.13308 -0.00001 -0.00017 0.00028 0.00011 -3.13296 D16 0.00516 0.00001 0.00056 -0.00086 -0.00030 0.00486 D17 -3.13795 0.00001 0.00023 -0.00014 0.00010 -3.13785 D18 3.11375 -0.00001 0.00028 -0.00059 -0.00031 3.11344 D19 -0.02936 -0.00000 -0.00005 0.00014 0.00009 -0.02927 D20 1.78123 0.00005 -0.00018 0.00052 0.00034 1.78157 D21 -0.33429 -0.00000 -0.00025 0.00039 0.00015 -0.33414 D22 -2.41121 -0.00003 0.00031 -0.00077 -0.00046 -2.41167 D23 -1.32407 0.00006 0.00011 0.00023 0.00035 -1.32372 D24 2.84359 0.00001 0.00005 0.00011 0.00015 2.84375 D25 0.76667 -0.00002 0.00060 -0.00106 -0.00045 0.76622 D26 0.01138 -0.00005 0.00065 -0.00202 -0.00137 0.01001 D27 -3.07858 0.00000 0.00106 -0.00209 -0.00103 -3.07962 D28 -0.00909 -0.00002 -0.00010 -0.00002 -0.00012 -0.00922 D29 -3.14099 0.00001 -0.00021 0.00064 0.00043 -3.14057 D30 1.13700 -0.00000 0.00304 -0.00403 -0.00099 1.13601 D31 -0.97980 -0.00005 0.00383 -0.00505 -0.00121 -0.98102 D32 -3.02581 -0.00010 0.00402 -0.00688 -0.00287 -3.02868 D33 -3.05563 0.00007 0.00287 -0.00333 -0.00046 -3.05609 D34 1.11076 0.00003 0.00365 -0.00435 -0.00069 1.11007 D35 -0.93525 -0.00002 0.00384 -0.00618 -0.00234 -0.93760 D36 -0.96687 0.00010 0.00281 -0.00311 -0.00030 -0.96717 D37 -3.08367 0.00005 0.00359 -0.00412 -0.00053 -3.08420 D38 1.15350 0.00001 0.00378 -0.00596 -0.00218 1.15132 D39 -0.03095 -0.00014 0.00105 -0.00830 -0.00725 -0.03820 D40 -3.11749 -0.00021 0.00057 -0.00811 -0.00754 -3.12504 D41 2.01409 -0.00026 0.00030 -0.00742 -0.00712 2.00697 D42 -1.07246 -0.00034 -0.00018 -0.00723 -0.00741 -1.07987 D43 -2.17469 -0.00003 -0.00022 -0.00520 -0.00542 -2.18011 D44 1.02195 -0.00011 -0.00070 -0.00501 -0.00571 1.01624 D45 0.11383 -0.00007 0.00176 -0.00318 -0.00142 0.11241 D46 -3.02345 -0.00010 0.00108 -0.00257 -0.00149 -3.02494 D47 -1.93289 0.00026 0.00158 -0.00175 -0.00017 -1.93306 D48 1.21302 0.00023 0.00090 -0.00115 -0.00024 1.21277 D49 2.25552 -0.00021 0.00210 -0.00445 -0.00236 2.25316 D50 -0.88176 -0.00023 0.00142 -0.00385 -0.00243 -0.88419 D51 -3.11026 -0.00002 -0.00036 0.00046 0.00010 -3.11015 D52 -0.02533 -0.00005 0.00148 -0.00300 -0.00151 -0.02684 D53 -0.02154 0.00007 0.00015 0.00024 0.00039 -0.02115 D54 3.06339 0.00004 0.00198 -0.00321 -0.00123 3.06216 D55 0.05019 -0.00009 0.00202 -0.00326 -0.00123 0.04896 D56 -3.12723 -0.00001 0.00066 -0.00154 -0.00088 -3.12811 D57 -3.03734 -0.00017 0.00158 -0.00312 -0.00153 -3.03887 D58 0.06843 -0.00009 0.00022 -0.00140 -0.00118 0.06725 D59 3.13900 -0.00002 0.00047 -0.00086 -0.00039 3.13862 D60 -0.05237 -0.00001 -0.00063 0.00141 0.00078 -0.05160 D61 0.05192 0.00001 -0.00128 0.00243 0.00115 0.05308 D62 -3.13945 0.00002 -0.00238 0.00469 0.00232 -3.13713 D63 -3.10980 -0.00003 -0.00037 0.00037 0.00000 -3.10980 D64 0.08236 0.00002 -0.00015 0.00010 -0.00004 0.08232 D65 0.08228 -0.00004 0.00076 -0.00194 -0.00118 0.08109 D66 -3.00874 0.00001 0.00098 -0.00221 -0.00123 -3.00998 D67 -0.03587 0.00003 -0.00039 0.00080 0.00041 -0.03546 D68 3.05270 -0.00002 -0.00063 0.00109 0.00046 3.05317 D69 3.06574 0.00013 -0.00147 0.00261 0.00115 3.06689 D70 -0.03922 0.00004 -0.00009 0.00087 0.00078 -0.03844 D71 0.07733 0.00002 0.00132 -0.00224 -0.00092 0.07641 D72 -3.12280 -0.00003 0.00082 -0.00208 -0.00126 -3.12406 D73 -3.06851 0.00005 0.00198 -0.00284 -0.00085 -3.06936 D74 0.01454 -0.00001 0.00148 -0.00268 -0.00119 0.01335 D75 0.00261 0.00008 -0.00051 0.00214 0.00163 0.00424 D76 3.13395 0.00005 -0.00040 0.00144 0.00105 3.13500 D77 -3.12903 0.00002 -0.00017 0.00053 0.00035 -3.12868 D78 0.00231 -0.00002 -0.00006 -0.00017 -0.00023 0.00207 D79 -3.05919 -0.00004 0.00087 -0.00264 -0.00177 -3.06096 D80 0.08172 -0.00003 0.00080 -0.00235 -0.00155 0.08017 D81 0.09323 -0.00001 0.00076 -0.00191 -0.00115 0.09207 D82 -3.04905 0.00000 0.00068 -0.00161 -0.00094 -3.04999 D83 -3.13920 0.00001 -0.00008 0.00024 0.00016 -3.13904 D84 0.00916 0.00000 -0.00012 0.00024 0.00012 0.00928 D85 0.00308 -0.00000 0.00000 -0.00006 -0.00006 0.00303 D86 -3.13174 -0.00001 -0.00004 -0.00006 -0.00010 -3.13184 D87 3.13940 -0.00001 0.00008 -0.00024 -0.00015 3.13925 D88 -0.00075 -0.00001 0.00017 -0.00040 -0.00023 -0.00098 D89 -0.00286 0.00000 0.00001 0.00005 0.00006 -0.00280 D90 3.14017 0.00000 0.00009 -0.00011 -0.00002 3.14015 D91 -0.00111 0.00000 -0.00000 0.00004 0.00003 -0.00107 D92 -3.14049 -0.00000 -0.00004 0.00003 -0.00001 -3.14050 D93 3.13387 0.00001 0.00004 0.00004 0.00008 3.13395 D94 -0.00552 0.00000 0.00001 0.00003 0.00004 -0.00548 D95 -0.00112 -0.00000 -0.00000 -0.00001 -0.00002 -0.00114 D96 3.14138 -0.00001 0.00000 -0.00011 -0.00011 3.14127 D97 3.13827 0.00000 0.00003 -0.00001 0.00002 3.13829 D98 -0.00241 -0.00000 0.00003 -0.00010 -0.00007 -0.00248 D99 0.00134 0.00000 0.00001 0.00001 0.00002 0.00136 D100 -3.14111 -0.00000 -0.00002 0.00004 0.00001 -3.14110 D101 -3.14117 0.00001 0.00001 0.00011 0.00012 -3.14105 D102 -0.00043 0.00001 -0.00003 0.00013 0.00011 -0.00032 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14080 -0.00000 -0.00010 0.00014 0.00004 3.14084 D105 -3.14006 -0.00000 0.00002 -0.00006 -0.00003 -3.14010 D106 0.00007 -0.00000 -0.00006 0.00011 0.00005 0.00012 Item Value Threshold Converged? Maximum Force 0.002569 0.000002 NO RMS Force 0.000230 0.000001 NO Maximum Displacement 0.051303 0.000006 NO RMS Displacement 0.006778 0.000004 NO Predicted change in Energy=-5.179615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183497 5.356086 7.718629 2 9 0 -0.349464 7.443282 1.437061 3 9 0 2.945143 10.159378 4.811395 4 8 0 2.700222 5.930935 5.035379 5 1 0 1.752822 5.741679 4.987207 6 7 0 5.196580 6.060904 1.657348 7 7 0 4.920213 8.130182 2.527926 8 7 0 4.746035 7.186253 3.480860 9 7 0 1.870134 7.728147 8.746914 10 7 0 -0.082048 9.145015 15.957524 11 6 0 5.186996 7.405135 1.456407 12 6 0 4.910785 5.962291 2.943547 13 6 0 4.396757 7.547455 4.832441 14 6 0 2.891524 7.322059 5.128789 15 6 0 2.003074 8.107031 4.109033 16 6 0 1.183929 7.408640 3.215688 17 6 0 0.434143 8.127300 2.295862 18 6 0 0.427331 9.523060 2.276405 19 6 0 1.265347 10.212883 3.137864 20 6 0 2.043148 9.498556 4.010810 21 6 0 2.539202 7.845279 6.466418 22 6 0 2.188357 7.123717 7.590576 23 6 0 1.759790 5.502997 9.341045 24 6 0 1.636148 6.849810 9.727459 25 6 0 1.270532 7.318323 11.073112 26 6 0 1.112771 6.427174 12.143443 27 6 0 0.764826 6.891151 13.402545 28 6 0 0.570187 8.263840 13.607875 29 6 0 0.728089 9.164327 12.544420 30 6 0 1.075691 8.690022 11.290199 31 6 0 0.210778 8.746541 14.905189 32 1 0 5.389838 7.864023 0.497830 33 1 0 4.814739 5.053625 3.519965 34 1 0 1.152868 6.326172 3.179786 35 1 0 -0.277268 10.024362 1.612383 36 1 0 2.550345 8.923186 6.592054 37 1 0 1.609996 4.619886 9.947602 38 1 0 1.265799 5.362078 12.007415 39 1 0 0.645181 6.197025 14.227046 40 1 0 0.577286 10.226092 12.706317 41 1 0 1.199315 9.378496 10.461856 42 1 0 4.651021 8.596364 4.969216 43 1 0 4.973341 6.935237 5.530156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087339 0.000000 3 F 5.666015 5.442219 0.000000 4 O 2.792362 4.953349 4.241449 0.000000 5 H 2.791922 4.463025 4.579149 0.967318 0.000000 6 N 6.805480 5.719974 5.640432 4.202355 4.800972 7 N 6.490656 5.425063 3.637687 4.006541 4.667480 8 N 5.279658 5.496116 3.721962 2.859668 3.648999 9 N 2.604274 7.644718 4.749194 4.206485 4.253847 10 N 9.347089 14.622286 11.594353 11.720264 11.631737 11 C 7.241204 5.536626 4.885458 4.600691 5.198768 12 C 5.532358 5.668603 4.996813 3.043573 3.768016 13 C 4.246257 5.836615 2.988271 2.352139 3.205491 14 C 3.327706 4.914016 2.855519 1.407320 1.953020 15 C 4.541964 3.621385 2.364939 2.465670 2.535489 16 C 5.048623 2.348618 3.635205 2.791780 2.498135 17 C 6.336108 1.348873 4.094188 4.179005 3.830593 18 C 7.075704 2.373475 3.629112 5.067675 4.837790 19 C 6.739057 3.629192 2.371768 4.898419 4.863061 20 C 5.561266 4.070986 1.375215 3.769537 3.892527 21 C 2.809029 5.813813 2.873838 2.395520 2.689162 22 C 1.772271 6.663963 4.184711 2.865968 2.979472 23 C 1.683255 8.407534 6.603383 4.427901 4.360381 24 C 2.562461 8.545499 6.069135 4.898184 4.869451 25 C 3.992047 9.772077 7.077077 6.357915 6.305288 26 C 4.676822 10.853443 8.428871 7.300057 7.217429 27 C 6.056068 12.029933 9.446849 8.641600 8.550751 28 C 6.763212 12.233061 9.306532 9.136038 9.059572 29 C 6.317371 11.291437 8.105871 8.410104 8.359191 30 C 5.009839 10.033432 6.901359 7.026695 6.991348 31 C 8.187396 13.542630 10.552608 10.561161 10.477283 32 H 8.289168 5.830847 5.463701 5.617848 6.155220 33 H 4.964242 6.059533 5.588550 2.745421 3.464326 34 H 4.754404 2.557738 4.535181 2.448212 1.992071 35 H 8.070589 2.588034 4.542669 6.110523 5.818254 36 H 3.758717 6.096963 2.203357 3.376280 3.651515 37 H 2.416447 9.178255 7.671324 5.199748 5.087666 38 H 4.385874 10.893707 8.810050 7.140760 7.047312 39 H 6.740407 12.888995 10.471130 9.422353 9.317126 40 H 7.153594 11.644700 8.242633 9.044254 9.004250 41 H 4.967262 9.358990 5.965350 6.601898 6.595801 42 H 4.913995 6.229812 2.319038 3.303712 4.068059 43 H 3.881541 6.733779 3.876246 2.533871 3.477228 6 7 8 9 10 6 N 0.000000 7 N 2.261901 0.000000 8 N 2.189658 1.352562 0.000000 9 N 8.006678 6.938330 6.024598 0.000000 10 N 15.552193 14.366858 13.520883 7.603382 0.000000 11 C 1.359201 1.320992 2.083451 8.016072 15.526507 12 C 1.321254 2.207392 1.346822 6.785490 14.297612 13 C 3.595938 2.434002 1.441955 4.662571 12.098734 14 C 4.353700 3.396046 2.484617 3.781399 11.376590 15 C 4.516179 3.318152 2.960788 4.655231 12.075260 16 C 4.510674 3.866970 3.578878 5.582780 12.921768 17 C 5.230535 4.492069 4.569705 6.620987 13.709238 18 C 5.925832 4.710558 5.055945 6.868106 13.695817 19 C 5.906390 4.250613 4.625291 6.164506 12.934431 20 C 5.224975 3.514099 3.596274 5.059147 12.139416 21 C 5.776920 4.611084 3.770674 2.379503 9.931836 22 C 6.736630 5.840072 4.841011 1.343026 8.902033 23 C 8.435757 7.956693 6.789166 2.305744 7.773960 24 C 8.855831 8.016091 6.986028 1.337046 6.858125 25 C 10.278695 9.327352 8.350979 2.436940 5.387370 26 C 11.259211 10.481174 9.424285 3.715176 4.833370 27 C 12.580915 11.707253 10.694715 4.857691 3.510700 28 C 13.002751 11.904027 11.007058 5.060214 2.592823 29 C 12.170744 10.907498 10.109638 4.217574 3.507987 30 C 10.802121 9.584947 8.758911 2.832780 4.830248 31 C 14.407504 13.257274 12.390252 6.458710 1.162729 32 H 2.152457 2.100638 3.126072 8.969625 16.449457 33 H 2.151686 3.234264 2.134092 6.568468 13.978944 34 H 4.328948 4.227560 3.706917 5.785579 13.143116 35 H 6.758256 5.607133 6.064622 7.796504 14.373394 36 H 6.288604 4.770981 4.185393 2.556214 9.730916 37 H 9.147045 8.850498 7.631496 3.342246 7.710964 38 H 11.093389 10.529855 9.388386 4.073618 5.632998 39 H 13.369034 12.604856 11.544526 5.820368 3.494863 40 H 12.679369 11.262926 10.570153 4.856754 3.489097 41 H 10.222715 8.851588 8.131387 2.472787 5.647900 42 H 4.206503 2.499937 2.052472 4.770549 11.976890 43 H 3.976548 3.231733 2.077086 4.539398 11.797037 11 12 13 14 15 11 C 0.000000 12 C 2.090377 0.000000 13 C 3.470208 2.518907 0.000000 14 C 4.331568 3.271340 1.550598 0.000000 15 C 4.203147 3.796452 2.562453 1.563786 0.000000 16 C 4.372600 4.006925 3.599365 2.565801 1.398861 17 C 4.880146 5.014687 4.740545 3.835702 2.397821 18 C 5.273747 5.764157 5.117878 4.364945 2.801183 19 C 5.107844 5.603080 4.447677 3.868474 2.433520 20 C 4.559733 4.676276 3.165651 2.589740 1.395563 21 C 5.683727 4.645500 2.491805 1.478898 2.431710 22 C 6.833671 5.509574 3.558637 2.567914 3.622483 23 C 8.805191 7.146167 5.609003 4.725771 5.849285 24 C 9.018160 7.585012 5.662938 4.790277 5.769051 25 C 10.383990 9.010000 6.983678 6.161380 7.046778 26 C 11.479044 9.963890 8.092610 7.291787 8.256289 27 C 12.748725 11.289039 9.331041 8.553570 9.454152 28 C 13.027297 11.741627 9.600213 8.841406 9.607589 29 C 12.079762 10.951016 8.691837 7.941410 8.596466 30 C 10.735792 9.582018 7.351026 6.567461 7.264232 31 C 14.402495 13.150018 10.973626 10.236872 10.962586 32 H 1.081940 3.134902 4.458170 5.289715 4.956815 33 H 3.150626 1.080350 2.848946 3.381252 4.192344 34 H 4.517564 3.782877 3.840003 2.795233 2.181240 35 H 6.061588 6.722225 6.192766 5.450577 3.887078 36 H 5.969194 5.258343 2.897949 2.195712 2.670395 37 H 9.625640 7.858375 6.519323 5.671421 6.812018 38 H 11.440002 9.787741 8.127670 7.334848 8.394211 39 H 13.607970 12.065149 10.205713 9.438752 10.385865 40 H 12.480693 11.500908 9.152124 8.438485 8.968645 41 H 10.044594 9.053752 6.728050 5.961049 6.528477 42 H 3.747815 3.333039 1.087919 2.178336 2.826833 43 H 4.106322 2.764250 1.092733 2.155154 3.495022 16 17 18 19 20 16 C 0.000000 17 C 1.387346 0.000000 18 C 2.434227 1.395912 0.000000 19 C 2.806503 2.397816 1.385726 0.000000 20 C 2.395459 2.722185 2.370575 1.370136 0.000000 21 C 3.548896 4.680208 4.983087 4.278730 3.001567 22 C 4.497745 5.667314 6.090851 5.497412 4.298334 23 C 6.440737 7.634063 8.236837 7.804291 6.667548 24 C 6.551333 7.635799 8.007853 7.407464 6.313603 25 C 7.858421 8.854045 9.107904 8.446696 7.431451 26 C 8.981824 10.016278 10.364013 9.770124 8.742923 27 C 10.208600 11.180153 11.438175 10.800375 9.830430 28 C 10.445363 11.313655 11.402116 10.672542 9.787635 29 C 9.503446 10.305085 10.278681 9.480054 8.640810 30 C 8.176270 9.034730 9.075395 8.295520 7.387774 31 C 11.805992 12.626499 12.654488 11.905134 11.072967 32 H 5.028300 5.278366 5.526500 5.431238 5.119869 33 H 4.338371 5.489584 6.385267 6.273924 5.261184 34 H 1.083509 2.131185 3.400381 3.888564 3.398120 35 H 3.398188 2.138245 1.090270 2.177681 3.378351 36 H 3.944717 4.854793 4.846840 3.904609 2.692791 37 H 7.299134 8.499042 9.180799 8.818897 7.696398 38 H 9.027158 10.131750 10.616466 10.109364 9.036615 39 H 11.090910 12.088162 12.406764 11.810237 10.827091 40 H 9.918574 10.620876 10.454655 9.593170 8.848159 41 H 7.509163 8.296652 8.223045 7.371664 6.507109 42 H 4.062791 5.014868 5.094070 4.174897 2.921214 43 H 4.465481 5.699648 6.160351 5.496839 4.179120 21 22 23 24 25 21 C 0.000000 22 C 1.381114 0.000000 23 C 3.789096 2.423746 0.000000 24 C 3.527160 2.224012 1.406594 0.000000 25 C 4.807166 3.606706 2.556333 1.471041 0.000000 26 C 6.022818 4.729762 3.020955 2.507892 1.401657 27 C 7.222786 5.988281 4.405985 3.777190 2.421667 28 C 7.419746 6.334528 5.219506 4.265370 2.794550 29 C 6.477819 5.553111 4.973063 3.757237 2.422132 30 C 5.111196 4.168758 3.797937 2.478437 1.402373 31 C 8.800380 7.749060 6.624176 5.695450 4.224653 32 H 6.614418 7.816942 9.846530 10.015232 11.362353 33 H 4.653277 5.268116 6.589357 7.201577 8.645247 34 H 3.877055 4.600368 6.245566 6.586333 7.956306 35 H 6.020179 7.087442 9.182841 8.921513 9.961111 36 H 1.085261 2.089538 4.458657 3.868515 4.928833 37 H 4.835828 3.487011 1.081774 2.240917 2.943395 38 H 6.204070 4.843857 2.715403 2.747490 2.167911 39 H 8.156679 6.876255 5.059351 4.653432 3.405242 40 H 6.960871 6.196054 5.918699 4.625372 3.406328 41 H 4.484370 3.782390 4.073062 2.669159 2.150121 42 H 2.695463 3.886507 6.086134 5.897524 7.093564 43 H 2.762209 3.469437 5.186627 5.362976 6.676969 26 27 28 29 30 26 C 0.000000 27 C 1.386246 0.000000 28 C 2.410871 1.401542 0.000000 29 C 2.792986 2.430033 1.402407 0.000000 30 C 2.418653 2.791878 2.410143 1.385230 0.000000 31 C 3.717566 2.450996 1.430104 2.452628 3.717448 32 H 12.489121 13.742958 13.973624 12.982413 11.652012 33 H 9.484492 10.837144 11.405597 10.725641 9.358441 34 H 8.964316 10.245711 10.622576 9.794485 8.448227 35 H 11.214954 12.243811 12.153578 11.011805 9.862611 36 H 6.254168 7.328031 7.319666 6.229722 4.929659 37 H 2.887082 4.220141 5.268511 5.307841 4.319035 38 H 1.084597 2.129654 3.386085 3.877448 3.409656 39 H 2.147792 1.084402 2.158871 3.412182 3.876267 40 H 3.877544 3.411999 2.159465 1.084572 2.147861 41 H 3.397870 3.875992 3.396424 2.145925 1.084173 42 H 8.288192 9.440938 9.559823 8.549603 7.262685 43 H 7.674484 8.926817 9.295295 8.496524 7.172799 31 32 33 34 35 31 C 0.000000 32 H 15.335367 0.000000 33 H 12.824095 4.166818 0.000000 34 H 12.009613 5.244978 3.891581 0.000000 35 H 13.362998 6.166472 7.367199 4.263642 0.000000 36 H 8.637881 6.806182 5.434953 4.510099 5.831390 37 H 6.600361 10.682221 7.195348 6.994549 10.111677 38 H 4.578728 12.479502 9.204723 8.880837 11.496723 39 H 2.673690 14.621287 11.547041 11.059674 13.214732 40 H 2.675526 13.333686 11.362196 10.309969 11.128627 41 H 4.595626 10.914941 8.942351 7.896036 8.995033 42 H 10.884019 4.590802 3.831205 4.537941 6.131519 43 H 10.670243 5.134239 2.757986 4.526722 7.242964 36 37 38 39 40 36 H 0.000000 37 H 5.537360 0.000000 38 H 6.607396 2.216337 0.000000 39 H 8.327947 4.661746 2.451339 0.000000 40 H 6.555512 6.332973 4.961970 4.307042 0.000000 41 H 4.124071 4.803903 4.304043 4.960391 2.478497 42 H 2.674557 7.060067 8.453200 10.368752 8.894609 43 H 3.309150 6.015545 7.627292 9.742373 9.036167 41 42 43 41 H 0.000000 42 H 6.534149 0.000000 43 H 6.673414 1.782663 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3146923 0.0583793 0.0551801 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6382355293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.004071 -0.002945 0.002941 Rot= 1.000000 0.000101 -0.000009 -0.000170 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2711 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 1724. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54731916 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 0.000004446 -0.000121610 0.000146289 2 9 0.000056242 -0.000017106 0.000103675 3 9 -0.000140115 0.000144607 -0.000213781 4 8 -0.000268934 -0.000365305 0.000061160 5 1 0.000221873 -0.000011630 -0.000154782 6 7 -0.000118566 -0.000495186 -0.000028970 7 7 -0.000260755 0.000509818 0.000081372 8 7 0.000136783 0.000021351 -0.000388989 9 7 0.000007860 0.000030904 -0.000339608 10 7 -0.000014176 -0.000152358 0.000192808 11 6 0.000101795 -0.000160945 0.000787947 12 6 0.000041765 0.000003184 -0.000420180 13 6 0.000129349 -0.000036285 0.000032399 14 6 0.000201866 0.000528619 -0.000139828 15 6 -0.000213807 -0.000516015 -0.000213739 16 6 0.000091984 0.000164661 0.000010612 17 6 -0.000040959 -0.000342902 -0.000146863 18 6 0.000071222 0.000486390 0.000043281 19 6 0.000135856 -0.000332454 0.000102147 20 6 -0.000144501 0.000614494 0.000108286 21 6 -0.000016623 0.000017205 0.000076644 22 6 -0.000023721 0.000178839 0.000129370 23 6 -0.000007914 0.000135947 0.000057760 24 6 0.000031188 -0.000315647 0.000072060 25 6 0.000004655 -0.000008766 0.000057727 26 6 -0.000005157 -0.000140873 0.000058890 27 6 0.000013818 -0.000136842 0.000031124 28 6 -0.000002561 -0.000200288 0.000148930 29 6 0.000001566 0.000176364 -0.000066700 30 6 -0.000029610 0.000141716 0.000106675 31 6 0.000039771 0.000323213 -0.000410967 32 1 -0.000040503 -0.000031087 0.000103289 33 1 0.000031451 0.000056207 -0.000043981 34 1 -0.000014277 0.000001161 0.000040410 35 1 -0.000002271 -0.000026156 0.000044930 36 1 0.000033758 -0.000065455 0.000015848 37 1 0.000000486 0.000018855 -0.000027625 38 1 -0.000022853 0.000068633 0.000032619 39 1 0.000014247 -0.000005828 -0.000054498 40 1 0.000016198 -0.000020724 -0.000033372 41 1 -0.000016566 -0.000001401 0.000059534 42 1 -0.000001073 -0.000158238 0.000061643 43 1 -0.000003240 0.000040932 -0.000083543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787947 RMS 0.000188870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593086 RMS 0.000137320 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= -4.37D-05 DEPred=-5.18D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 2.2875D-01 1.2016D-01 Trust test= 8.43D-01 RLast= 4.01D-02 DXMaxT set to 1.36D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00825 0.01084 0.01141 0.01180 Eigenvalues --- 0.01295 0.01448 0.01555 0.01641 0.01689 Eigenvalues --- 0.01707 0.01785 0.01821 0.01960 0.02029 Eigenvalues --- 0.02066 0.02067 0.02097 0.02122 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02204 0.02206 0.02247 0.02279 0.02315 Eigenvalues --- 0.02346 0.02445 0.02473 0.02510 0.02620 Eigenvalues --- 0.03277 0.04469 0.05480 0.06746 0.07260 Eigenvalues --- 0.07871 0.08425 0.09393 0.11924 0.12871 Eigenvalues --- 0.15739 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16041 Eigenvalues --- 0.16175 0.17279 0.19284 0.22027 0.22134 Eigenvalues --- 0.22858 0.22998 0.23467 0.23518 0.23614 Eigenvalues --- 0.23743 0.24000 0.24420 0.24869 0.24975 Eigenvalues --- 0.24995 0.24999 0.25203 0.25424 0.25835 Eigenvalues --- 0.26645 0.27508 0.28171 0.31573 0.32138 Eigenvalues --- 0.34265 0.34350 0.34945 0.35087 0.35180 Eigenvalues --- 0.35323 0.35363 0.35392 0.35439 0.35529 Eigenvalues --- 0.35564 0.35781 0.35795 0.35882 0.36924 Eigenvalues --- 0.39602 0.41006 0.41586 0.42338 0.42484 Eigenvalues --- 0.43235 0.43571 0.44279 0.45375 0.45430 Eigenvalues --- 0.46557 0.46622 0.46651 0.47142 0.47968 Eigenvalues --- 0.48722 0.49816 0.51395 0.51772 0.52352 Eigenvalues --- 0.53625 0.53981 0.54134 0.55778 0.56658 Eigenvalues --- 0.59471 0.64053 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.79037440D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94202 -0.02821 0.15136 -0.06517 Iteration 1 RMS(Cart)= 0.00578849 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34911 0.00014 0.00002 0.00059 0.00061 3.34972 R2 3.18089 -0.00001 0.00008 0.00033 0.00041 3.18130 R3 2.54900 -0.00009 0.00001 -0.00039 -0.00037 2.54863 R4 2.59878 -0.00015 -0.00008 -0.00045 -0.00053 2.59825 R5 1.82797 -0.00021 0.00004 -0.00020 -0.00016 1.82781 R6 2.65945 0.00039 -0.00006 0.00096 0.00090 2.66035 R7 2.56852 0.00016 -0.00001 0.00020 0.00019 2.56870 R8 2.49681 -0.00048 -0.00002 -0.00047 -0.00050 2.49631 R9 2.55597 -0.00032 -0.00004 -0.00017 -0.00021 2.55576 R10 2.49631 -0.00009 0.00000 -0.00013 -0.00013 2.49619 R11 2.54513 0.00019 0.00002 0.00025 0.00027 2.54539 R12 2.72490 -0.00009 0.00002 -0.00029 -0.00027 2.72463 R13 2.53795 -0.00013 0.00004 -0.00038 -0.00034 2.53761 R14 2.52665 0.00024 0.00008 0.00030 0.00038 2.52703 R15 2.19724 0.00013 -0.00001 0.00006 0.00005 2.19729 R16 2.04457 -0.00011 -0.00000 -0.00016 -0.00016 2.04441 R17 2.04157 -0.00007 -0.00000 -0.00010 -0.00010 2.04147 R18 2.93020 -0.00003 -0.00005 -0.00015 -0.00020 2.93000 R19 2.05587 -0.00014 0.00005 -0.00027 -0.00022 2.05565 R20 2.06497 -0.00008 0.00004 -0.00017 -0.00012 2.06484 R21 2.95513 0.00028 -0.00017 0.00090 0.00074 2.95586 R22 2.79471 0.00020 0.00004 0.00034 0.00038 2.79509 R23 2.64346 -0.00013 0.00003 -0.00024 -0.00022 2.64325 R24 2.63723 0.00059 -0.00024 0.00115 0.00091 2.63815 R25 2.62170 -0.00005 0.00001 -0.00004 -0.00003 2.62168 R26 2.04753 -0.00000 -0.00001 0.00005 0.00004 2.04757 R27 2.63789 0.00028 -0.00006 0.00065 0.00059 2.63848 R28 2.61864 -0.00015 0.00002 -0.00065 -0.00063 2.61801 R29 2.06031 -0.00004 0.00000 -0.00011 -0.00011 2.06021 R30 2.58918 -0.00029 0.00006 -0.00067 -0.00062 2.58857 R31 2.60993 0.00014 0.00018 0.00004 0.00022 2.61015 R32 2.05085 -0.00006 0.00004 -0.00017 -0.00014 2.05071 R33 2.65808 -0.00017 -0.00005 -0.00046 -0.00051 2.65757 R34 2.04426 -0.00003 0.00001 -0.00008 -0.00007 2.04419 R35 2.77986 0.00013 -0.00001 0.00025 0.00024 2.78011 R36 2.64875 0.00008 -0.00001 0.00013 0.00012 2.64887 R37 2.65010 0.00015 -0.00007 0.00034 0.00027 2.65037 R38 2.61963 -0.00007 0.00005 -0.00022 -0.00017 2.61946 R39 2.04959 -0.00008 0.00001 -0.00011 -0.00010 2.04949 R40 2.64853 0.00011 -0.00005 0.00025 0.00020 2.64873 R41 2.04922 -0.00004 0.00001 -0.00005 -0.00005 2.04918 R42 2.65017 0.00007 -0.00002 0.00012 0.00010 2.65027 R43 2.70251 -0.00015 0.00003 -0.00028 -0.00025 2.70226 R44 2.61771 -0.00013 0.00006 -0.00028 -0.00022 2.61748 R45 2.04954 -0.00003 -0.00000 -0.00001 -0.00002 2.04953 R46 2.04879 -0.00005 0.00002 -0.00010 -0.00009 2.04870 A1 1.55408 0.00005 0.00017 -0.00027 -0.00010 1.55398 A2 1.90693 0.00012 -0.00010 0.00035 0.00026 1.90719 A3 1.78872 -0.00042 -0.00011 -0.00066 -0.00077 1.78795 A4 1.78692 -0.00055 -0.00012 -0.00091 -0.00103 1.78589 A5 1.91494 0.00030 0.00005 0.00045 0.00050 1.91544 A6 2.11386 -0.00027 -0.00007 -0.00059 -0.00066 2.11320 A7 2.25392 -0.00003 0.00001 0.00012 0.00013 2.25405 A8 1.95761 0.00008 0.00023 -0.00014 0.00008 1.95770 A9 2.00901 0.00058 0.00015 0.00099 0.00114 2.01015 A10 2.15211 -0.00027 -0.00008 -0.00042 -0.00050 2.15161 A11 2.12202 -0.00031 -0.00006 -0.00056 -0.00062 2.12140 A12 1.92516 0.00009 0.00003 0.00013 0.00016 1.92532 A13 2.21604 -0.00006 -0.00005 -0.00003 -0.00009 2.21596 A14 2.14198 -0.00003 0.00002 -0.00009 -0.00007 2.14191 A15 1.95829 -0.00016 0.00007 -0.00048 -0.00041 1.95788 A16 1.87837 0.00007 -0.00026 0.00067 0.00041 1.87878 A17 1.90745 0.00002 0.00023 -0.00026 -0.00003 1.90742 A18 1.92090 0.00005 -0.00019 0.00033 0.00014 1.92105 A19 1.88467 0.00007 0.00015 -0.00009 0.00006 1.88473 A20 1.91408 -0.00005 0.00000 -0.00018 -0.00018 1.91390 A21 1.83688 -0.00016 0.00025 -0.00127 -0.00102 1.83586 A22 1.95593 -0.00010 -0.00010 -0.00083 -0.00093 1.95499 A23 1.95775 0.00012 0.00079 -0.00072 0.00007 1.95782 A24 1.93256 0.00023 -0.00049 0.00139 0.00090 1.93346 A25 1.93125 -0.00005 -0.00021 0.00064 0.00043 1.93168 A26 1.85134 -0.00003 -0.00026 0.00084 0.00058 1.85191 A27 2.09270 -0.00027 0.00020 -0.00094 -0.00074 2.09196 A28 2.12951 0.00038 -0.00034 0.00115 0.00081 2.13032 A29 2.05972 -0.00011 0.00013 -0.00018 -0.00004 2.05968 A30 2.07290 0.00013 -0.00002 0.00054 0.00052 2.07342 A31 2.13735 -0.00009 -0.00001 -0.00040 -0.00041 2.13694 A32 2.07151 -0.00004 0.00003 -0.00014 -0.00011 2.07140 A33 2.06395 -0.00007 0.00004 -0.00014 -0.00010 2.06385 A34 2.08902 0.00013 -0.00000 0.00033 0.00033 2.08935 A35 2.12920 -0.00006 -0.00006 -0.00018 -0.00024 2.12895 A36 2.07846 -0.00006 -0.00003 -0.00074 -0.00076 2.07769 A37 2.06166 0.00002 -0.00001 0.00040 0.00040 2.06206 A38 2.14190 0.00004 0.00003 0.00031 0.00034 2.14224 A39 2.07128 0.00020 0.00011 0.00150 0.00161 2.07289 A40 2.04541 0.00037 -0.00018 0.00150 0.00132 2.04673 A41 2.08601 -0.00028 0.00035 -0.00066 -0.00032 2.08569 A42 2.15123 -0.00010 -0.00016 -0.00091 -0.00107 2.15016 A43 2.22923 0.00036 0.00067 0.00019 0.00086 2.23009 A44 2.04166 -0.00017 -0.00037 0.00012 -0.00025 2.04140 A45 2.01229 -0.00019 -0.00030 -0.00030 -0.00060 2.01169 A46 1.96710 -0.00011 -0.00026 0.00016 -0.00011 1.96700 A47 2.19025 0.00025 0.00042 0.00004 0.00045 2.19070 A48 2.12453 -0.00014 -0.00014 -0.00026 -0.00040 2.12414 A49 1.95032 0.00001 -0.00008 0.00010 0.00002 1.95034 A50 2.09907 -0.00002 0.00005 -0.00008 -0.00003 2.09904 A51 2.23376 0.00000 0.00003 -0.00001 0.00001 2.23377 A52 1.99561 -0.00003 -0.00006 0.00016 0.00010 1.99571 A53 2.10033 0.00005 0.00001 -0.00009 -0.00008 2.10024 A54 2.18720 -0.00001 0.00005 -0.00007 -0.00002 2.18718 A55 2.12235 -0.00005 0.00006 -0.00018 -0.00012 2.12223 A56 2.08020 0.00003 -0.00002 0.00013 0.00011 2.08031 A57 2.08063 0.00002 -0.00004 0.00005 0.00001 2.08064 A58 2.10486 -0.00003 0.00003 -0.00005 -0.00001 2.10484 A59 2.10912 0.00004 -0.00004 0.00013 0.00009 2.10921 A60 2.06919 -0.00001 0.00001 -0.00008 -0.00007 2.06911 A61 2.08947 -0.00004 0.00001 -0.00010 -0.00008 2.08939 A62 2.09907 -0.00002 0.00004 -0.00013 -0.00009 2.09898 A63 2.09464 0.00006 -0.00005 0.00023 0.00018 2.09481 A64 2.09688 0.00009 -0.00005 0.00022 0.00017 2.09705 A65 2.09253 0.00004 -0.00002 -0.00002 -0.00004 2.09249 A66 2.09378 -0.00014 0.00007 -0.00020 -0.00013 2.09364 A67 2.08862 -0.00007 0.00005 -0.00018 -0.00014 2.08848 A68 2.09410 0.00007 -0.00005 0.00023 0.00018 2.09428 A69 2.10046 0.00000 0.00001 -0.00005 -0.00004 2.10042 A70 2.10591 0.00003 -0.00000 0.00005 0.00005 2.10596 A71 2.07947 0.00003 -0.00003 0.00008 0.00005 2.07952 A72 2.09781 -0.00005 0.00003 -0.00014 -0.00010 2.09771 A73 3.14718 -0.00046 0.00295 -0.00860 -0.00565 3.14153 A74 3.14103 0.00002 0.00018 0.00066 0.00084 3.14187 D1 -0.00641 -0.00000 -0.00106 0.00101 -0.00005 -0.00646 D2 3.08089 -0.00003 -0.00081 -0.00029 -0.00110 3.07979 D3 0.00123 -0.00001 0.00110 -0.00118 -0.00009 0.00114 D4 3.13490 -0.00000 0.00030 -0.00048 -0.00018 3.13472 D5 -2.89357 0.00003 0.00069 0.00333 0.00403 -2.88955 D6 -0.79187 0.00014 0.00020 0.00376 0.00396 -0.78791 D7 1.28849 0.00011 0.00035 0.00376 0.00411 1.29260 D8 0.00347 -0.00010 -0.00080 -0.00182 -0.00262 0.00084 D9 3.13558 0.00002 0.00019 0.00031 0.00050 3.13608 D10 -0.00484 0.00004 0.00025 0.00076 0.00101 -0.00384 D11 3.13793 0.00005 0.00023 0.00094 0.00117 3.13910 D12 -0.00245 -0.00008 -0.00077 -0.00145 -0.00223 -0.00468 D13 -3.11414 -0.00006 -0.00051 -0.00091 -0.00142 -3.11556 D14 -0.00067 0.00011 0.00099 0.00206 0.00305 0.00238 D15 -3.13296 -0.00001 0.00002 -0.00004 -0.00002 -3.13298 D16 0.00486 0.00003 0.00034 0.00044 0.00078 0.00564 D17 -3.13785 0.00002 0.00036 0.00027 0.00063 -3.13723 D18 3.11344 -0.00000 0.00005 -0.00018 -0.00013 3.11331 D19 -0.02927 -0.00001 0.00007 -0.00035 -0.00029 -0.02956 D20 1.78157 -0.00000 -0.00060 0.00048 -0.00012 1.78145 D21 -0.33414 -0.00001 -0.00024 -0.00009 -0.00032 -0.33446 D22 -2.41167 -0.00001 -0.00022 -0.00011 -0.00033 -2.41200 D23 -1.32372 0.00002 -0.00028 0.00114 0.00086 -1.32286 D24 2.84375 0.00001 0.00008 0.00058 0.00066 2.84441 D25 0.76622 0.00001 0.00010 0.00055 0.00065 0.76687 D26 0.01001 0.00001 0.00071 -0.00052 0.00018 0.01019 D27 -3.07962 0.00003 0.00045 0.00070 0.00116 -3.07846 D28 -0.00922 -0.00002 0.00014 -0.00040 -0.00026 -0.00948 D29 -3.14057 -0.00001 -0.00020 0.00005 -0.00015 -3.14072 D30 1.13601 -0.00004 0.00136 0.00334 0.00470 1.14071 D31 -0.98102 0.00006 0.00160 0.00435 0.00595 -0.97507 D32 -3.02868 -0.00001 0.00235 0.00206 0.00441 -3.02427 D33 -3.05609 -0.00002 0.00095 0.00410 0.00505 -3.05104 D34 1.11007 0.00008 0.00119 0.00511 0.00630 1.11637 D35 -0.93760 0.00001 0.00194 0.00282 0.00476 -0.93284 D36 -0.96717 -0.00001 0.00094 0.00402 0.00495 -0.96222 D37 -3.08420 0.00009 0.00117 0.00503 0.00620 -3.07800 D38 1.15132 0.00002 0.00193 0.00273 0.00466 1.15598 D39 -0.03820 0.00003 0.00173 -0.00661 -0.00487 -0.04307 D40 -3.12504 0.00001 0.00198 -0.00735 -0.00538 -3.13041 D41 2.00697 -0.00009 0.00166 -0.00782 -0.00615 2.00081 D42 -1.07987 -0.00011 0.00191 -0.00856 -0.00666 -1.08652 D43 -2.18011 -0.00004 0.00099 -0.00577 -0.00479 -2.18489 D44 1.01624 -0.00006 0.00123 -0.00652 -0.00529 1.01095 D45 0.11241 0.00002 0.00121 0.00112 0.00233 0.11474 D46 -3.02494 -0.00001 0.00128 -0.00030 0.00098 -3.02396 D47 -1.93306 0.00017 0.00053 0.00275 0.00328 -1.92978 D48 1.21277 0.00014 0.00060 0.00133 0.00193 1.21471 D49 2.25316 -0.00005 0.00139 0.00022 0.00161 2.25477 D50 -0.88419 -0.00009 0.00146 -0.00120 0.00026 -0.88393 D51 -3.11015 -0.00001 0.00017 -0.00048 -0.00030 -3.11045 D52 -0.02684 0.00000 0.00018 -0.00039 -0.00021 -0.02705 D53 -0.02115 0.00002 -0.00007 0.00028 0.00021 -0.02094 D54 3.06216 0.00004 -0.00006 0.00037 0.00030 3.06246 D55 0.04896 0.00005 -0.00011 0.00197 0.00187 0.05083 D56 -3.12811 -0.00001 0.00006 -0.00014 -0.00008 -3.12819 D57 -3.03887 0.00003 0.00013 0.00127 0.00140 -3.03747 D58 0.06725 -0.00003 0.00030 -0.00085 -0.00055 0.06670 D59 3.13862 0.00002 0.00029 -0.00000 0.00029 3.13890 D60 -0.05160 -0.00001 -0.00018 0.00010 -0.00008 -0.05168 D61 0.05308 0.00000 0.00028 -0.00007 0.00021 0.05329 D62 -3.13713 -0.00002 -0.00019 0.00003 -0.00016 -3.13729 D63 -3.10980 -0.00003 -0.00027 0.00007 -0.00020 -3.11000 D64 0.08232 -0.00000 -0.00009 0.00049 0.00040 0.08272 D65 0.08109 0.00000 0.00021 -0.00002 0.00018 0.08128 D66 -3.00998 0.00003 0.00039 0.00040 0.00079 -3.00919 D67 -0.03546 -0.00001 0.00001 -0.00049 -0.00047 -0.03594 D68 3.05317 -0.00003 -0.00018 -0.00093 -0.00111 3.05206 D69 3.06689 -0.00002 -0.00011 -0.00117 -0.00128 3.06561 D70 -0.03844 0.00002 -0.00027 0.00095 0.00068 -0.03776 D71 0.07641 0.00004 0.00037 0.00046 0.00083 0.07724 D72 -3.12406 0.00001 0.00063 -0.00092 -0.00029 -3.12436 D73 -3.06936 0.00007 0.00030 0.00187 0.00216 -3.06720 D74 0.01335 0.00004 0.00056 0.00048 0.00104 0.01439 D75 0.00424 0.00001 -0.00096 0.00118 0.00022 0.00446 D76 3.13500 0.00001 -0.00060 0.00071 0.00011 3.13510 D77 -3.12868 0.00001 -0.00009 0.00041 0.00032 -3.12836 D78 0.00207 0.00000 0.00027 -0.00007 0.00021 0.00228 D79 -3.06096 -0.00002 0.00043 -0.00138 -0.00095 -3.06191 D80 0.08017 -0.00002 0.00037 -0.00116 -0.00079 0.07938 D81 0.09207 -0.00001 0.00004 -0.00088 -0.00084 0.09124 D82 -3.04999 -0.00001 -0.00001 -0.00066 -0.00067 -3.05066 D83 -3.13904 0.00000 -0.00001 0.00016 0.00015 -3.13889 D84 0.00928 -0.00000 0.00001 0.00002 0.00003 0.00931 D85 0.00303 -0.00000 0.00005 -0.00006 -0.00001 0.00301 D86 -3.13184 -0.00001 0.00007 -0.00020 -0.00013 -3.13198 D87 3.13925 -0.00000 0.00000 -0.00011 -0.00011 3.13914 D88 -0.00098 -0.00000 0.00003 -0.00013 -0.00010 -0.00108 D89 -0.00280 0.00000 -0.00005 0.00010 0.00005 -0.00275 D90 3.14015 0.00000 -0.00003 0.00009 0.00006 3.14022 D91 -0.00107 0.00000 -0.00001 0.00001 0.00000 -0.00107 D92 -3.14050 -0.00000 -0.00000 -0.00007 -0.00008 -3.14057 D93 3.13395 0.00001 -0.00003 0.00015 0.00012 3.13407 D94 -0.00548 0.00000 -0.00002 0.00007 0.00004 -0.00544 D95 -0.00114 -0.00000 -0.00003 -0.00000 -0.00003 -0.00117 D96 3.14127 -0.00000 -0.00001 -0.00012 -0.00013 3.14114 D97 3.13829 0.00000 -0.00003 0.00008 0.00005 3.13834 D98 -0.00248 -0.00000 -0.00001 -0.00004 -0.00005 -0.00254 D99 0.00136 0.00000 0.00003 0.00005 0.00007 0.00143 D100 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14109 D101 -3.14105 0.00000 0.00001 0.00016 0.00017 -3.14088 D102 -0.00032 0.00000 -0.00000 0.00011 0.00011 -0.00021 D103 0.00063 -0.00000 0.00001 -0.00010 -0.00008 0.00054 D104 3.14084 -0.00000 -0.00001 -0.00008 -0.00009 3.14075 D105 -3.14010 -0.00000 0.00002 -0.00004 -0.00002 -3.14012 D106 0.00012 -0.00000 -0.00000 -0.00003 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000593 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.025150 0.000006 NO RMS Displacement 0.005789 0.000004 NO Predicted change in Energy=-8.920811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183416 5.353442 7.721910 2 9 0 -0.338089 7.440768 1.427315 3 9 0 2.937323 10.161012 4.817163 4 8 0 2.697045 5.928412 5.034330 5 1 0 1.749697 5.740635 4.981303 6 7 0 5.190023 6.068403 1.651696 7 7 0 4.921365 8.134765 2.533740 8 7 0 4.744262 7.186010 3.481167 9 7 0 1.868677 7.726595 8.747390 10 7 0 -0.079840 9.144276 15.959934 11 6 0 5.187275 7.414001 1.459201 12 6 0 4.903834 5.964192 2.937097 13 6 0 4.396401 7.541431 4.834494 14 6 0 2.890421 7.319631 5.129203 15 6 0 2.003549 8.105780 4.108383 16 6 0 1.189564 7.407324 3.210564 17 6 0 0.440475 8.125499 2.289815 18 6 0 0.429230 9.521585 2.273698 19 6 0 1.262426 10.210922 3.139667 20 6 0 2.039577 9.498164 4.013962 21 6 0 2.537546 7.842362 6.467098 22 6 0 2.186792 7.121245 7.591715 23 6 0 1.760414 5.502147 9.344572 24 6 0 1.636066 6.849098 9.729287 25 6 0 1.270928 7.319061 11.074706 26 6 0 1.113557 6.428855 12.145964 27 6 0 0.765940 6.893961 13.404642 28 6 0 0.571222 8.266948 13.608624 29 6 0 0.728745 9.166572 12.544312 30 6 0 1.075969 8.691083 11.290564 31 6 0 0.212002 8.750846 14.905399 32 1 0 5.391991 7.877332 0.503260 33 1 0 4.804045 5.052888 3.508595 34 1 0 1.162087 6.324826 3.172154 35 1 0 -0.275072 10.022586 1.609226 36 1 0 2.549380 8.920144 6.593103 37 1 0 1.611478 4.619712 9.952262 38 1 0 1.266523 5.363672 12.010963 39 1 0 0.646554 6.200539 14.229740 40 1 0 0.577903 10.228484 12.705147 41 1 0 1.199212 9.378791 10.461588 42 1 0 4.654390 8.588530 4.977124 43 1 0 4.970698 6.923469 5.528920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094847 0.000000 3 F 5.667333 5.442346 0.000000 4 O 2.795978 4.950740 4.244973 0.000000 5 H 2.801599 4.458715 4.580080 0.967234 0.000000 6 N 6.811634 5.700330 5.643075 4.204372 4.798912 7 N 6.492244 5.419195 3.640896 4.008559 4.667109 8 N 5.282058 5.487577 3.728345 2.860937 3.647867 9 N 2.604328 7.650818 4.745005 4.207905 4.259296 10 N 9.346539 14.634400 11.588717 11.722700 11.638828 11 C 7.245040 5.525521 4.887153 4.603234 5.198298 12 C 5.537881 5.651326 5.001512 3.044599 3.765281 13 C 4.245206 5.833901 2.998568 2.351505 3.204600 14 C 3.329848 4.913444 2.858848 1.407795 1.953549 15 C 4.545910 3.621276 2.366069 2.465613 2.533839 16 C 5.055533 2.348366 3.635742 2.790305 2.495419 17 C 6.342696 1.348676 4.094515 4.177519 3.826976 18 C 7.080508 2.373803 3.628859 5.067047 4.834288 19 C 6.740941 3.628713 2.371025 4.897731 4.859272 20 C 5.563118 4.071477 1.374935 3.770483 3.890861 21 C 2.809748 5.816354 2.873717 2.396136 2.691755 22 C 1.772594 6.669104 4.183493 2.867651 2.985194 23 C 1.683471 8.416943 6.602088 4.431385 4.369795 24 C 2.562448 8.553953 6.065559 4.900609 4.876982 25 C 3.992184 9.781406 7.071803 6.360334 6.312702 26 C 4.676897 10.863733 8.424158 7.302959 7.225696 27 C 6.056061 12.040526 9.441045 8.644280 8.558655 28 C 6.763216 12.243110 9.299231 9.138184 9.066517 29 C 6.317561 11.300626 8.097873 8.411879 8.365314 30 C 5.010147 10.042237 6.894218 7.028563 6.997558 31 C 8.187267 13.552774 10.544593 10.563124 10.483967 32 H 8.293002 5.820505 5.463548 5.620642 6.155051 33 H 4.970921 6.039474 5.593741 2.744787 3.459900 34 H 4.763085 2.557405 4.535840 2.445596 1.989871 35 H 8.075270 2.588985 4.541972 6.109589 5.814267 36 H 3.758922 6.100115 2.200958 3.376690 3.653309 37 H 2.416597 9.188792 7.670274 5.203576 5.097647 38 H 4.385974 10.904253 8.806634 7.144140 7.056322 39 H 6.740280 12.899992 10.465638 9.425186 9.325343 40 H 7.153765 11.653321 8.233571 9.045596 9.009531 41 H 4.967688 9.366820 5.957552 6.603313 6.600964 42 H 4.909721 6.232444 2.333797 3.303134 4.067894 43 H 3.878548 6.728595 3.888817 2.530662 3.474741 6 7 8 9 10 6 N 0.000000 7 N 2.262748 0.000000 8 N 2.189683 1.352449 0.000000 9 N 8.008109 6.935052 6.024477 0.000000 10 N 15.555003 14.362933 13.521331 7.604429 0.000000 11 C 1.359300 1.320925 2.082448 8.014269 15.524420 12 C 1.320992 2.207802 1.346965 6.788059 14.301896 13 C 3.595810 2.433331 1.441813 4.662020 12.098813 14 C 4.352792 3.394938 2.484070 3.781647 11.377896 15 C 4.509970 3.315719 2.958189 4.656431 12.078007 16 C 4.497382 3.861813 3.571845 5.587447 12.929610 17 C 5.215079 4.487535 4.563391 6.625644 13.717900 18 C 5.914094 4.708521 5.052959 6.870421 13.700897 19 C 5.899198 4.250343 4.624921 6.163276 12.934398 20 C 5.221960 3.514913 3.597950 5.056975 12.137686 21 C 5.776734 4.608622 3.770435 2.379184 9.932755 22 C 6.738820 5.838512 4.841637 1.342844 8.902661 23 C 8.441754 7.956741 6.791043 2.305757 7.772686 24 C 8.859321 8.013865 6.986659 1.337248 6.858071 25 C 10.281856 9.324117 8.351262 2.437168 5.387155 26 C 11.263976 10.478758 9.425180 3.715460 4.831571 27 C 12.585142 11.704002 10.695219 4.857912 3.508387 28 C 13.005194 11.899340 11.006729 5.060333 2.592729 29 C 12.171718 10.902029 10.108788 4.217771 3.510098 30 C 10.803317 9.580111 8.758327 2.833083 4.831594 31 C 14.409609 13.252004 12.389640 6.458695 1.162757 32 H 2.152190 2.100145 3.124966 8.966724 16.445512 33 H 2.151354 3.234513 2.134136 6.573436 13.986695 34 H 4.312982 4.220856 3.697175 5.792019 13.153669 35 H 6.745712 5.605494 6.061686 7.798758 14.378887 36 H 6.286726 4.766714 4.184360 2.555165 9.731421 37 H 9.154457 8.851294 7.633825 3.342243 7.708720 38 H 11.099770 10.528750 9.390048 4.073930 5.630278 39 H 13.374145 12.602050 11.545311 5.820533 3.490961 40 H 12.678986 11.256413 10.568680 4.856891 3.493104 41 H 10.222496 8.846061 8.130310 2.473138 5.650025 42 H 4.206710 2.499460 2.052566 4.766344 11.972632 43 H 3.976443 3.231218 2.076895 4.541596 11.800254 11 12 13 14 15 11 C 0.000000 12 C 2.089608 0.000000 13 C 3.469052 2.518985 0.000000 14 C 4.330515 3.270532 1.550491 0.000000 15 C 4.199147 3.790774 2.563487 1.564176 0.000000 16 C 4.364517 3.994148 3.597073 2.565498 1.398746 17 C 4.871166 5.001180 4.739818 3.835855 2.398078 18 C 5.267286 5.754757 5.120266 4.365773 2.801616 19 C 5.104035 5.597822 4.452012 3.868874 2.432960 20 C 4.558348 4.674673 3.171229 2.591081 1.396047 21 C 5.681865 4.646262 2.492247 1.479098 2.432710 22 C 6.833471 5.512400 3.558257 2.568738 3.624429 23 C 8.807817 7.151945 5.607844 4.727526 5.852836 24 C 9.018012 7.589151 5.661959 4.791198 5.771383 25 C 10.382906 9.014120 6.982713 6.162123 7.048781 26 C 11.479225 9.969220 8.091507 7.292850 8.258745 27 C 12.748028 11.294075 9.329893 8.554385 9.456248 28 C 13.024744 11.745455 9.599153 8.841758 9.608961 29 C 12.075996 10.953775 8.691034 7.941528 8.597401 30 C 10.732636 9.584826 7.350361 6.567761 7.265446 31 C 14.399332 13.153668 10.972466 10.237007 10.963636 32 H 1.081854 3.134002 4.456862 5.288500 4.952842 33 H 3.149879 1.080297 2.849040 3.380303 4.186009 34 H 4.508064 3.766428 3.834617 2.794068 2.180913 35 H 6.055118 6.712293 6.195252 5.451289 3.887422 36 H 5.965225 5.258087 2.899144 2.195666 2.671133 37 H 9.629458 7.865098 6.517959 5.673372 6.815960 38 H 11.441846 9.794166 8.126529 7.336310 8.397210 39 H 13.607987 12.070795 10.204411 9.439655 10.388130 40 H 12.475533 11.502724 9.151413 8.438251 8.968985 41 H 10.040320 9.055477 6.727711 5.961095 6.529221 42 H 3.746901 3.333329 1.087804 2.178260 2.831028 43 H 4.104892 2.764458 1.092668 2.155057 3.495677 16 17 18 19 20 16 C 0.000000 17 C 1.387332 0.000000 18 C 2.434323 1.396224 0.000000 19 C 2.805441 2.397257 1.385390 0.000000 20 C 2.395743 2.722870 2.371136 1.369810 0.000000 21 C 3.551243 4.682688 4.984917 4.278762 3.001255 22 C 4.502309 5.671709 6.093600 5.497389 4.297875 23 C 6.448381 7.641584 8.241674 7.805216 6.667945 24 C 6.557799 7.642276 8.011520 7.407062 6.312314 25 C 7.865058 8.860829 9.111383 8.445577 7.429227 26 C 8.989135 10.023737 10.367976 9.769318 8.741145 27 C 10.215783 11.187582 11.441840 10.799002 9.827965 28 C 10.451840 11.320448 11.405036 10.670326 9.784146 29 C 9.509266 10.311238 10.281111 9.477490 8.636845 30 C 8.182135 9.040863 9.078099 8.293479 7.384365 31 C 11.812275 12.633140 12.657058 11.902422 11.068962 32 H 5.021035 5.269808 5.519693 5.426747 5.117695 33 H 4.323963 5.474222 6.374420 6.267734 5.259102 34 H 1.083528 2.131120 3.400525 3.887527 3.398339 35 H 3.398388 2.138726 1.090214 2.177527 3.378665 36 H 3.947061 4.857698 4.849127 3.904943 2.691835 37 H 7.307481 8.507343 9.186208 8.820142 7.697140 38 H 9.034902 10.139564 10.620905 10.109191 9.035688 39 H 11.098353 12.095857 12.410622 11.808988 10.824831 40 H 9.923718 10.626409 10.456431 9.589957 8.843447 41 H 7.514261 8.302066 8.225254 7.369325 6.503256 42 H 4.064603 5.019274 5.102067 4.184952 2.931273 43 H 4.461598 5.697332 6.162111 5.501559 4.185166 21 22 23 24 25 21 C 0.000000 22 C 1.381231 0.000000 23 C 3.789511 2.424002 0.000000 24 C 3.527197 2.224091 1.406323 0.000000 25 C 4.807100 3.606822 2.556195 1.471170 0.000000 26 C 6.022895 4.729950 3.020762 2.507976 1.401723 27 C 7.222712 5.988373 4.405711 3.777217 2.421637 28 C 7.419441 6.334501 5.219238 4.265378 2.794427 29 C 6.477486 5.553151 4.972995 3.757430 2.422189 30 C 5.111004 4.168909 3.797981 2.478750 1.402515 31 C 8.799911 7.748895 6.623777 5.695326 4.224399 32 H 6.611841 7.816083 9.848790 10.014181 11.360031 33 H 4.655204 5.272568 6.597284 7.208292 8.652427 34 H 3.879621 4.606172 6.255681 6.595113 7.965593 35 H 6.021887 7.090044 9.187663 8.925182 9.964661 36 H 1.085187 2.089194 4.458223 3.867690 4.927745 37 H 4.836263 3.487239 1.081740 2.240644 2.943185 38 H 6.204340 4.844142 2.715280 2.747562 2.167981 39 H 8.156595 6.876294 5.058982 4.653369 3.405169 40 H 6.960390 6.196019 5.918619 4.625548 3.406371 41 H 4.484161 3.782592 4.073210 2.669542 2.150243 42 H 2.694034 3.883046 6.080745 5.892280 7.088009 43 H 2.764918 3.470500 5.185102 5.363617 6.678363 26 27 28 29 30 26 C 0.000000 27 C 1.386157 0.000000 28 C 2.410828 1.401648 0.000000 29 C 2.793181 2.430291 1.402462 0.000000 30 C 2.418843 2.791970 2.409993 1.385113 0.000000 31 C 3.717382 2.450947 1.429972 2.452465 3.717129 32 H 12.488220 13.740926 13.969331 12.976707 11.647153 33 H 9.493004 10.845625 11.413044 10.731945 9.364510 34 H 8.974544 10.255958 10.632068 9.803094 8.456664 35 H 11.219004 12.247606 12.156646 11.014378 9.865420 36 H 6.253189 7.326878 7.318286 6.228348 4.928443 37 H 2.886737 4.219724 5.268154 5.307719 4.319014 38 H 1.084545 2.129486 3.385997 3.877591 3.409831 39 H 2.147637 1.084377 2.159053 3.412445 3.876334 40 H 3.877731 3.412286 2.159616 1.084564 2.147724 41 H 3.398026 3.876039 3.396234 2.145720 1.084127 42 H 8.282147 9.434759 9.553977 8.544422 7.257764 43 H 7.675119 8.927926 9.297417 8.499494 7.175648 31 32 33 34 35 31 C 0.000000 32 H 15.330262 0.000000 33 H 12.831559 4.165958 0.000000 34 H 12.019038 5.236922 3.872321 0.000000 35 H 13.365732 6.159617 7.355470 4.263989 0.000000 36 H 8.636334 6.801035 5.436301 4.512555 5.833691 37 H 6.599876 10.685879 7.204232 7.005657 10.117133 38 H 4.578506 12.480593 9.214169 8.891528 11.501223 39 H 2.673839 14.620092 11.556158 11.070296 13.218731 40 H 2.675521 13.326267 11.367657 10.317838 11.130563 41 H 4.595254 10.908807 8.947199 7.903413 8.997350 42 H 10.878043 4.589697 3.831414 4.536348 6.139940 43 H 10.672528 5.132699 2.758362 4.518654 7.244766 36 37 38 39 40 36 H 0.000000 37 H 5.536905 0.000000 38 H 6.606619 2.216015 0.000000 39 H 8.326778 4.661214 2.451057 0.000000 40 H 6.554049 6.332849 4.962105 4.307371 0.000000 41 H 4.122922 4.803979 4.304216 4.960413 2.478217 42 H 2.674401 7.054277 8.447025 10.362247 8.889856 43 H 3.313906 6.013120 7.626976 9.742953 9.039801 41 42 43 41 H 0.000000 42 H 6.530093 0.000000 43 H 6.677120 1.782402 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151400 0.0583516 0.0551630 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5175847485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.005090 -0.002147 0.001264 Rot= 1.000000 0.000031 0.000008 -0.000176 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1950. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3004 858. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54732691 A.U. after 10 cycles NFock= 10 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 -0.000064479 0.000018013 0.000035638 2 9 -0.000009334 -0.000044123 0.000010069 3 9 0.000005023 -0.000052181 -0.000106821 4 8 -0.000153548 -0.000204430 0.000169333 5 1 0.000145108 0.000008244 -0.000016017 6 7 0.000146061 -0.000126707 -0.000030118 7 7 0.000180612 0.000088334 0.000053704 8 7 -0.000022117 -0.000019523 -0.000126479 9 7 -0.000000936 0.000007980 -0.000123273 10 7 -0.000035077 0.000036593 0.000057181 11 6 -0.000238373 0.000002572 0.000101607 12 6 -0.000037138 0.000019369 -0.000051544 13 6 -0.000069509 0.000018727 0.000019353 14 6 -0.000059994 0.000246546 -0.000052359 15 6 -0.000010361 -0.000119624 0.000027812 16 6 0.000056445 0.000103155 -0.000015035 17 6 -0.000016448 -0.000058391 -0.000087622 18 6 0.000006301 0.000095454 0.000025923 19 6 0.000039614 -0.000028303 0.000076906 20 6 -0.000013500 0.000138169 0.000004373 21 6 0.000047947 -0.000134863 0.000012681 22 6 0.000046089 0.000023215 -0.000004966 23 6 0.000046180 0.000042265 -0.000073956 24 6 -0.000023937 -0.000087365 0.000095244 25 6 -0.000008371 0.000028712 0.000020843 26 6 0.000011822 -0.000064232 -0.000027821 27 6 -0.000017231 -0.000024273 0.000090031 28 6 -0.000018168 0.000002460 0.000001770 29 6 -0.000010348 0.000078482 -0.000000433 30 6 0.000019718 -0.000002890 -0.000001186 31 6 0.000073889 -0.000071225 -0.000092184 32 1 -0.000008512 -0.000012825 0.000022330 33 1 0.000008825 0.000037391 0.000007110 34 1 -0.000015118 0.000024082 0.000011034 35 1 -0.000006312 -0.000022281 0.000006758 36 1 -0.000016327 -0.000011890 -0.000008244 37 1 0.000009915 -0.000001657 -0.000016280 38 1 -0.000013137 0.000036306 0.000017326 39 1 0.000006082 0.000004866 -0.000026068 40 1 0.000010382 -0.000020982 -0.000015761 41 1 -0.000005790 0.000001344 0.000020323 42 1 0.000039865 -0.000005814 0.000001786 43 1 -0.000025811 0.000051300 -0.000012970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246546 RMS 0.000067294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184805 RMS 0.000042441 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.75D-06 DEPred=-8.92D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 2.2875D-01 7.4459D-02 Trust test= 8.69D-01 RLast= 2.48D-02 DXMaxT set to 1.36D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00802 0.01058 0.01143 0.01179 Eigenvalues --- 0.01296 0.01436 0.01557 0.01658 0.01694 Eigenvalues --- 0.01712 0.01785 0.01820 0.01972 0.02028 Eigenvalues --- 0.02066 0.02067 0.02088 0.02129 0.02136 Eigenvalues --- 0.02145 0.02171 0.02172 0.02198 0.02203 Eigenvalues --- 0.02206 0.02225 0.02250 0.02280 0.02313 Eigenvalues --- 0.02356 0.02444 0.02498 0.02511 0.02983 Eigenvalues --- 0.03586 0.04488 0.05486 0.06779 0.07286 Eigenvalues --- 0.07812 0.08452 0.09410 0.11478 0.12887 Eigenvalues --- 0.15827 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16017 0.16039 Eigenvalues --- 0.16111 0.17573 0.20398 0.21958 0.22050 Eigenvalues --- 0.22634 0.22971 0.23471 0.23552 0.23670 Eigenvalues --- 0.23770 0.23990 0.24502 0.24813 0.24969 Eigenvalues --- 0.24998 0.24999 0.25128 0.25604 0.25838 Eigenvalues --- 0.26251 0.27646 0.28128 0.31739 0.33717 Eigenvalues --- 0.34325 0.34362 0.34947 0.35086 0.35295 Eigenvalues --- 0.35355 0.35368 0.35436 0.35501 0.35532 Eigenvalues --- 0.35756 0.35793 0.35847 0.35906 0.37013 Eigenvalues --- 0.39544 0.40959 0.41585 0.41674 0.42352 Eigenvalues --- 0.43280 0.43660 0.44261 0.45378 0.45442 Eigenvalues --- 0.46553 0.46612 0.46702 0.46839 0.48038 Eigenvalues --- 0.48749 0.49577 0.51413 0.51803 0.52135 Eigenvalues --- 0.53384 0.53749 0.54174 0.55604 0.56699 Eigenvalues --- 0.59429 0.63289 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.94946083D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98087 0.09820 -0.02358 -0.05754 0.00205 Iteration 1 RMS(Cart)= 0.00175877 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000166 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 3.34972 -0.00003 0.00011 -0.00001 0.00011 3.34983 R2 3.18130 -0.00007 0.00008 -0.00012 -0.00005 3.18125 R3 2.54863 0.00002 -0.00008 -0.00001 -0.00009 2.54854 R4 2.59825 -0.00008 0.00011 -0.00034 -0.00023 2.59802 R5 1.82781 -0.00014 0.00007 -0.00030 -0.00024 1.82757 R6 2.66035 0.00018 0.00010 0.00053 0.00063 2.66098 R7 2.56870 0.00006 -0.00002 0.00015 0.00013 2.56884 R8 2.49631 -0.00004 -0.00001 -0.00017 -0.00018 2.49613 R9 2.55576 -0.00006 0.00006 -0.00018 -0.00012 2.55564 R10 2.49619 -0.00002 -0.00000 -0.00006 -0.00006 2.49613 R11 2.54539 -0.00000 0.00003 0.00004 0.00007 2.54547 R12 2.72463 0.00003 -0.00007 0.00004 -0.00003 2.72460 R13 2.53761 -0.00003 -0.00000 -0.00011 -0.00011 2.53750 R14 2.52703 0.00011 -0.00010 0.00033 0.00023 2.52727 R15 2.19729 0.00007 -0.00002 0.00007 0.00005 2.19735 R16 2.04441 -0.00003 0.00002 -0.00012 -0.00009 2.04431 R17 2.04147 -0.00003 0.00003 -0.00011 -0.00008 2.04138 R18 2.93000 -0.00000 -0.00000 -0.00008 -0.00008 2.92993 R19 2.05565 0.00000 0.00002 -0.00005 -0.00003 2.05562 R20 2.06484 -0.00005 0.00002 -0.00016 -0.00014 2.06470 R21 2.95586 0.00002 -0.00028 0.00025 -0.00002 2.95584 R22 2.79509 -0.00010 0.00010 -0.00020 -0.00009 2.79500 R23 2.64325 -0.00005 0.00002 -0.00015 -0.00013 2.64312 R24 2.63815 0.00006 -0.00003 0.00023 0.00020 2.63835 R25 2.62168 0.00000 0.00002 -0.00001 0.00001 2.62169 R26 2.04757 -0.00002 0.00002 -0.00007 -0.00005 2.04753 R27 2.63848 0.00007 -0.00001 0.00028 0.00027 2.63875 R28 2.61801 0.00002 -0.00004 -0.00007 -0.00011 2.61789 R29 2.06021 -0.00001 0.00000 -0.00005 -0.00005 2.06016 R30 2.58857 -0.00006 -0.00005 -0.00022 -0.00027 2.58830 R31 2.61015 -0.00005 -0.00010 0.00007 -0.00004 2.61011 R32 2.05071 -0.00001 0.00000 -0.00002 -0.00001 2.05070 R33 2.65757 -0.00002 0.00002 -0.00017 -0.00016 2.65741 R34 2.04419 -0.00001 0.00000 -0.00004 -0.00003 2.04416 R35 2.78011 0.00004 -0.00001 0.00016 0.00015 2.78026 R36 2.64887 0.00003 -0.00002 0.00010 0.00008 2.64895 R37 2.65037 0.00001 0.00002 0.00006 0.00008 2.65045 R38 2.61946 0.00002 -0.00003 0.00002 -0.00000 2.61945 R39 2.04949 -0.00004 0.00003 -0.00014 -0.00011 2.04939 R40 2.64873 0.00001 0.00001 0.00005 0.00006 2.64879 R41 2.04918 -0.00002 0.00002 -0.00008 -0.00006 2.04912 R42 2.65027 0.00003 -0.00001 0.00008 0.00008 2.65035 R43 2.70226 -0.00005 0.00001 -0.00017 -0.00016 2.70209 R44 2.61748 -0.00001 -0.00002 -0.00005 -0.00007 2.61741 R45 2.04953 -0.00002 0.00002 -0.00007 -0.00005 2.04948 R46 2.04870 -0.00002 0.00001 -0.00006 -0.00005 2.04865 A1 1.55398 0.00002 -0.00009 0.00007 -0.00002 1.55395 A2 1.90719 0.00004 -0.00016 0.00038 0.00022 1.90740 A3 1.78795 -0.00011 0.00019 -0.00067 -0.00048 1.78748 A4 1.78589 -0.00009 0.00021 -0.00071 -0.00051 1.78539 A5 1.91544 0.00006 -0.00012 0.00036 0.00023 1.91567 A6 2.11320 -0.00003 0.00003 -0.00025 -0.00022 2.11298 A7 2.25405 -0.00003 0.00010 -0.00010 -0.00000 2.25405 A8 1.95770 -0.00000 -0.00006 0.00012 0.00006 1.95776 A9 2.01015 0.00011 -0.00023 0.00084 0.00060 2.01075 A10 2.15161 -0.00006 0.00011 -0.00041 -0.00030 2.15131 A11 2.12140 -0.00006 0.00012 -0.00044 -0.00032 2.12108 A12 1.92532 0.00004 -0.00004 0.00019 0.00015 1.92547 A13 2.21596 0.00001 0.00001 0.00004 0.00005 2.21600 A14 2.14191 -0.00004 0.00003 -0.00023 -0.00020 2.14171 A15 1.95788 0.00002 0.00001 0.00000 0.00001 1.95788 A16 1.87878 -0.00002 0.00006 0.00001 0.00007 1.87885 A17 1.90742 0.00000 -0.00001 0.00006 0.00004 1.90747 A18 1.92105 0.00003 -0.00004 0.00030 0.00025 1.92130 A19 1.88473 -0.00002 -0.00010 -0.00004 -0.00014 1.88459 A20 1.91390 -0.00002 0.00009 -0.00034 -0.00025 1.91365 A21 1.83586 0.00004 0.00002 -0.00012 -0.00010 1.83577 A22 1.95499 0.00008 0.00006 0.00063 0.00069 1.95568 A23 1.95782 -0.00014 -0.00027 -0.00052 -0.00078 1.95704 A24 1.93346 -0.00009 0.00013 -0.00006 0.00007 1.93353 A25 1.93168 0.00002 0.00009 -0.00019 -0.00010 1.93158 A26 1.85191 0.00008 -0.00002 0.00025 0.00022 1.85213 A27 2.09196 0.00006 0.00020 0.00026 0.00046 2.09242 A28 2.13032 -0.00002 -0.00020 -0.00014 -0.00034 2.12999 A29 2.05968 -0.00005 -0.00001 -0.00013 -0.00014 2.05954 A30 2.07342 0.00007 -0.00006 0.00034 0.00028 2.07370 A31 2.13694 -0.00003 0.00009 -0.00017 -0.00008 2.13686 A32 2.07140 -0.00003 -0.00005 -0.00012 -0.00017 2.07122 A33 2.06385 -0.00003 0.00002 -0.00014 -0.00011 2.06373 A34 2.08935 0.00008 -0.00007 0.00037 0.00029 2.08964 A35 2.12895 -0.00005 0.00006 -0.00028 -0.00022 2.12874 A36 2.07769 -0.00001 -0.00002 -0.00017 -0.00019 2.07750 A37 2.06206 -0.00002 0.00004 -0.00004 -0.00001 2.06205 A38 2.14224 0.00003 -0.00001 0.00021 0.00020 2.14244 A39 2.07289 0.00001 -0.00001 0.00038 0.00037 2.07326 A40 2.04673 -0.00002 -0.00012 0.00012 -0.00000 2.04673 A41 2.08569 -0.00000 0.00007 0.00007 0.00014 2.08584 A42 2.15016 0.00002 0.00006 -0.00023 -0.00017 2.14999 A43 2.23009 -0.00013 -0.00027 0.00013 -0.00014 2.22994 A44 2.04140 0.00006 0.00010 -0.00008 0.00002 2.04143 A45 2.01169 0.00007 0.00017 -0.00005 0.00012 2.01181 A46 1.96700 0.00000 0.00008 -0.00012 -0.00005 1.96695 A47 2.19070 -0.00008 -0.00015 0.00007 -0.00008 2.19062 A48 2.12414 0.00008 0.00007 0.00008 0.00015 2.12429 A49 1.95034 0.00004 0.00001 0.00011 0.00012 1.95046 A50 2.09904 -0.00003 0.00006 -0.00018 -0.00012 2.09892 A51 2.23377 -0.00000 -0.00007 0.00007 -0.00000 2.23377 A52 1.99571 -0.00005 0.00006 -0.00018 -0.00012 1.99560 A53 2.10024 0.00004 -0.00004 0.00015 0.00010 2.10035 A54 2.18718 0.00001 -0.00002 0.00004 0.00002 2.18719 A55 2.12223 -0.00001 0.00004 -0.00009 -0.00005 2.12218 A56 2.08031 0.00001 -0.00002 0.00006 0.00004 2.08035 A57 2.08064 0.00001 -0.00002 0.00003 0.00001 2.08065 A58 2.10484 -0.00000 0.00001 -0.00001 0.00000 2.10485 A59 2.10921 0.00002 -0.00002 0.00011 0.00009 2.10930 A60 2.06911 -0.00001 0.00001 -0.00010 -0.00009 2.06902 A61 2.08939 -0.00002 0.00003 -0.00012 -0.00009 2.08930 A62 2.09898 -0.00000 0.00001 -0.00006 -0.00004 2.09894 A63 2.09481 0.00003 -0.00005 0.00018 0.00013 2.09494 A64 2.09705 0.00003 -0.00005 0.00019 0.00013 2.09719 A65 2.09249 -0.00003 0.00001 -0.00011 -0.00009 2.09240 A66 2.09364 -0.00001 0.00004 -0.00008 -0.00004 2.09360 A67 2.08848 -0.00002 0.00004 -0.00014 -0.00010 2.08838 A68 2.09428 0.00003 -0.00005 0.00019 0.00013 2.09442 A69 2.10042 -0.00000 0.00001 -0.00005 -0.00004 2.10039 A70 2.10596 0.00001 -0.00001 0.00004 0.00004 2.10599 A71 2.07952 0.00001 -0.00005 0.00010 0.00006 2.07958 A72 2.09771 -0.00002 0.00005 -0.00015 -0.00009 2.09761 A73 3.14153 0.00003 0.00044 0.00008 0.00052 3.14205 A74 3.14187 -0.00004 -0.00006 -0.00153 -0.00159 3.14028 D1 -0.00646 -0.00002 0.00024 -0.00156 -0.00132 -0.00778 D2 3.07979 -0.00000 0.00031 -0.00105 -0.00074 3.07905 D3 0.00114 0.00002 -0.00023 0.00135 0.00112 0.00226 D4 3.13472 0.00001 -0.00011 0.00060 0.00049 3.13521 D5 -2.88955 0.00002 0.00025 0.00141 0.00166 -2.88788 D6 -0.78791 -0.00002 0.00045 0.00161 0.00207 -0.78584 D7 1.29260 0.00004 0.00028 0.00201 0.00228 1.29488 D8 0.00084 0.00009 0.00030 0.00217 0.00246 0.00331 D9 3.13608 -0.00000 -0.00010 0.00007 -0.00003 3.13605 D10 -0.00384 -0.00005 -0.00010 -0.00107 -0.00116 -0.00500 D11 3.13910 -0.00002 -0.00019 -0.00032 -0.00051 3.13859 D12 -0.00468 0.00006 0.00027 0.00148 0.00175 -0.00293 D13 -3.11556 0.00005 0.00023 0.00121 0.00144 -3.11412 D14 0.00238 -0.00010 -0.00036 -0.00229 -0.00265 -0.00027 D15 -3.13298 -0.00001 0.00004 -0.00024 -0.00020 -3.13318 D16 0.00564 -0.00001 -0.00011 -0.00025 -0.00036 0.00528 D17 -3.13723 -0.00003 -0.00003 -0.00095 -0.00098 -3.13821 D18 3.11331 0.00000 -0.00006 0.00004 -0.00002 3.11329 D19 -0.02956 -0.00002 0.00002 -0.00067 -0.00064 -0.03020 D20 1.78145 0.00002 0.00004 0.00038 0.00042 1.78187 D21 -0.33446 -0.00001 0.00005 0.00000 0.00005 -0.33441 D22 -2.41200 0.00002 -0.00008 0.00037 0.00028 -2.41172 D23 -1.32286 0.00001 -0.00001 0.00005 0.00004 -1.32282 D24 2.84441 -0.00003 -0.00000 -0.00032 -0.00033 2.84408 D25 0.76687 -0.00000 -0.00014 0.00004 -0.00010 0.76677 D26 0.01019 0.00002 -0.00019 0.00134 0.00115 0.01134 D27 -3.07846 0.00001 -0.00025 0.00085 0.00060 -3.07786 D28 -0.00948 -0.00001 0.00002 -0.00030 -0.00029 -0.00976 D29 -3.14072 -0.00001 0.00006 -0.00061 -0.00055 -3.14127 D30 1.14071 0.00006 -0.00058 0.00021 -0.00038 1.14034 D31 -0.97507 -0.00001 -0.00073 -0.00044 -0.00118 -0.97624 D32 -3.02427 -0.00007 -0.00084 -0.00059 -0.00143 -3.02571 D33 -3.05104 0.00007 -0.00053 0.00042 -0.00011 -3.05115 D34 1.11637 -0.00000 -0.00069 -0.00023 -0.00091 1.11546 D35 -0.93284 -0.00006 -0.00079 -0.00037 -0.00117 -0.93401 D36 -0.96222 0.00006 -0.00051 0.00016 -0.00035 -0.96257 D37 -3.07800 -0.00002 -0.00066 -0.00049 -0.00115 -3.07915 D38 1.15598 -0.00008 -0.00077 -0.00063 -0.00140 1.15458 D39 -0.04307 -0.00002 -0.00060 0.00005 -0.00055 -0.04362 D40 -3.13041 -0.00000 -0.00053 0.00031 -0.00022 -3.13063 D41 2.00081 0.00003 -0.00045 0.00026 -0.00019 2.00062 D42 -1.08652 0.00004 -0.00039 0.00052 0.00014 -1.08639 D43 -2.18489 0.00005 -0.00028 0.00014 -0.00014 -2.18503 D44 1.01095 0.00007 -0.00022 0.00041 0.00019 1.01114 D45 0.11474 -0.00004 -0.00038 -0.00030 -0.00068 0.11406 D46 -3.02396 -0.00004 -0.00026 -0.00035 -0.00061 -3.02457 D47 -1.92978 -0.00002 -0.00030 0.00030 0.00000 -1.92978 D48 1.21471 -0.00001 -0.00017 0.00025 0.00007 1.21478 D49 2.25477 0.00002 -0.00049 0.00033 -0.00016 2.25461 D50 -0.88393 0.00003 -0.00037 0.00028 -0.00009 -0.88402 D51 -3.11045 -0.00001 0.00007 -0.00036 -0.00028 -3.11074 D52 -0.02705 0.00001 -0.00033 0.00051 0.00017 -0.02688 D53 -0.02094 -0.00002 0.00000 -0.00061 -0.00061 -0.02155 D54 3.06246 -0.00000 -0.00040 0.00025 -0.00015 3.06231 D55 0.05083 0.00006 -0.00044 0.00196 0.00152 0.05235 D56 -3.12819 0.00002 -0.00017 0.00069 0.00053 -3.12766 D57 -3.03747 0.00007 -0.00038 0.00221 0.00182 -3.03565 D58 0.06670 0.00003 -0.00011 0.00094 0.00083 0.06753 D59 3.13890 0.00002 -0.00010 0.00076 0.00066 3.13957 D60 -0.05168 -0.00000 0.00015 -0.00032 -0.00016 -0.05184 D61 0.05329 -0.00000 0.00029 -0.00007 0.00022 0.05351 D62 -3.13729 -0.00002 0.00054 -0.00114 -0.00060 -3.13789 D63 -3.11000 -0.00000 0.00005 -0.00016 -0.00011 -3.11010 D64 0.08272 -0.00001 0.00001 -0.00016 -0.00016 0.08257 D65 0.08128 0.00002 -0.00021 0.00095 0.00074 0.08202 D66 -3.00919 0.00001 -0.00025 0.00094 0.00069 -3.00849 D67 -0.03594 -0.00002 0.00010 -0.00064 -0.00054 -0.03647 D68 3.05206 -0.00001 0.00015 -0.00064 -0.00049 3.05156 D69 3.06561 -0.00006 0.00033 -0.00160 -0.00127 3.06434 D70 -0.03776 -0.00001 0.00006 -0.00031 -0.00025 -0.03802 D71 0.07724 -0.00003 -0.00028 -0.00065 -0.00093 0.07632 D72 -3.12436 -0.00001 -0.00020 -0.00011 -0.00031 -3.12467 D73 -3.06720 -0.00004 -0.00040 -0.00060 -0.00100 -3.06820 D74 0.01439 -0.00002 -0.00032 -0.00006 -0.00038 0.01401 D75 0.00446 -0.00001 0.00017 -0.00092 -0.00074 0.00371 D76 3.13510 -0.00001 0.00012 -0.00059 -0.00047 3.13464 D77 -3.12836 -0.00000 0.00005 -0.00010 -0.00006 -3.12842 D78 0.00228 0.00000 -0.00001 0.00023 0.00022 0.00250 D79 -3.06191 -0.00001 -0.00024 -0.00095 -0.00119 -3.06310 D80 0.07938 -0.00001 -0.00022 -0.00100 -0.00122 0.07816 D81 0.09124 -0.00002 -0.00019 -0.00130 -0.00148 0.08975 D82 -3.05066 -0.00002 -0.00016 -0.00135 -0.00151 -3.05217 D83 -3.13889 -0.00000 0.00002 -0.00004 -0.00001 -3.13890 D84 0.00931 -0.00000 0.00003 -0.00016 -0.00013 0.00918 D85 0.00301 -0.00000 -0.00000 0.00001 0.00001 0.00302 D86 -3.13198 -0.00000 0.00000 -0.00011 -0.00011 -3.13209 D87 3.13914 0.00000 -0.00002 0.00005 0.00003 3.13917 D88 -0.00108 0.00000 -0.00004 0.00009 0.00005 -0.00102 D89 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D90 3.14022 0.00000 -0.00002 0.00005 0.00003 3.14025 D91 -0.00107 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14057 -0.00000 0.00001 -0.00005 -0.00004 -3.14062 D93 3.13407 0.00000 -0.00000 0.00009 0.00009 3.13416 D94 -0.00544 0.00000 0.00000 0.00008 0.00008 -0.00536 D95 -0.00117 0.00000 -0.00000 0.00003 0.00003 -0.00114 D96 3.14114 0.00000 -0.00001 0.00006 0.00005 3.14119 D97 3.13834 0.00000 -0.00000 0.00005 0.00004 3.13838 D98 -0.00254 0.00000 -0.00001 0.00008 0.00007 -0.00247 D99 0.00143 -0.00000 -0.00000 -0.00002 -0.00002 0.00142 D100 -3.14109 0.00000 0.00000 0.00002 0.00003 -3.14106 D101 -3.14088 -0.00000 0.00001 -0.00005 -0.00004 -3.14092 D102 -0.00021 -0.00000 0.00001 -0.00001 0.00000 -0.00021 D103 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D104 3.14075 -0.00000 0.00002 -0.00005 -0.00003 3.14072 D105 -3.14012 -0.00000 -0.00000 -0.00004 -0.00004 -3.14016 D106 0.00009 -0.00000 0.00001 -0.00008 -0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.008293 0.000006 NO RMS Displacement 0.001759 0.000004 NO Predicted change in Energy=-1.474649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181681 5.354456 7.720675 2 9 0 -0.338106 7.440304 1.426253 3 9 0 2.937433 10.161715 4.814860 4 8 0 2.697397 5.929132 5.035426 5 1 0 1.750435 5.740577 4.980598 6 7 0 5.192113 6.065815 1.654615 7 7 0 4.922081 8.133735 2.533772 8 7 0 4.744653 7.186066 3.482133 9 7 0 1.867336 7.727323 8.746846 10 7 0 -0.078994 9.142784 15.960517 11 6 0 5.187036 7.411205 1.460224 12 6 0 4.905286 5.963516 2.939928 13 6 0 4.395800 7.543245 4.834724 14 6 0 2.889840 7.320914 5.128912 15 6 0 2.002949 8.106314 4.107548 16 6 0 1.189593 7.407775 3.209328 17 6 0 0.440296 8.125543 2.288423 18 6 0 0.428192 9.521770 2.272769 19 6 0 1.261351 10.211067 3.138710 20 6 0 2.038806 9.498796 4.012910 21 6 0 2.536452 7.843642 6.466618 22 6 0 2.185668 7.122360 7.591095 23 6 0 1.760300 5.502802 9.343766 24 6 0 1.635440 6.849524 9.728812 25 6 0 1.270843 7.319055 11.074615 26 6 0 1.112916 6.428296 12.145387 27 6 0 0.765863 6.892909 13.404401 28 6 0 0.572328 8.265982 13.609147 29 6 0 0.730398 9.166205 12.545367 30 6 0 1.077027 8.691149 11.291332 31 6 0 0.213779 8.749345 14.906212 32 1 0 5.391576 7.873257 0.503681 33 1 0 4.806252 5.053160 3.512983 34 1 0 1.162384 6.325294 3.170940 35 1 0 -0.276618 10.022543 1.608707 36 1 0 2.547821 8.921435 6.592523 37 1 0 1.612048 4.620173 9.951309 38 1 0 1.264871 5.363103 12.009788 39 1 0 0.646022 6.199060 14.229033 40 1 0 0.580503 10.228133 12.706791 41 1 0 1.200656 9.379280 10.462800 42 1 0 4.653352 8.590596 4.976148 43 1 0 4.969942 6.926642 5.530370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093648 0.000000 3 F 5.667863 5.442232 0.000000 4 O 2.794061 4.952177 4.245118 0.000000 5 H 2.800550 4.459198 4.580710 0.967107 0.000000 6 N 6.809245 5.703043 5.643326 4.203829 4.797197 7 N 6.491390 5.420057 3.640726 4.008462 4.666208 8 N 5.280990 5.488690 3.727826 2.860744 3.646940 9 N 2.604293 7.650977 4.746777 4.206796 4.259748 10 N 9.346501 14.635929 11.591494 11.721498 11.639607 11 C 7.242625 5.525324 4.886676 4.601838 5.195600 12 C 5.535749 5.653784 5.001268 3.044186 3.763923 13 C 4.245213 5.834222 2.997268 2.351641 3.204505 14 C 3.329517 4.913611 2.858504 1.408130 1.953895 15 C 4.545256 3.621250 2.366056 2.466442 2.534304 16 C 5.054958 2.348251 3.635500 2.791861 2.496295 17 C 6.341980 1.348629 4.094457 4.179085 3.827837 18 C 7.079613 2.374090 3.628781 5.068394 4.835090 19 C 6.740036 3.628760 2.370900 4.898441 4.859737 20 C 5.562687 4.071597 1.374815 3.771177 3.891502 21 C 2.809728 5.816446 2.874466 2.395739 2.692390 22 C 1.772651 6.669019 4.184533 2.866549 2.985540 23 C 1.683447 8.416902 6.603189 4.429639 4.369653 24 C 2.562465 8.554321 6.067349 4.899260 4.877348 25 C 3.992266 9.782347 7.074091 6.359146 6.313370 26 C 4.676908 10.864137 8.426382 7.301458 7.225897 27 C 6.056082 12.041363 9.443571 8.642883 8.559072 28 C 6.763217 12.244735 9.301989 9.137038 9.067384 29 C 6.317698 11.302882 8.100790 8.411120 8.366668 30 C 5.010327 10.044253 6.896983 7.027852 6.998909 31 C 8.187176 13.554610 10.547439 10.561930 10.484837 32 H 8.290523 5.819608 5.463160 5.619158 6.152155 33 H 4.968281 6.042957 5.593273 2.744528 3.458967 34 H 4.762518 2.557079 4.535571 2.447349 1.990618 35 H 8.074059 2.589407 4.541906 6.110907 5.814966 36 H 3.759006 6.100220 2.202313 3.376507 3.654037 37 H 2.416481 9.188734 7.671274 5.201659 5.097296 38 H 4.386013 10.903922 8.808583 7.142426 7.056045 39 H 6.740202 12.900402 10.468040 9.423556 9.325421 40 H 7.153870 11.656174 8.236632 9.045026 9.011158 41 H 4.967985 9.369451 5.960523 6.603041 6.602800 42 H 4.910620 6.232141 2.332125 3.303432 4.068115 43 H 3.878609 6.729265 3.886997 2.530703 3.474799 6 7 8 9 10 6 N 0.000000 7 N 2.263212 0.000000 8 N 2.189751 1.352386 0.000000 9 N 8.007153 6.935339 6.024045 0.000000 10 N 15.553493 14.363370 13.520591 7.604523 0.000000 11 C 1.359370 1.320893 2.081948 8.013439 15.523787 12 C 1.320896 2.207962 1.347003 6.786785 14.299878 13 C 3.595832 2.433111 1.441796 4.661729 12.098165 14 C 4.352755 3.394913 2.484028 3.781552 11.377911 15 C 4.511240 3.316452 2.958875 4.656728 12.078975 16 C 4.498684 3.861976 3.572397 5.587983 12.931063 17 C 5.217658 4.488503 4.564542 6.626180 13.719716 18 C 5.917828 4.710605 5.054692 6.870579 13.702384 19 C 5.902249 4.252317 4.626225 6.163392 12.935861 20 C 5.224008 3.516321 3.598895 5.057437 12.139075 21 C 5.776555 4.608976 3.770372 2.379220 9.932897 22 C 6.737715 5.838438 4.841077 1.342787 8.902698 23 C 8.439039 7.955795 6.789586 2.305703 7.772636 24 C 8.857584 8.013726 6.985804 1.337372 6.858023 25 C 10.280242 9.324228 8.350498 2.437415 5.387030 26 C 11.261774 10.478616 9.424208 3.715737 4.831595 27 C 12.583054 11.704032 10.694302 4.858220 3.508483 28 C 13.003614 11.899653 11.005948 5.060549 2.592672 29 C 12.170777 10.902671 10.108284 4.218029 3.509831 30 C 10.802437 9.580710 8.757873 2.833365 4.831319 31 C 14.407983 13.252333 12.388794 6.458836 1.162786 32 H 2.152040 2.099891 3.124407 8.966121 16.445443 33 H 2.151254 3.234535 2.134018 6.571279 13.983267 34 H 4.313385 4.220399 3.697353 5.792527 13.154944 35 H 6.750172 5.608013 6.063703 7.798565 14.380107 36 H 6.287272 4.767708 4.184746 2.555400 9.731827 37 H 9.151059 8.849932 7.631989 3.342198 7.708710 38 H 11.097146 10.528365 9.388981 4.074223 5.630295 39 H 13.371638 12.601856 11.544211 5.820787 3.491303 40 H 12.678424 11.257269 10.568284 4.857072 3.492800 41 H 10.222276 8.847026 8.130179 2.473444 5.649631 42 H 4.206823 2.499227 2.052588 4.767106 11.973153 43 H 3.976414 3.230939 2.076856 4.540151 11.797924 11 12 13 14 15 11 C 0.000000 12 C 2.089189 0.000000 13 C 3.468535 2.519001 0.000000 14 C 4.329496 3.270505 1.550450 0.000000 15 C 4.198799 3.791896 2.563507 1.564165 0.000000 16 C 4.363362 3.995601 3.597225 2.565771 1.398679 17 C 4.871112 5.003494 4.740120 3.836153 2.398223 18 C 5.268901 5.757659 5.120556 4.365894 2.801748 19 C 5.105639 5.599952 4.451799 3.868574 2.432817 20 C 4.559122 4.676130 3.170959 2.590924 1.396154 21 C 5.681249 4.645836 2.492087 1.479049 2.432865 22 C 6.832220 5.511134 3.558007 2.568585 3.624452 23 C 8.805382 7.149288 5.607203 4.727197 5.852788 24 C 9.016589 7.587216 5.661531 4.791118 5.771758 25 C 10.381790 9.012202 6.982253 6.162186 7.049523 26 C 11.477686 9.966873 8.091121 7.292815 8.259222 27 C 12.746716 11.291757 9.329456 8.554425 9.456966 28 C 13.023920 11.743427 9.598530 8.841854 9.610023 29 C 12.075680 10.952231 8.690408 7.941794 8.598811 30 C 10.732247 9.583397 7.349812 6.568048 7.266782 31 C 14.398559 13.151540 10.971730 10.237056 10.964750 32 H 1.081805 3.133510 4.456277 5.287393 4.952269 33 H 3.149475 1.080254 2.848858 3.380321 4.187335 34 H 4.505950 3.767435 3.834914 2.794462 2.180784 35 H 6.057446 6.715652 6.195612 5.451339 3.887489 36 H 5.965463 5.258172 2.899016 2.195633 2.671406 37 H 9.626470 7.861898 6.517137 5.672942 6.815829 38 H 11.439904 9.791602 8.126333 7.336212 8.397343 39 H 13.606344 12.068168 10.203956 9.439570 10.388615 40 H 12.475596 11.501404 9.150659 8.438555 8.970644 41 H 10.040465 9.054575 6.727200 5.961592 6.530953 42 H 3.746665 3.333348 1.087786 2.178395 2.830836 43 H 4.104634 2.764450 1.092594 2.154866 3.495583 16 17 18 19 20 16 C 0.000000 17 C 1.387337 0.000000 18 C 2.434307 1.396367 0.000000 19 C 2.805099 2.397192 1.385330 0.000000 20 C 2.395678 2.723034 2.371223 1.369669 0.000000 21 C 3.551611 4.683018 4.984902 4.278499 3.001311 22 C 4.502611 5.671952 6.093480 5.497109 4.297956 23 C 6.448717 7.641927 8.241700 7.805090 6.668100 24 C 6.558513 7.643035 8.011924 7.407385 6.312914 25 C 7.866206 8.862133 9.112327 8.446444 7.430256 26 C 8.989905 10.024610 10.368559 9.769935 8.741992 27 C 10.216856 11.188850 11.442822 10.800005 9.829096 28 C 10.453409 11.322365 11.406632 10.671839 9.785609 29 C 9.511286 10.313683 10.283192 9.479391 8.638598 30 C 8.184040 9.043103 9.079945 8.295142 7.385983 31 C 11.813937 12.635230 12.658851 11.904123 11.070520 32 H 5.019348 5.269167 5.521091 5.428397 5.118411 33 H 4.326273 5.477286 6.377619 6.269802 5.260453 34 H 1.083504 2.130997 3.400473 3.887167 3.398256 35 H 3.398349 2.138829 1.090187 2.177567 3.378712 36 H 3.947399 4.858023 4.849073 3.904739 2.691997 37 H 7.307770 8.507670 9.186248 8.820011 7.697250 38 H 9.035178 10.139820 10.620927 10.109342 9.036204 39 H 11.099114 12.096769 12.411289 11.809746 10.825768 40 H 9.926087 10.629344 10.459014 9.592290 8.845459 41 H 7.516636 8.304845 8.227614 7.371422 6.505218 42 H 4.064276 5.018962 5.101698 4.184230 2.930615 43 H 4.462036 5.697832 6.162318 5.501012 4.184521 21 22 23 24 25 21 C 0.000000 22 C 1.381212 0.000000 23 C 3.789449 2.423997 0.000000 24 C 3.527322 2.224190 1.406241 0.000000 25 C 4.807347 3.607007 2.556205 1.471249 0.000000 26 C 6.023128 4.730126 3.020716 2.508047 1.401765 27 C 7.222999 5.988574 4.405685 3.777301 2.421675 28 C 7.419694 6.334641 5.219187 4.265390 2.794359 29 C 6.477823 5.553370 4.973075 3.757538 2.422221 30 C 5.111365 4.169165 3.798084 2.478886 1.402560 31 C 8.800105 7.748958 6.623638 5.695253 4.224245 32 H 6.611295 7.814930 9.846437 10.012973 11.359234 33 H 4.654326 5.270678 6.593787 7.205380 8.649374 34 H 3.880069 4.606538 6.256019 6.595778 7.966643 35 H 6.021650 7.089632 9.187396 8.925252 9.965284 36 H 1.085181 2.089252 4.458316 3.868017 4.928228 37 H 4.836150 3.487203 1.081721 2.240549 2.943162 38 H 6.204573 4.844347 2.715261 2.747657 2.168025 39 H 8.156804 6.876424 5.058876 4.653390 3.405164 40 H 6.960696 6.196186 5.918667 4.625608 3.406362 41 H 4.484641 3.782939 4.073393 2.669727 2.150296 42 H 2.694571 3.883701 6.081144 5.892957 7.088687 43 H 2.763933 3.469449 5.183735 5.362067 6.676524 26 27 28 29 30 26 C 0.000000 27 C 1.386156 0.000000 28 C 2.410791 1.401679 0.000000 29 C 2.793286 2.430447 1.402503 0.000000 30 C 2.418926 2.792052 2.409928 1.385075 0.000000 31 C 3.717239 2.450834 1.429887 2.452398 3.716980 32 H 12.486959 13.739974 13.968987 12.976922 11.647218 33 H 9.489475 10.842028 11.409682 10.729105 9.361880 34 H 8.975174 10.256858 10.633465 9.804961 8.458447 35 H 11.219226 12.248256 12.157992 11.016258 9.867026 36 H 6.253718 7.327481 7.318824 6.228908 4.929003 37 H 2.886593 4.219621 5.268084 5.307810 4.319116 38 H 1.084488 2.129380 3.385893 3.877640 3.409891 39 H 2.147584 1.084346 2.159133 3.412594 3.876385 40 H 3.877808 3.412439 2.159711 1.084536 2.147645 41 H 3.398103 3.876094 3.396134 2.145607 1.084100 42 H 8.283008 9.435580 9.554517 8.544822 7.258221 43 H 7.673555 8.926129 9.295131 8.497032 7.173351 31 32 33 34 35 31 C 0.000000 32 H 15.330036 0.000000 33 H 12.828026 4.165507 0.000000 34 H 12.020502 5.234169 3.874674 0.000000 35 H 13.367317 6.161894 7.359118 4.263913 0.000000 36 H 8.636827 6.801442 5.435773 4.512939 5.833380 37 H 6.599718 10.682933 7.200171 7.005929 10.116900 38 H 4.578286 12.478824 9.210490 8.891656 11.500829 39 H 2.673829 14.618772 11.552243 11.070861 13.219036 40 H 2.675585 13.326956 11.365008 10.320038 11.133032 41 H 4.595068 10.909444 8.945144 7.905664 8.999505 42 H 10.878474 4.589390 3.831146 4.536213 6.139604 43 H 10.670039 5.132393 2.758003 4.519517 7.245029 36 37 38 39 40 36 H 0.000000 37 H 5.536964 0.000000 38 H 6.607151 2.215810 0.000000 39 H 8.327331 4.661009 2.450887 0.000000 40 H 6.554546 6.332928 4.962126 4.307545 0.000000 41 H 4.123532 4.804162 4.304297 4.960436 2.478030 42 H 2.674955 7.054504 8.448113 10.363109 8.890021 43 H 3.312709 6.011652 7.625947 9.741273 9.037037 41 42 43 41 H 0.000000 42 H 6.530428 0.000000 43 H 6.674715 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150727 0.0583507 0.0551618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4973600030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.001162 0.000479 -0.000459 Rot= 1.000000 -0.000006 0.000004 0.000039 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2166 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1712 223. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54732779 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 0.000055259 0.000025362 0.000064547 2 9 -0.000000157 -0.000020090 -0.000029481 3 9 -0.000009546 -0.000005925 -0.000017602 4 8 -0.000031609 0.000005328 0.000030710 5 1 0.000014060 0.000014786 -0.000033047 6 7 -0.000131767 0.000066744 -0.000067300 7 7 -0.000143172 -0.000122117 -0.000088293 8 7 0.000055517 -0.000039474 0.000075304 9 7 0.000031032 0.000009872 0.000004476 10 7 0.000037574 0.000002215 0.000022152 11 6 0.000220169 0.000098696 -0.000110104 12 6 0.000000056 0.000014900 0.000128098 13 6 -0.000028489 -0.000036186 0.000035330 14 6 -0.000059004 0.000065341 -0.000001348 15 6 0.000051297 -0.000075289 0.000036871 16 6 0.000028018 0.000035757 0.000015297 17 6 -0.000029316 0.000044694 0.000003661 18 6 0.000003598 -0.000049681 0.000003956 19 6 -0.000007589 0.000053957 0.000030987 20 6 0.000039692 -0.000001996 -0.000036589 21 6 -0.000006779 -0.000052318 -0.000012262 22 6 -0.000048497 -0.000028599 -0.000020865 23 6 -0.000040379 -0.000003602 -0.000086772 24 6 0.000012738 0.000014729 0.000065296 25 6 0.000003810 0.000024738 -0.000007506 26 6 0.000002176 -0.000009634 -0.000045726 27 6 -0.000003847 0.000031664 0.000036595 28 6 0.000039649 -0.000025659 -0.000004113 29 6 -0.000006005 0.000017620 0.000030747 30 6 0.000020858 -0.000051811 -0.000028074 31 6 -0.000069249 0.000003468 -0.000020942 32 1 0.000001485 0.000000952 -0.000023403 33 1 -0.000001884 0.000006760 0.000020919 34 1 -0.000013448 -0.000009593 0.000020937 35 1 -0.000010267 -0.000005125 -0.000003350 36 1 -0.000001984 -0.000001988 0.000010225 37 1 0.000000555 -0.000011392 -0.000005562 38 1 -0.000005365 0.000001139 0.000000818 39 1 0.000003177 0.000002368 -0.000002545 40 1 0.000005901 -0.000006797 0.000000674 41 1 0.000001091 0.000005087 -0.000002533 42 1 0.000014486 0.000003502 -0.000006157 43 1 0.000006154 0.000007599 0.000015975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220169 RMS 0.000044841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141182 RMS 0.000027945 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -8.81D-07 DEPred=-1.47D-06 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-03 DXNew= 2.2875D-01 2.6766D-02 Trust test= 5.98D-01 RLast= 8.92D-03 DXMaxT set to 1.36D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00737 0.00975 0.01143 0.01179 Eigenvalues --- 0.01271 0.01450 0.01556 0.01674 0.01708 Eigenvalues --- 0.01779 0.01785 0.01841 0.01981 0.02033 Eigenvalues --- 0.02064 0.02067 0.02072 0.02129 0.02136 Eigenvalues --- 0.02140 0.02171 0.02172 0.02194 0.02202 Eigenvalues --- 0.02206 0.02207 0.02268 0.02293 0.02316 Eigenvalues --- 0.02362 0.02456 0.02499 0.02512 0.03246 Eigenvalues --- 0.04287 0.04504 0.05470 0.06763 0.07444 Eigenvalues --- 0.07770 0.08460 0.09390 0.11579 0.12915 Eigenvalues --- 0.15847 0.15918 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16051 Eigenvalues --- 0.16224 0.17622 0.20164 0.22036 0.22051 Eigenvalues --- 0.22806 0.22951 0.23303 0.23562 0.23655 Eigenvalues --- 0.23796 0.23984 0.24569 0.24864 0.24942 Eigenvalues --- 0.24998 0.25048 0.25155 0.25620 0.25843 Eigenvalues --- 0.27315 0.27837 0.29514 0.32331 0.33818 Eigenvalues --- 0.34312 0.34512 0.34941 0.35069 0.35268 Eigenvalues --- 0.35346 0.35365 0.35438 0.35515 0.35570 Eigenvalues --- 0.35735 0.35794 0.35857 0.35984 0.37402 Eigenvalues --- 0.39867 0.40877 0.41246 0.41607 0.42351 Eigenvalues --- 0.43375 0.43519 0.44258 0.45353 0.45554 Eigenvalues --- 0.46435 0.46591 0.46664 0.46731 0.48154 Eigenvalues --- 0.48756 0.49182 0.51252 0.51870 0.52469 Eigenvalues --- 0.53160 0.53740 0.54172 0.55609 0.56768 Eigenvalues --- 0.59858 0.66129 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.25664013D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96351 0.10751 -0.02978 -0.01317 -0.03304 RFO-DIIS coefs: 0.00496 Iteration 1 RMS(Cart)= 0.00150189 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000126 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 3.34983 -0.00003 0.00009 -0.00011 -0.00002 3.34981 R2 3.18125 -0.00005 0.00006 -0.00020 -0.00014 3.18112 R3 2.54854 0.00003 -0.00006 0.00007 0.00001 2.54855 R4 2.59802 -0.00002 0.00002 -0.00003 -0.00001 2.59802 R5 1.82757 -0.00002 0.00002 -0.00011 -0.00008 1.82748 R6 2.66098 -0.00002 0.00010 0.00008 0.00017 2.66116 R7 2.56884 -0.00000 0.00000 0.00004 0.00004 2.56888 R8 2.49613 0.00014 -0.00004 0.00010 0.00007 2.49620 R9 2.55564 0.00009 0.00002 0.00003 0.00005 2.55569 R10 2.49613 0.00000 -0.00001 -0.00000 -0.00001 2.49611 R11 2.54547 -0.00008 0.00003 -0.00008 -0.00005 2.54541 R12 2.72460 0.00005 -0.00005 0.00010 0.00005 2.72465 R13 2.53750 0.00001 -0.00003 0.00003 0.00000 2.53750 R14 2.52727 0.00001 -0.00003 0.00006 0.00004 2.52730 R15 2.19735 0.00001 -0.00000 0.00002 0.00002 2.19737 R16 2.04431 0.00002 0.00000 0.00001 0.00001 2.04432 R17 2.04138 0.00001 0.00001 -0.00002 -0.00001 2.04137 R18 2.92993 0.00001 -0.00001 0.00002 0.00001 2.92994 R19 2.05562 0.00001 -0.00001 0.00001 -0.00001 2.05561 R20 2.06470 0.00001 0.00000 -0.00002 -0.00002 2.06468 R21 2.95584 -0.00007 -0.00005 -0.00025 -0.00029 2.95555 R22 2.79500 -0.00002 0.00008 -0.00011 -0.00003 2.79497 R23 2.64312 -0.00003 -0.00001 -0.00006 -0.00007 2.64305 R24 2.63835 0.00002 0.00007 -0.00001 0.00007 2.63841 R25 2.62169 0.00001 0.00001 0.00001 0.00001 2.62170 R26 2.04753 0.00001 0.00002 -0.00001 0.00001 2.04753 R27 2.63875 -0.00003 0.00004 -0.00002 0.00002 2.63877 R28 2.61789 0.00004 -0.00007 0.00012 0.00005 2.61795 R29 2.06016 0.00001 -0.00001 0.00000 -0.00000 2.06015 R30 2.58830 0.00002 -0.00006 0.00002 -0.00005 2.58825 R31 2.61011 -0.00001 -0.00004 -0.00002 -0.00006 2.61005 R32 2.05070 -0.00000 -0.00001 0.00002 0.00001 2.05070 R33 2.65741 0.00002 -0.00002 0.00004 0.00002 2.65743 R34 2.04416 0.00001 -0.00000 0.00001 0.00000 2.04416 R35 2.78026 -0.00003 0.00001 -0.00001 -0.00000 2.78026 R36 2.64895 -0.00001 -0.00000 0.00000 0.00000 2.64896 R37 2.65045 -0.00003 0.00003 -0.00005 -0.00002 2.65043 R38 2.61945 0.00004 -0.00003 0.00007 0.00004 2.61950 R39 2.04939 -0.00000 0.00001 -0.00004 -0.00003 2.04935 R40 2.64879 -0.00002 0.00002 -0.00003 -0.00001 2.64878 R41 2.04912 -0.00000 0.00001 -0.00003 -0.00002 2.04909 R42 2.65035 -0.00000 0.00000 0.00001 0.00002 2.65036 R43 2.70209 0.00001 -0.00001 -0.00002 -0.00003 2.70207 R44 2.61741 0.00003 -0.00003 0.00004 0.00001 2.61743 R45 2.04948 -0.00001 0.00001 -0.00004 -0.00002 2.04945 R46 2.04865 0.00001 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55395 0.00001 -0.00006 0.00006 0.00000 1.55396 A2 1.90740 -0.00002 -0.00005 0.00002 -0.00003 1.90738 A3 1.78748 0.00008 0.00004 0.00001 0.00006 1.78753 A4 1.78539 0.00013 0.00003 0.00011 0.00014 1.78553 A5 1.91567 -0.00006 -0.00002 -0.00006 -0.00008 1.91559 A6 2.11298 0.00006 -0.00003 0.00010 0.00007 2.11306 A7 2.25405 -0.00000 0.00005 -0.00005 -0.00000 2.25405 A8 1.95776 -0.00001 -0.00004 0.00006 0.00002 1.95778 A9 2.01075 -0.00013 -0.00004 -0.00009 -0.00013 2.01062 A10 2.15131 0.00006 0.00002 0.00002 0.00004 2.15136 A11 2.12108 0.00007 0.00002 0.00008 0.00010 2.12118 A12 1.92547 -0.00001 -0.00001 0.00003 0.00002 1.92550 A13 2.21600 0.00003 -0.00000 0.00010 0.00010 2.21610 A14 2.14171 -0.00002 0.00001 -0.00014 -0.00012 2.14158 A15 1.95788 0.00000 -0.00003 0.00005 0.00001 1.95790 A16 1.87885 -0.00002 0.00007 -0.00015 -0.00008 1.87877 A17 1.90747 0.00001 -0.00002 0.00012 0.00010 1.90757 A18 1.92130 0.00001 -0.00000 0.00009 0.00009 1.92139 A19 1.88459 -0.00000 -0.00004 0.00002 -0.00002 1.88457 A20 1.91365 -0.00001 0.00003 -0.00014 -0.00011 1.91354 A21 1.83577 0.00003 -0.00009 0.00008 -0.00001 1.83576 A22 1.95568 -0.00003 -0.00007 0.00015 0.00008 1.95576 A23 1.95704 -0.00002 -0.00013 -0.00026 -0.00039 1.95665 A24 1.93353 -0.00002 0.00016 -0.00004 0.00012 1.93365 A25 1.93158 -0.00000 0.00009 -0.00007 0.00002 1.93159 A26 1.85213 0.00005 0.00005 0.00013 0.00018 1.85231 A27 2.09242 -0.00005 -0.00000 0.00016 0.00016 2.09257 A28 2.12999 0.00006 0.00002 -0.00005 -0.00004 2.12995 A29 2.05954 -0.00001 -0.00001 -0.00010 -0.00011 2.05943 A30 2.07370 0.00003 0.00001 0.00009 0.00010 2.07380 A31 2.13686 -0.00002 0.00001 -0.00003 -0.00001 2.13684 A32 2.07122 -0.00000 -0.00003 -0.00004 -0.00007 2.07115 A33 2.06373 -0.00000 0.00000 -0.00004 -0.00004 2.06370 A34 2.08964 0.00002 -0.00002 0.00013 0.00011 2.08975 A35 2.12874 -0.00001 0.00002 -0.00010 -0.00008 2.12866 A36 2.07750 0.00001 -0.00006 0.00010 0.00004 2.07754 A37 2.06205 -0.00002 0.00005 -0.00015 -0.00010 2.06195 A38 2.14244 0.00000 0.00001 0.00004 0.00006 2.14249 A39 2.07326 -0.00002 0.00010 -0.00018 -0.00008 2.07318 A40 2.04673 0.00000 0.00007 -0.00016 -0.00010 2.04663 A41 2.08584 -0.00001 -0.00002 0.00004 0.00002 2.08585 A42 2.14999 0.00001 -0.00004 0.00014 0.00009 2.15008 A43 2.22994 -0.00002 -0.00009 -0.00004 -0.00012 2.22982 A44 2.04143 0.00002 0.00005 -0.00000 0.00005 2.04147 A45 2.01181 -0.00000 0.00004 0.00004 0.00008 2.01189 A46 1.96695 0.00001 0.00004 -0.00005 -0.00001 1.96694 A47 2.19062 -0.00001 -0.00005 -0.00002 -0.00008 2.19055 A48 2.12429 0.00000 0.00000 0.00007 0.00007 2.12436 A49 1.95046 0.00001 0.00001 0.00007 0.00007 1.95054 A50 2.09892 -0.00002 0.00002 -0.00009 -0.00007 2.09885 A51 2.23377 0.00000 -0.00003 0.00004 0.00000 2.23377 A52 1.99560 -0.00002 0.00004 -0.00013 -0.00009 1.99551 A53 2.10035 -0.00001 -0.00003 0.00006 0.00003 2.10038 A54 2.18719 0.00002 -0.00001 0.00007 0.00005 2.18725 A55 2.12218 0.00000 0.00000 0.00001 0.00001 2.12219 A56 2.08035 -0.00001 0.00000 -0.00002 -0.00002 2.08034 A57 2.08065 0.00000 -0.00001 0.00001 0.00000 2.08066 A58 2.10485 -0.00000 0.00000 -0.00001 -0.00000 2.10484 A59 2.10930 0.00000 -0.00000 0.00004 0.00004 2.10934 A60 2.06902 -0.00000 -0.00000 -0.00003 -0.00003 2.06898 A61 2.08930 0.00000 0.00001 -0.00003 -0.00002 2.08929 A62 2.09894 -0.00000 -0.00000 -0.00001 -0.00001 2.09893 A63 2.09494 -0.00000 -0.00001 0.00003 0.00003 2.09497 A64 2.09719 -0.00000 -0.00001 0.00004 0.00003 2.09721 A65 2.09240 0.00000 0.00000 -0.00002 -0.00002 2.09238 A66 2.09360 -0.00000 0.00001 -0.00002 -0.00001 2.09359 A67 2.08838 -0.00000 0.00001 -0.00003 -0.00003 2.08836 A68 2.09442 0.00000 -0.00001 0.00004 0.00003 2.09444 A69 2.10039 0.00000 0.00000 -0.00001 -0.00000 2.10038 A70 2.10599 0.00000 -0.00000 0.00002 0.00002 2.10601 A71 2.07958 0.00000 -0.00002 0.00003 0.00001 2.07959 A72 2.09761 -0.00000 0.00002 -0.00005 -0.00003 2.09758 A73 3.14205 -0.00001 -0.00029 0.00016 -0.00013 3.14192 A74 3.14028 0.00007 0.00009 0.00191 0.00200 3.14228 D1 -0.00778 0.00004 0.00022 0.00100 0.00122 -0.00657 D2 3.07905 0.00003 0.00013 0.00087 0.00100 3.08005 D3 0.00226 -0.00004 -0.00022 -0.00103 -0.00125 0.00101 D4 3.13521 -0.00001 -0.00010 -0.00020 -0.00030 3.13492 D5 -2.88788 0.00003 0.00033 0.00116 0.00149 -2.88639 D6 -0.78584 0.00001 0.00043 0.00124 0.00167 -0.78417 D7 1.29488 0.00003 0.00035 0.00134 0.00169 1.29657 D8 0.00331 -0.00009 -0.00012 -0.00133 -0.00146 0.00185 D9 3.13605 0.00000 -0.00002 0.00011 0.00010 3.13615 D10 -0.00500 0.00005 0.00007 0.00072 0.00078 -0.00422 D11 3.13859 0.00003 0.00002 0.00052 0.00054 3.13913 D12 -0.00293 -0.00005 -0.00008 -0.00082 -0.00089 -0.00382 D13 -3.11412 -0.00004 -0.00004 -0.00051 -0.00054 -3.11466 D14 -0.00027 0.00009 0.00013 0.00135 0.00148 0.00121 D15 -3.13318 -0.00000 0.00002 -0.00006 -0.00004 -3.13323 D16 0.00528 0.00000 0.00001 0.00005 0.00006 0.00534 D17 -3.13821 0.00002 0.00005 0.00024 0.00029 -3.13792 D18 3.11329 -0.00001 -0.00004 -0.00029 -0.00033 3.11296 D19 -0.03020 0.00001 0.00001 -0.00010 -0.00009 -0.03029 D20 1.78187 -0.00001 0.00003 -0.00030 -0.00027 1.78160 D21 -0.33441 -0.00001 0.00001 -0.00035 -0.00034 -0.33476 D22 -2.41172 -0.00000 -0.00006 -0.00016 -0.00022 -2.41194 D23 -1.32282 0.00001 0.00008 0.00007 0.00015 -1.32267 D24 2.84408 0.00000 0.00006 0.00002 0.00008 2.84416 D25 0.76677 0.00001 -0.00001 0.00021 0.00020 0.76698 D26 0.01134 -0.00003 -0.00016 -0.00068 -0.00083 0.01051 D27 -3.07786 -0.00002 -0.00007 -0.00055 -0.00062 -3.07848 D28 -0.00976 0.00000 -0.00001 -0.00012 -0.00013 -0.00989 D29 -3.14127 0.00001 0.00005 0.00013 0.00017 -3.14109 D30 1.14034 0.00000 0.00006 0.00006 0.00012 1.14045 D31 -0.97624 0.00003 0.00010 -0.00015 -0.00004 -0.97629 D32 -3.02571 -0.00001 -0.00011 -0.00024 -0.00035 -3.02605 D33 -3.05115 -0.00001 0.00012 -0.00003 0.00009 -3.05106 D34 1.11546 0.00002 0.00017 -0.00024 -0.00007 1.11539 D35 -0.93401 -0.00002 -0.00004 -0.00033 -0.00037 -0.93438 D36 -0.96257 -0.00001 0.00013 -0.00014 -0.00000 -0.96257 D37 -3.07915 0.00002 0.00018 -0.00034 -0.00016 -3.07930 D38 1.15458 -0.00003 -0.00003 -0.00044 -0.00046 1.15411 D39 -0.04362 0.00001 -0.00076 0.00118 0.00043 -0.04319 D40 -3.13063 0.00001 -0.00080 0.00100 0.00021 -3.13042 D41 2.00062 0.00002 -0.00081 0.00135 0.00055 2.00117 D42 -1.08639 0.00001 -0.00085 0.00117 0.00032 -1.08606 D43 -2.18503 0.00003 -0.00058 0.00132 0.00074 -2.18429 D44 1.01114 0.00003 -0.00062 0.00114 0.00052 1.01166 D45 0.11406 0.00001 -0.00003 -0.00017 -0.00020 0.11386 D46 -3.02457 0.00001 -0.00010 -0.00015 -0.00025 -3.02482 D47 -1.92978 -0.00000 0.00010 -0.00006 0.00005 -1.92973 D48 1.21478 -0.00000 0.00004 -0.00004 -0.00000 1.21478 D49 2.25461 -0.00001 -0.00017 -0.00005 -0.00021 2.25439 D50 -0.88402 -0.00001 -0.00023 -0.00003 -0.00026 -0.88428 D51 -3.11074 -0.00001 0.00001 -0.00033 -0.00033 -3.11106 D52 -0.02688 0.00000 -0.00018 0.00012 -0.00006 -0.02694 D53 -0.02155 -0.00000 0.00005 -0.00016 -0.00011 -0.02166 D54 3.06231 0.00001 -0.00014 0.00029 0.00015 3.06247 D55 0.05235 0.00000 -0.00009 0.00036 0.00028 0.05262 D56 -3.12766 0.00002 -0.00010 0.00077 0.00066 -3.12700 D57 -3.03565 0.00000 -0.00013 0.00018 0.00005 -3.03560 D58 0.06753 0.00002 -0.00014 0.00058 0.00044 0.06797 D59 3.13957 -0.00001 -0.00006 -0.00003 -0.00009 3.13948 D60 -0.05184 -0.00000 0.00008 -0.00028 -0.00021 -0.05204 D61 0.05351 -0.00002 0.00011 -0.00046 -0.00035 0.05316 D62 -3.13789 -0.00001 0.00025 -0.00072 -0.00046 -3.13836 D63 -3.11010 0.00001 0.00003 0.00008 0.00011 -3.10999 D64 0.08257 0.00001 0.00005 0.00009 0.00014 0.08271 D65 0.08202 0.00001 -0.00012 0.00035 0.00023 0.08225 D66 -3.00849 0.00000 -0.00010 0.00036 0.00026 -3.00823 D67 -0.03647 0.00000 0.00002 0.00005 0.00008 -0.03640 D68 3.05156 0.00001 0.00000 0.00004 0.00004 3.05161 D69 3.06434 -0.00000 0.00009 -0.00012 -0.00003 3.06431 D70 -0.03802 -0.00002 0.00011 -0.00053 -0.00042 -0.03844 D71 0.07632 0.00000 -0.00004 -0.00016 -0.00020 0.07611 D72 -3.12467 -0.00001 -0.00014 -0.00030 -0.00044 -3.12511 D73 -3.06820 0.00001 0.00002 -0.00018 -0.00016 -3.06835 D74 0.01401 -0.00001 -0.00008 -0.00032 -0.00039 0.01361 D75 0.00371 0.00003 0.00019 0.00090 0.00108 0.00480 D76 3.13464 0.00002 0.00012 0.00064 0.00076 3.13539 D77 -3.12842 -0.00000 0.00005 -0.00001 0.00004 -3.12837 D78 0.00250 -0.00001 -0.00001 -0.00027 -0.00028 0.00222 D79 -3.06310 -0.00002 -0.00017 -0.00121 -0.00137 -3.06448 D80 0.07816 -0.00002 -0.00014 -0.00123 -0.00137 0.07679 D81 0.08975 -0.00001 -0.00010 -0.00093 -0.00103 0.08873 D82 -3.05217 -0.00001 -0.00007 -0.00095 -0.00102 -3.05319 D83 -3.13890 -0.00000 0.00002 -0.00006 -0.00003 -3.13893 D84 0.00918 -0.00000 0.00002 -0.00013 -0.00011 0.00907 D85 0.00302 -0.00000 -0.00001 -0.00003 -0.00004 0.00298 D86 -3.13209 -0.00000 -0.00001 -0.00011 -0.00012 -3.13220 D87 3.13917 0.00000 -0.00002 0.00003 0.00001 3.13918 D88 -0.00102 0.00000 -0.00003 0.00005 0.00002 -0.00100 D89 -0.00274 0.00000 0.00001 0.00001 0.00002 -0.00272 D90 3.14025 0.00000 -0.00000 0.00003 0.00002 3.14027 D91 -0.00110 0.00000 0.00000 0.00005 0.00005 -0.00104 D92 -3.14062 -0.00000 -0.00000 -0.00002 -0.00002 -3.14064 D93 3.13416 0.00000 0.00001 0.00012 0.00013 3.13429 D94 -0.00536 0.00000 0.00000 0.00005 0.00006 -0.00530 D95 -0.00114 -0.00000 -0.00000 -0.00004 -0.00005 -0.00119 D96 3.14119 -0.00000 -0.00002 -0.00009 -0.00011 3.14109 D97 3.13838 0.00000 0.00000 0.00002 0.00003 3.13841 D98 -0.00247 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D99 0.00142 0.00000 0.00000 0.00002 0.00003 0.00145 D100 -3.14106 0.00000 0.00000 0.00003 0.00003 -3.14103 D101 -3.14092 0.00000 0.00002 0.00007 0.00009 -3.14083 D102 -0.00021 0.00000 0.00001 0.00008 0.00009 -0.00012 D103 0.00054 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D104 3.14072 -0.00000 0.00000 -0.00002 -0.00002 3.14070 D105 -3.14016 -0.00000 -0.00000 -0.00002 -0.00002 -3.14018 D106 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.007612 0.000006 NO RMS Displacement 0.001502 0.000004 NO Predicted change in Energy=-6.253087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182317 5.355128 7.720355 2 9 0 -0.339181 7.438548 1.427418 3 9 0 2.937583 10.162027 4.813124 4 8 0 2.698106 5.929643 5.036191 5 1 0 1.751313 5.740857 4.980043 6 7 0 5.192545 6.065662 1.655173 7 7 0 4.922005 8.133837 2.533358 8 7 0 4.745078 7.186608 3.482291 9 7 0 1.867896 7.727799 8.746917 10 7 0 -0.077345 9.142060 15.961139 11 6 0 5.188070 7.411005 1.460295 12 6 0 4.905972 5.963886 2.940621 13 6 0 4.396006 7.544292 4.834720 14 6 0 2.890086 7.321633 5.128916 15 6 0 2.002956 8.106208 4.107364 16 6 0 1.189281 7.407217 3.209840 17 6 0 0.439410 8.124401 2.288934 18 6 0 0.426921 9.520630 2.272840 19 6 0 1.260409 10.210493 3.138059 20 6 0 2.038612 9.498674 4.011925 21 6 0 2.536536 7.844416 6.466542 22 6 0 2.185974 7.123040 7.590989 23 6 0 1.759441 5.503164 9.343011 24 6 0 1.635441 6.849819 9.728614 25 6 0 1.270795 7.319097 11.074492 26 6 0 1.110705 6.427929 12.144604 27 6 0 0.763680 6.892346 13.403724 28 6 0 0.572309 8.265608 13.609181 29 6 0 0.732546 9.166245 12.546066 30 6 0 1.079143 8.691367 11.291946 31 6 0 0.213679 8.748746 14.906292 32 1 0 5.392513 7.872655 0.503534 33 1 0 4.807080 5.053829 3.514162 34 1 0 1.162014 6.324711 3.172088 35 1 0 -0.278476 10.020904 1.609028 36 1 0 2.547625 8.922224 6.592377 37 1 0 1.610607 4.620378 9.950185 38 1 0 1.260843 5.362567 12.008445 39 1 0 0.642144 6.198180 14.227825 40 1 0 0.584354 10.228314 12.708042 41 1 0 1.204419 9.379816 10.463929 42 1 0 4.653316 8.591767 4.975639 43 1 0 4.970270 6.928268 5.530762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092224 0.000000 3 F 5.668218 5.442198 0.000000 4 O 2.792999 4.952287 4.245018 0.000000 5 H 2.800690 4.457966 4.580595 0.967063 0.000000 6 N 6.808286 5.704093 5.642492 4.203809 4.796075 7 N 6.490921 5.420942 3.639893 4.008537 4.665395 8 N 5.280459 5.489597 3.727100 2.860885 3.646380 9 N 2.604277 7.650485 4.748097 4.206198 4.260384 10 N 9.346521 14.635558 11.593462 11.720804 11.640303 11 C 7.242205 5.527417 4.886131 4.602324 5.195124 12 C 5.534866 5.654736 5.000521 3.044218 3.763092 13 C 4.244967 5.834628 2.996665 2.351711 3.204356 14 C 3.329210 4.913545 2.858289 1.408223 1.953925 15 C 4.544702 3.621255 2.366013 2.466452 2.533728 16 C 5.053903 2.348235 3.635389 2.792013 2.495247 17 C 6.340894 1.348633 4.094425 4.179245 3.826805 18 C 7.078717 2.374177 3.628753 5.068488 4.834216 19 C 6.739579 3.628865 2.370887 4.898525 4.859171 20 C 5.562561 4.071572 1.374811 3.771211 3.891142 21 C 2.809639 5.816119 2.875057 2.395487 2.692808 22 C 1.772643 6.668250 4.185319 2.865915 2.986034 23 C 1.683375 8.414662 6.604006 4.428507 4.369446 24 C 2.562475 8.553104 6.068636 4.898450 4.877720 25 C 3.992277 9.781223 7.075674 6.358370 6.313798 26 C 4.676883 10.861933 8.428023 7.300525 7.225883 27 C 6.056092 12.039374 9.445373 8.642014 8.559191 28 C 6.763231 12.243782 9.303846 9.136296 9.067880 29 C 6.317747 11.303002 8.102602 8.410543 8.367549 30 C 5.010364 10.044407 6.898679 7.027278 6.999818 31 C 8.187177 13.553683 10.549363 10.561184 10.485330 32 H 8.290103 5.821884 5.462643 5.619618 6.151588 33 H 4.967113 6.043624 5.592496 2.744338 3.458110 34 H 4.761076 2.556969 4.535486 2.447557 1.989186 35 H 8.072998 2.589445 4.541936 6.110966 5.813999 36 H 3.758984 6.100142 2.203388 3.376373 3.654426 37 H 2.416371 9.185930 7.672036 5.200400 5.096821 38 H 4.385987 10.900821 8.810160 7.141402 7.055643 39 H 6.740181 12.897749 10.469848 9.422591 9.325281 40 H 7.153912 11.657109 8.238435 9.044546 9.012272 41 H 4.968058 9.370685 5.962156 6.602661 6.604099 42 H 4.910716 6.232560 2.331495 3.303546 4.068087 43 H 3.878372 6.729642 3.886389 2.530728 3.474899 6 7 8 9 10 6 N 0.000000 7 N 2.263127 0.000000 8 N 2.189773 1.352413 0.000000 9 N 8.006798 6.935472 6.023898 0.000000 10 N 15.553026 14.363681 13.520400 7.604545 0.000000 11 C 1.359391 1.320886 2.082081 8.013661 15.524034 12 C 1.320931 2.207896 1.346975 6.786337 14.299236 13 C 3.595878 2.433210 1.441823 4.661576 12.097972 14 C 4.352662 3.394892 2.484069 3.781504 11.377902 15 C 4.511157 3.316490 2.958989 4.656918 12.079430 16 C 4.499208 3.862490 3.573037 5.587711 12.930957 17 C 5.218462 4.489263 4.565340 6.625964 13.719761 18 C 5.918571 4.711352 5.055384 6.870540 13.702814 19 C 5.902564 4.252699 4.626586 6.163773 12.936867 20 C 5.223709 3.516091 3.598767 5.058190 12.140353 21 C 5.776471 4.609139 3.770427 2.379242 9.932957 22 C 6.737316 5.838425 4.840915 1.342787 8.902723 23 C 8.438333 7.955729 6.789407 2.305665 7.772707 24 C 8.857107 8.013858 6.985687 1.337391 6.858015 25 C 10.279824 9.324490 8.350431 2.437452 5.387022 26 C 11.261475 10.479131 9.424433 3.715815 4.831554 27 C 12.582793 11.704607 10.694529 4.858304 3.508406 28 C 13.003255 11.900046 11.005914 5.060573 2.592668 29 C 12.170322 10.902832 10.107986 4.218018 3.509877 30 C 10.801935 9.580778 8.757516 2.833332 4.831351 31 C 14.407644 13.252772 12.388771 6.458844 1.162796 32 H 2.152088 2.099947 3.124552 8.966452 16.445920 33 H 2.151332 3.234445 2.133918 6.570437 13.982077 34 H 4.314315 4.221190 3.698303 5.791860 13.154212 35 H 6.751158 5.608958 6.064524 7.798378 14.380401 36 H 6.287410 4.768110 4.184949 2.555528 9.732035 37 H 9.150210 8.849807 7.631782 3.342173 7.708850 38 H 11.096975 10.529070 9.389479 4.074359 5.630196 39 H 13.371435 12.602561 11.544590 5.820872 3.491199 40 H 12.677895 11.257276 10.567786 4.857012 3.492912 41 H 10.221690 8.846857 8.129557 2.473356 5.649670 42 H 4.206835 2.499326 2.052554 4.767341 11.973437 43 H 3.976643 3.231124 2.076941 4.539562 11.797120 11 12 13 14 15 11 C 0.000000 12 C 2.089281 0.000000 13 C 3.468699 2.519000 0.000000 14 C 4.329837 3.270460 1.550458 0.000000 15 C 4.199432 3.791877 2.563490 1.564010 0.000000 16 C 4.364771 3.996182 3.597514 2.565719 1.398643 17 C 4.872919 5.004268 4.740485 3.836111 2.398269 18 C 5.270605 5.758320 5.120817 4.365768 2.801776 19 C 5.106715 5.600248 4.451882 3.868445 2.432888 20 C 4.559414 4.675914 3.170790 2.590788 1.396189 21 C 5.681635 4.645722 2.492096 1.479034 2.432892 22 C 6.832343 5.510712 3.557908 2.568466 3.624329 23 C 8.805258 7.148673 5.607349 4.726922 5.852106 24 C 9.016718 7.586706 5.661555 4.791030 5.771658 25 C 10.382016 9.011712 6.982292 6.162141 7.049572 26 C 11.478057 9.966579 8.091592 7.292790 8.258932 27 C 12.747145 11.291463 9.329879 8.554433 9.456827 28 C 13.024248 11.742944 9.598548 8.841837 9.610239 29 C 12.075879 10.951582 8.690024 7.941768 8.599378 30 C 10.732379 9.582714 7.349362 6.568000 7.267329 31 C 14.398922 13.151059 10.971742 10.237035 10.965000 32 H 1.081809 3.133610 4.456459 5.287714 4.952901 33 H 3.149572 1.080247 2.848729 3.380123 4.187125 34 H 4.507704 3.768421 3.835417 2.794506 2.180746 35 H 6.059440 6.716475 6.195924 5.451189 3.887503 36 H 5.966070 5.258221 2.899063 2.195652 2.671673 37 H 9.626217 7.861198 6.517338 5.672608 6.814947 38 H 11.440396 9.791526 8.127207 7.336232 8.396748 39 H 13.606844 12.067978 10.204602 9.439573 10.388268 40 H 12.475706 11.500620 9.149965 8.438504 8.971479 41 H 10.040473 9.053742 6.726319 5.961540 6.531895 42 H 3.746705 3.333300 1.087783 2.178465 2.830914 43 H 4.104775 2.764598 1.092583 2.154850 3.495505 16 17 18 19 20 16 C 0.000000 17 C 1.387345 0.000000 18 C 2.434270 1.396377 0.000000 19 C 2.805096 2.397254 1.385358 0.000000 20 C 2.395599 2.723007 2.371170 1.369645 0.000000 21 C 3.551386 4.682812 4.984706 4.278507 3.001607 22 C 4.502069 5.671419 6.093062 5.497056 4.298262 23 C 6.447193 7.640247 8.240325 7.804448 6.668022 24 C 6.557757 7.642244 8.011387 7.407442 6.313440 25 C 7.865568 8.861475 9.111966 8.446730 7.431013 26 C 8.988614 10.023117 10.367452 9.769752 8.742480 27 C 10.215747 11.187567 11.441933 10.800033 9.829765 28 C 10.452932 11.321908 11.406526 10.672416 9.786615 29 C 9.511461 10.314073 10.283878 9.480490 8.639900 30 C 8.184230 9.043502 9.080602 8.296172 7.387221 31 C 11.813488 12.634812 12.658806 11.904775 11.071586 32 H 5.020745 5.271077 5.522985 5.429593 5.118730 33 H 4.326605 5.477786 6.378007 6.269889 5.260117 34 H 1.083507 2.130963 3.400427 3.887176 3.398204 35 H 3.398274 2.138774 1.090187 2.177624 3.378689 36 H 3.947391 4.858056 4.849110 3.904980 2.692605 37 H 7.305904 8.505565 9.184508 8.819132 7.697005 38 H 9.033337 10.137622 10.619176 10.108716 9.036406 39 H 11.097618 12.094980 12.409941 11.809480 10.826264 40 H 9.926750 10.630394 10.460356 9.593850 8.847016 41 H 7.517525 8.306133 8.229110 7.373027 6.506793 42 H 4.064571 5.019343 5.101991 4.184350 2.930512 43 H 4.462280 5.698146 6.162500 5.501008 4.184312 21 22 23 24 25 21 C 0.000000 22 C 1.381180 0.000000 23 C 3.789382 2.423945 0.000000 24 C 3.527367 2.224225 1.406252 0.000000 25 C 4.807418 3.607046 2.556249 1.471249 0.000000 26 C 6.023273 4.730200 3.020757 2.508056 1.401767 27 C 7.223154 5.988658 4.405763 3.777327 2.421694 28 C 7.419764 6.334668 5.219251 4.265385 2.794355 29 C 6.477826 5.553370 4.973151 3.757536 2.422230 30 C 5.111345 4.169150 3.798130 2.478866 1.402549 31 C 8.800163 7.748969 6.623691 5.695233 4.224226 32 H 6.611721 7.815103 9.846322 10.013186 11.359583 33 H 4.653954 5.269947 6.592836 7.204463 8.648429 34 H 3.879721 4.605704 6.253971 6.594536 7.965464 35 H 6.021365 7.089075 9.185727 8.924491 9.964688 36 H 1.085186 2.089277 4.458384 3.868195 4.928455 37 H 4.836066 3.487144 1.081722 2.240562 2.943233 38 H 6.204809 4.844487 2.715309 2.747702 2.168035 39 H 8.156980 6.876508 5.058933 4.653404 3.405168 40 H 6.960626 6.196140 5.918725 4.625582 3.406352 41 H 4.484540 3.782892 4.073443 2.669711 2.150293 42 H 2.694825 3.883940 6.081769 5.893448 7.089227 43 H 2.763705 3.469117 5.183974 5.361828 6.676211 26 27 28 29 30 26 C 0.000000 27 C 1.386179 0.000000 28 C 2.410793 1.401672 0.000000 29 C 2.793304 2.430465 1.402511 0.000000 30 C 2.418920 2.792060 2.409923 1.385083 0.000000 31 C 3.717226 2.450803 1.429872 2.452386 3.716963 32 H 12.487419 13.740523 13.969494 12.977335 11.647544 33 H 9.488723 10.841247 11.408690 10.727957 9.360722 34 H 8.973256 10.255108 10.632391 9.804601 8.458133 35 H 11.217738 12.246992 12.157655 11.016869 9.867609 36 H 6.254077 7.327845 7.319055 6.229002 4.929065 37 H 2.886628 4.219722 5.268209 5.307965 4.319228 38 H 1.084471 2.129366 3.385865 3.877641 3.409882 39 H 2.147590 1.084334 2.159133 3.412608 3.876382 40 H 3.877814 3.412450 2.159725 1.084523 2.147638 41 H 3.398101 3.876100 3.396121 2.145593 1.084098 42 H 8.284102 9.436626 9.555054 8.544813 7.258125 43 H 7.673948 8.926377 9.294697 8.495959 7.172212 31 32 33 34 35 31 C 0.000000 32 H 15.330600 0.000000 33 H 12.827017 4.165621 0.000000 34 H 12.019435 5.235879 3.875392 0.000000 35 H 13.367043 6.164187 7.359636 4.263802 0.000000 36 H 8.637047 6.802131 5.435533 4.512800 5.833328 37 H 6.599836 10.682665 7.199146 7.003469 10.114802 38 H 4.578240 12.479351 9.209992 8.889133 11.498586 39 H 2.673815 14.619372 11.551571 11.068676 13.217216 40 H 2.675598 13.327323 11.363720 10.320185 11.134434 41 H 4.595042 10.909680 8.943857 7.906099 9.001069 42 H 10.879012 4.589472 3.831000 4.536686 6.139957 43 H 10.669576 5.132561 2.758048 4.520004 7.245256 36 37 38 39 40 36 H 0.000000 37 H 5.537035 0.000000 38 H 6.607629 2.215765 0.000000 39 H 8.327745 4.661072 2.450854 0.000000 40 H 6.554515 6.333082 4.962114 4.307558 0.000000 41 H 4.123410 4.804288 4.304301 4.960431 2.477998 42 H 2.675253 7.055219 8.449673 10.364444 8.889590 43 H 3.312415 6.012070 7.627033 9.741899 9.035480 41 42 43 41 H 0.000000 42 H 6.529720 0.000000 43 H 6.672919 1.782091 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150420 0.0583498 0.0551650 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5104005306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.001654 -0.001096 0.000683 Rot= 1.000000 0.000021 -0.000016 -0.000068 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 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2153 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1769 1229. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54732830 A.U. after 8 cycles NFock= 8 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 -0.000042070 0.000016093 0.000019343 2 9 -0.000000992 -0.000006398 -0.000025496 3 9 -0.000011821 -0.000002248 -0.000008346 4 8 0.000026859 0.000040808 -0.000017562 5 1 -0.000022109 0.000006476 -0.000020417 6 7 0.000034272 0.000053244 -0.000014757 7 7 0.000026848 -0.000055400 -0.000021979 8 7 0.000004755 -0.000024212 0.000022504 9 7 -0.000010188 0.000009417 0.000018513 10 7 -0.000028458 -0.000008395 -0.000017990 11 6 -0.000028030 0.000036614 -0.000089261 12 6 -0.000039537 0.000005465 0.000077226 13 6 -0.000025715 -0.000017847 0.000016680 14 6 -0.000045251 -0.000018938 0.000013312 15 6 0.000037383 -0.000022520 0.000022977 16 6 0.000011414 0.000002249 0.000008057 17 6 -0.000017644 0.000050869 0.000025050 18 6 0.000002403 -0.000061814 -0.000004554 19 6 -0.000016724 0.000048828 -0.000005861 20 6 0.000035799 -0.000018787 0.000008221 21 6 0.000009456 0.000003415 -0.000018001 22 6 0.000023540 -0.000039457 0.000013719 23 6 0.000054983 -0.000013118 -0.000025019 24 6 -0.000041755 0.000030104 0.000019950 25 6 0.000004342 0.000015392 -0.000013854 26 6 0.000004516 0.000007456 -0.000023799 27 6 -0.000006175 0.000027124 0.000003787 28 6 -0.000021589 -0.000019361 -0.000025428 29 6 -0.000006716 -0.000005641 0.000021244 30 6 0.000021754 -0.000034167 -0.000016414 31 6 0.000061809 0.000020531 0.000047590 32 1 0.000005404 0.000002006 -0.000015053 33 1 -0.000005302 -0.000006054 0.000008530 34 1 -0.000011031 -0.000011606 0.000004771 35 1 -0.000008145 0.000004153 -0.000002874 36 1 -0.000000298 0.000002641 0.000011681 37 1 0.000002810 -0.000010464 0.000000061 38 1 -0.000000982 -0.000007986 -0.000002420 39 1 -0.000000060 -0.000001329 0.000003780 40 1 0.000001364 0.000000331 0.000003531 41 1 0.000002572 0.000004321 -0.000004486 42 1 0.000003327 0.000006310 -0.000001657 43 1 0.000014984 -0.000008104 0.000004704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089261 RMS 0.000024535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079450 RMS 0.000016803 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= -5.15D-07 DEPred=-6.25D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.05D-03 DXMaxT set to 1.36D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00561 0.00890 0.01143 0.01179 Eigenvalues --- 0.01277 0.01456 0.01556 0.01670 0.01709 Eigenvalues --- 0.01785 0.01821 0.01890 0.02020 0.02029 Eigenvalues --- 0.02064 0.02067 0.02123 0.02126 0.02135 Eigenvalues --- 0.02144 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02206 0.02235 0.02285 0.02297 0.02339 Eigenvalues --- 0.02430 0.02449 0.02504 0.02520 0.03506 Eigenvalues --- 0.04467 0.05458 0.06107 0.06780 0.07451 Eigenvalues --- 0.07868 0.08460 0.09375 0.11840 0.12892 Eigenvalues --- 0.15806 0.15885 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16024 0.16057 Eigenvalues --- 0.16265 0.17673 0.20262 0.22033 0.22148 Eigenvalues --- 0.22839 0.22971 0.23244 0.23566 0.23706 Eigenvalues --- 0.23841 0.24006 0.24568 0.24837 0.24943 Eigenvalues --- 0.25001 0.25116 0.25152 0.25629 0.25842 Eigenvalues --- 0.27198 0.27880 0.29960 0.32305 0.33533 Eigenvalues --- 0.34264 0.34443 0.34952 0.35089 0.35298 Eigenvalues --- 0.35349 0.35367 0.35440 0.35519 0.35636 Eigenvalues --- 0.35782 0.35817 0.35902 0.36267 0.37554 Eigenvalues --- 0.39724 0.41050 0.41560 0.42037 0.42351 Eigenvalues --- 0.43290 0.43710 0.44236 0.45338 0.45624 Eigenvalues --- 0.46309 0.46582 0.46670 0.46778 0.47952 Eigenvalues --- 0.48744 0.49452 0.51373 0.51876 0.52454 Eigenvalues --- 0.53568 0.53744 0.54190 0.55704 0.56733 Eigenvalues --- 0.59728 0.65568 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.47635793D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28888 0.01088 -0.21528 -0.08955 -0.00137 RFO-DIIS coefs: 0.01056 -0.00413 Iteration 1 RMS(Cart)= 0.00127908 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34981 -0.00002 0.00008 -0.00012 -0.00004 3.34977 R2 3.18112 -0.00002 -0.00002 -0.00012 -0.00013 3.18098 R3 2.54855 0.00002 -0.00005 0.00008 0.00003 2.54857 R4 2.59802 -0.00001 -0.00012 0.00013 0.00001 2.59803 R5 1.82748 0.00002 -0.00011 0.00008 -0.00003 1.82745 R6 2.66116 -0.00004 0.00031 -0.00025 0.00006 2.66121 R7 2.56888 -0.00001 0.00007 -0.00004 0.00002 2.56890 R8 2.49620 0.00008 -0.00008 0.00016 0.00009 2.49628 R9 2.55569 0.00005 -0.00004 0.00010 0.00006 2.55575 R10 2.49611 0.00000 -0.00003 0.00002 -0.00001 2.49610 R11 2.54541 -0.00004 0.00003 -0.00009 -0.00006 2.54535 R12 2.72465 0.00002 -0.00001 0.00007 0.00005 2.72470 R13 2.53750 0.00001 -0.00006 0.00008 0.00002 2.53752 R14 2.52730 -0.00002 0.00012 -0.00013 -0.00001 2.52729 R15 2.19737 -0.00001 0.00003 -0.00002 0.00001 2.19737 R16 2.04432 0.00001 -0.00004 0.00006 0.00002 2.04434 R17 2.04137 0.00001 -0.00004 0.00004 0.00001 2.04138 R18 2.92994 0.00000 -0.00004 0.00007 0.00003 2.92997 R19 2.05561 0.00001 -0.00003 0.00003 -0.00000 2.05561 R20 2.06468 0.00002 -0.00006 0.00007 0.00001 2.06470 R21 2.95555 -0.00004 -0.00003 -0.00024 -0.00028 2.95527 R22 2.79497 0.00001 -0.00000 0.00003 0.00003 2.79500 R23 2.64305 0.00000 -0.00007 0.00004 -0.00003 2.64302 R24 2.63841 0.00001 0.00014 -0.00007 0.00008 2.63849 R25 2.62170 0.00001 0.00001 0.00001 0.00001 2.62172 R26 2.04753 0.00001 -0.00001 0.00004 0.00003 2.04756 R27 2.63877 -0.00004 0.00013 -0.00018 -0.00005 2.63872 R28 2.61795 0.00002 -0.00007 0.00014 0.00007 2.61802 R29 2.06015 0.00001 -0.00002 0.00004 0.00001 2.06017 R30 2.58825 0.00004 -0.00014 0.00016 0.00002 2.58827 R31 2.61005 0.00002 0.00000 -0.00003 -0.00003 2.61003 R32 2.05070 0.00000 -0.00001 0.00002 0.00001 2.05071 R33 2.65743 0.00003 -0.00009 0.00015 0.00006 2.65749 R34 2.04416 0.00001 -0.00001 0.00003 0.00001 2.04417 R35 2.78026 -0.00003 0.00006 -0.00011 -0.00004 2.78021 R36 2.64896 -0.00001 0.00004 -0.00005 -0.00002 2.64894 R37 2.65043 -0.00002 0.00004 -0.00007 -0.00004 2.65040 R38 2.61950 0.00002 0.00000 0.00004 0.00004 2.61954 R39 2.04935 0.00001 -0.00005 0.00004 -0.00001 2.04934 R40 2.64878 -0.00002 0.00003 -0.00006 -0.00003 2.64875 R41 2.04909 0.00000 -0.00003 0.00002 -0.00001 2.04909 R42 2.65036 -0.00001 0.00004 -0.00004 -0.00000 2.65036 R43 2.70207 0.00002 -0.00008 0.00009 0.00001 2.70208 R44 2.61743 0.00002 -0.00003 0.00006 0.00003 2.61746 R45 2.04945 0.00000 -0.00002 0.00001 -0.00001 2.04944 R46 2.04865 0.00001 -0.00002 0.00003 0.00001 2.04866 A1 1.55396 0.00000 -0.00000 0.00001 0.00001 1.55396 A2 1.90738 -0.00002 0.00008 -0.00015 -0.00007 1.90730 A3 1.78753 0.00005 -0.00020 0.00031 0.00010 1.78764 A4 1.78553 0.00006 -0.00021 0.00036 0.00016 1.78568 A5 1.91559 -0.00002 0.00009 -0.00016 -0.00007 1.91552 A6 2.11306 0.00003 -0.00010 0.00019 0.00009 2.11315 A7 2.25405 -0.00001 0.00001 -0.00003 -0.00002 2.25403 A8 1.95778 -0.00000 0.00005 -0.00004 0.00001 1.95779 A9 2.01062 -0.00007 0.00025 -0.00042 -0.00017 2.01045 A10 2.15136 0.00003 -0.00013 0.00018 0.00006 2.15141 A11 2.12118 0.00004 -0.00012 0.00024 0.00011 2.12130 A12 1.92550 -0.00002 0.00007 -0.00009 -0.00002 1.92548 A13 2.21610 0.00001 0.00003 0.00005 0.00008 2.21619 A14 2.14158 0.00000 -0.00010 0.00003 -0.00007 2.14152 A15 1.95790 0.00000 -0.00002 0.00002 -0.00000 1.95790 A16 1.87877 -0.00000 0.00002 -0.00008 -0.00007 1.87871 A17 1.90757 -0.00000 0.00005 -0.00003 0.00003 1.90759 A18 1.92139 -0.00000 0.00010 -0.00005 0.00005 1.92145 A19 1.88457 0.00001 -0.00003 0.00008 0.00005 1.88462 A20 1.91354 -0.00000 -0.00012 0.00006 -0.00006 1.91348 A21 1.83576 0.00000 -0.00010 0.00003 -0.00007 1.83569 A22 1.95576 -0.00003 0.00014 -0.00026 -0.00012 1.95564 A23 1.95665 0.00002 -0.00029 0.00018 -0.00011 1.95654 A24 1.93365 0.00001 0.00010 0.00003 0.00013 1.93378 A25 1.93159 -0.00001 -0.00000 0.00001 0.00001 1.93160 A26 1.85231 0.00001 0.00015 0.00001 0.00016 1.85248 A27 2.09257 -0.00004 0.00013 -0.00011 0.00002 2.09259 A28 2.12995 0.00004 -0.00006 0.00016 0.00010 2.13005 A29 2.05943 -0.00000 -0.00007 -0.00003 -0.00010 2.05933 A30 2.07380 0.00001 0.00016 -0.00009 0.00006 2.07386 A31 2.13684 -0.00000 -0.00006 0.00008 0.00002 2.13686 A32 2.07115 -0.00000 -0.00008 0.00001 -0.00007 2.07108 A33 2.06370 0.00000 -0.00005 0.00003 -0.00002 2.06368 A34 2.08975 -0.00001 0.00015 -0.00009 0.00006 2.08981 A35 2.12866 0.00000 -0.00011 0.00008 -0.00003 2.12863 A36 2.07754 0.00001 -0.00011 0.00019 0.00008 2.07762 A37 2.06195 -0.00001 0.00000 -0.00009 -0.00009 2.06186 A38 2.14249 -0.00000 0.00011 -0.00009 0.00001 2.14251 A39 2.07318 -0.00002 0.00023 -0.00036 -0.00014 2.07304 A40 2.04663 0.00001 0.00007 -0.00012 -0.00004 2.04659 A41 2.08585 -0.00001 0.00004 -0.00010 -0.00006 2.08579 A42 2.15008 -0.00000 -0.00013 0.00024 0.00011 2.15020 A43 2.22982 0.00004 0.00004 -0.00001 0.00003 2.22986 A44 2.04147 -0.00001 -0.00003 0.00003 0.00001 2.04148 A45 2.01189 -0.00003 -0.00001 -0.00003 -0.00004 2.01185 A46 1.96694 0.00000 -0.00004 0.00004 -0.00000 1.96694 A47 2.19055 0.00003 0.00002 0.00001 0.00004 2.19058 A48 2.12436 -0.00003 0.00002 -0.00005 -0.00002 2.12434 A49 1.95054 0.00000 0.00005 -0.00000 0.00005 1.95059 A50 2.09885 -0.00001 -0.00006 -0.00001 -0.00006 2.09878 A51 2.23377 0.00001 0.00000 0.00001 0.00001 2.23378 A52 1.99551 -0.00001 -0.00006 -0.00001 -0.00007 1.99545 A53 2.10038 -0.00002 0.00003 -0.00004 -0.00001 2.10037 A54 2.18725 0.00002 0.00002 0.00005 0.00007 2.18732 A55 2.12219 0.00000 -0.00002 0.00003 0.00001 2.12220 A56 2.08034 -0.00000 0.00002 -0.00003 -0.00001 2.08032 A57 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A58 2.10484 -0.00000 0.00000 -0.00001 -0.00001 2.10484 A59 2.10934 -0.00000 0.00004 -0.00002 0.00003 2.10937 A60 2.06898 0.00000 -0.00004 0.00002 -0.00002 2.06896 A61 2.08929 0.00001 -0.00004 0.00004 0.00000 2.08929 A62 2.09893 -0.00000 -0.00002 0.00001 -0.00001 2.09892 A63 2.09497 -0.00000 0.00006 -0.00005 0.00001 2.09497 A64 2.09721 -0.00001 0.00006 -0.00006 0.00000 2.09721 A65 2.09238 0.00001 -0.00004 0.00004 -0.00000 2.09238 A66 2.09359 0.00000 -0.00002 0.00002 -0.00000 2.09359 A67 2.08836 0.00000 -0.00005 0.00004 -0.00001 2.08835 A68 2.09444 -0.00000 0.00006 -0.00005 0.00001 2.09445 A69 2.10038 0.00000 -0.00002 0.00002 0.00000 2.10039 A70 2.10601 0.00000 0.00002 -0.00001 0.00001 2.10602 A71 2.07959 0.00000 0.00002 -0.00001 0.00001 2.07960 A72 2.09758 -0.00000 -0.00004 0.00002 -0.00002 2.09756 A73 3.14192 -0.00000 -0.00018 0.00015 -0.00003 3.14188 A74 3.14228 -0.00006 0.00019 -0.00211 -0.00193 3.14035 D1 -0.00657 -0.00002 -0.00012 -0.00006 -0.00018 -0.00675 D2 3.08005 -0.00001 -0.00008 0.00015 0.00007 3.08012 D3 0.00101 0.00002 0.00004 0.00021 0.00025 0.00126 D4 3.13492 0.00000 0.00007 0.00005 0.00012 3.13503 D5 -2.88639 0.00001 0.00131 0.00020 0.00150 -2.88489 D6 -0.78417 0.00001 0.00144 0.00011 0.00155 -0.78262 D7 1.29657 0.00001 0.00153 0.00006 0.00160 1.29817 D8 0.00185 0.00002 0.00004 0.00007 0.00011 0.00196 D9 3.13615 -0.00000 0.00007 -0.00008 -0.00000 3.13614 D10 -0.00422 -0.00001 -0.00002 -0.00013 -0.00015 -0.00437 D11 3.13913 -0.00001 0.00012 -0.00011 0.00001 3.13914 D12 -0.00382 0.00001 0.00003 -0.00010 -0.00008 -0.00390 D13 -3.11466 0.00001 0.00012 -0.00002 0.00009 -3.11457 D14 0.00121 -0.00002 -0.00004 0.00002 -0.00002 0.00119 D15 -3.13323 0.00001 -0.00007 0.00016 0.00009 -3.13314 D16 0.00534 0.00001 -0.00000 0.00015 0.00015 0.00549 D17 -3.13792 -0.00000 -0.00013 0.00013 -0.00001 -3.13792 D18 3.11296 0.00000 -0.00011 0.00007 -0.00003 3.11293 D19 -0.03029 -0.00000 -0.00024 0.00005 -0.00019 -0.03049 D20 1.78160 -0.00001 -0.00000 -0.00016 -0.00017 1.78143 D21 -0.33476 -0.00000 -0.00013 -0.00006 -0.00019 -0.33494 D22 -2.41194 0.00000 -0.00002 -0.00007 -0.00009 -2.41203 D23 -1.32267 -0.00000 0.00011 -0.00007 0.00004 -1.32263 D24 2.84416 -0.00000 -0.00001 0.00003 0.00002 2.84418 D25 0.76698 0.00001 0.00009 0.00002 0.00012 0.76710 D26 0.01051 0.00001 0.00017 -0.00011 0.00006 0.01056 D27 -3.07848 -0.00000 0.00013 -0.00032 -0.00019 -3.07867 D28 -0.00989 0.00001 -0.00014 0.00028 0.00014 -0.00975 D29 -3.14109 -0.00000 -0.00014 0.00011 -0.00003 -3.14112 D30 1.14045 -0.00001 0.00041 0.00016 0.00057 1.14102 D31 -0.97629 0.00002 0.00025 0.00043 0.00068 -0.97560 D32 -3.02605 0.00001 0.00000 0.00039 0.00040 -3.02566 D33 -3.05106 -0.00002 0.00049 0.00003 0.00052 -3.05054 D34 1.11539 0.00001 0.00032 0.00031 0.00063 1.11602 D35 -0.93438 0.00000 0.00008 0.00027 0.00035 -0.93403 D36 -0.96257 -0.00002 0.00038 0.00012 0.00050 -0.96206 D37 -3.07930 0.00002 0.00022 0.00040 0.00062 -3.07869 D38 1.15411 0.00001 -0.00003 0.00036 0.00033 1.15444 D39 -0.04319 0.00002 -0.00033 0.00064 0.00031 -0.04289 D40 -3.13042 0.00001 -0.00032 0.00032 -0.00001 -3.13043 D41 2.00117 0.00000 -0.00030 0.00053 0.00023 2.00139 D42 -1.08606 0.00000 -0.00030 0.00021 -0.00009 -1.08615 D43 -2.18429 -0.00000 -0.00016 0.00057 0.00041 -2.18388 D44 1.01166 -0.00000 -0.00016 0.00025 0.00009 1.01176 D45 0.11386 0.00001 0.00002 -0.00031 -0.00029 0.11357 D46 -3.02482 0.00001 -0.00009 -0.00024 -0.00033 -3.02515 D47 -1.92973 -0.00000 0.00033 -0.00047 -0.00014 -1.92987 D48 1.21478 -0.00000 0.00023 -0.00040 -0.00018 1.21460 D49 2.25439 -0.00001 0.00012 -0.00052 -0.00040 2.25400 D50 -0.88428 -0.00001 0.00002 -0.00045 -0.00043 -0.88472 D51 -3.11106 -0.00000 -0.00020 -0.00011 -0.00030 -3.11137 D52 -0.02694 -0.00000 0.00003 -0.00014 -0.00010 -0.02704 D53 -0.02166 -0.00000 -0.00020 0.00021 0.00001 -0.02165 D54 3.06247 0.00000 0.00003 0.00018 0.00021 3.06267 D55 0.05262 -0.00000 0.00069 -0.00051 0.00018 0.05281 D56 -3.12700 0.00000 0.00035 0.00019 0.00054 -3.12646 D57 -3.03560 -0.00000 0.00069 -0.00082 -0.00013 -3.03572 D58 0.06797 0.00000 0.00035 -0.00013 0.00022 0.06819 D59 3.13948 -0.00001 0.00022 -0.00052 -0.00030 3.13917 D60 -0.05204 -0.00000 -0.00013 -0.00001 -0.00014 -0.05218 D61 0.05316 -0.00001 -0.00000 -0.00049 -0.00050 0.05266 D62 -3.13836 -0.00000 -0.00035 0.00001 -0.00033 -3.13869 D63 -3.10999 0.00001 -0.00003 0.00026 0.00023 -3.10977 D64 0.08271 0.00001 0.00002 0.00026 0.00028 0.08299 D65 0.08225 -0.00000 0.00032 -0.00026 0.00006 0.08231 D66 -3.00823 -0.00000 0.00038 -0.00026 0.00012 -3.00812 D67 -0.03640 0.00000 -0.00018 0.00034 0.00015 -0.03624 D68 3.05161 0.00000 -0.00024 0.00034 0.00009 3.05170 D69 3.06431 0.00000 -0.00051 0.00056 0.00005 3.06436 D70 -0.03844 -0.00001 -0.00016 -0.00015 -0.00031 -0.03875 D71 0.07611 -0.00001 -0.00024 -0.00017 -0.00041 0.07570 D72 -3.12511 0.00000 -0.00020 0.00007 -0.00013 -3.12524 D73 -3.06835 -0.00001 -0.00014 -0.00023 -0.00037 -3.06872 D74 0.01361 0.00000 -0.00010 0.00000 -0.00010 0.01351 D75 0.00480 -0.00002 0.00004 -0.00033 -0.00028 0.00451 D76 3.13539 -0.00001 0.00005 -0.00015 -0.00011 3.13529 D77 -3.12837 -0.00000 0.00002 -0.00015 -0.00014 -3.12851 D78 0.00222 0.00000 0.00002 0.00002 0.00004 0.00226 D79 -3.06448 -0.00001 -0.00080 -0.00049 -0.00129 -3.06577 D80 0.07679 -0.00001 -0.00080 -0.00048 -0.00128 0.07552 D81 0.08873 -0.00001 -0.00081 -0.00067 -0.00148 0.08725 D82 -3.05319 -0.00001 -0.00080 -0.00066 -0.00146 -3.05465 D83 -3.13893 0.00000 -0.00000 0.00000 0.00000 -3.13893 D84 0.00907 -0.00000 -0.00007 -0.00004 -0.00011 0.00896 D85 0.00298 0.00000 -0.00001 -0.00001 -0.00001 0.00297 D86 -3.13220 -0.00000 -0.00007 -0.00005 -0.00012 -3.13233 D87 3.13918 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 -0.00100 -0.00000 0.00002 -0.00001 0.00000 -0.00100 D89 -0.00272 -0.00000 0.00001 -0.00000 0.00001 -0.00272 D90 3.14027 0.00000 0.00002 -0.00000 0.00002 3.14029 D91 -0.00104 -0.00000 0.00001 -0.00002 -0.00001 -0.00106 D92 -3.14064 -0.00000 -0.00003 0.00001 -0.00002 -3.14065 D93 3.13429 0.00000 0.00007 0.00002 0.00009 3.13438 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 3.14109 0.00000 -0.00003 0.00010 0.00007 3.14116 D97 3.13841 0.00000 0.00002 0.00003 0.00005 3.13846 D98 -0.00250 0.00000 0.00001 0.00007 0.00008 -0.00242 D99 0.00145 -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 0.00004 -0.00006 -0.00003 -0.00015 D103 0.00053 0.00000 -0.00001 0.00004 0.00003 0.00055 D104 3.14070 0.00000 -0.00002 0.00004 0.00001 3.14072 D105 -3.14018 -0.00000 -0.00002 -0.00001 -0.00003 -3.14021 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 0.007208 0.000006 NO RMS Displacement 0.001279 0.000004 NO Predicted change in Energy=-2.213964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181680 5.355112 7.720255 2 9 0 -0.339372 7.436946 1.428105 3 9 0 2.937440 10.161995 4.812464 4 8 0 2.698619 5.929583 5.036463 5 1 0 1.751921 5.740823 4.978934 6 7 0 5.192602 6.066990 1.654606 7 7 0 4.922119 8.134729 2.533530 8 7 0 4.745349 7.187190 3.482228 9 7 0 1.868174 7.727800 8.747025 10 7 0 -0.078384 9.142229 15.960847 11 6 0 5.188050 7.412398 1.460103 12 6 0 4.906101 5.964700 2.940076 13 6 0 4.396355 7.544343 4.834848 14 6 0 2.890424 7.321639 5.129024 15 6 0 2.003205 8.105746 4.107413 16 6 0 1.189394 7.406437 3.210289 17 6 0 0.439061 8.123230 2.289444 18 6 0 0.426143 9.519428 2.273159 19 6 0 1.259672 10.209776 3.138011 20 6 0 2.038470 9.498236 4.011591 21 6 0 2.536829 7.844377 6.466670 22 6 0 2.186115 7.123014 7.591062 23 6 0 1.759008 5.503164 9.342889 24 6 0 1.635298 6.849840 9.728634 25 6 0 1.270763 7.319162 11.074501 26 6 0 1.108742 6.427846 12.144188 27 6 0 0.761849 6.892352 13.403336 28 6 0 0.572587 8.265826 13.609223 29 6 0 0.734729 9.166605 12.546519 30 6 0 1.081181 8.691634 11.292377 31 6 0 0.214194 8.749057 14.906373 32 1 0 5.392417 7.874386 0.503476 33 1 0 4.807300 5.054465 3.513356 34 1 0 1.162172 6.323904 3.172862 35 1 0 -0.279685 10.019308 1.609495 36 1 0 2.548048 8.922179 6.592590 37 1 0 1.609947 4.620336 9.949960 38 1 0 1.257144 5.362289 12.007699 39 1 0 0.638799 6.198066 14.227107 40 1 0 0.588168 10.228844 12.708824 41 1 0 1.207931 9.380206 10.464682 42 1 0 4.653772 8.591743 4.976123 43 1 0 4.970671 6.928069 5.530635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090902 0.000000 3 F 5.668558 5.442176 0.000000 4 O 2.792844 4.951947 4.245059 0.000000 5 H 2.801482 4.456314 4.580386 0.967046 0.000000 6 N 6.809149 5.703580 5.641533 4.204259 4.795397 7 N 6.491409 5.421453 3.638998 4.008902 4.664863 8 N 5.281078 5.489644 3.726598 2.861176 3.645919 9 N 2.604265 7.650127 4.748622 4.206126 4.261468 10 N 9.346523 14.634776 11.594031 11.720707 11.641391 11 C 7.242941 5.527570 4.885065 4.602865 5.194548 12 C 5.535718 5.654074 4.999875 3.044512 3.762435 13 C 4.245362 5.834770 2.996839 2.351682 3.204135 14 C 3.329268 4.913419 2.858329 1.408253 1.953893 15 C 4.544278 3.621278 2.366021 2.466256 2.532894 16 C 5.052955 2.348241 3.635345 2.791732 2.493755 17 C 6.339787 1.348647 4.094397 4.178971 3.825287 18 C 7.077732 2.374207 3.628715 5.068232 4.832883 19 C 6.739052 3.628954 2.370860 4.898442 4.858276 20 C 5.562389 4.071541 1.374817 3.771133 3.890503 21 C 2.809635 5.815984 2.875455 2.395434 2.693396 22 C 1.772622 6.667734 4.185750 2.865818 2.987004 23 C 1.683305 8.413473 6.604405 4.428319 4.370427 24 C 2.562485 8.552356 6.069158 4.898366 4.878849 25 C 3.992271 9.780560 7.076200 6.358270 6.314950 26 C 4.676873 10.860467 8.428652 7.300392 7.226793 27 C 6.056108 12.038083 9.445997 8.641907 8.560187 28 C 6.763238 12.243298 9.304352 9.136206 9.069088 29 C 6.317750 11.303297 8.102983 8.410476 8.368930 30 C 5.010343 10.044704 6.899053 7.027196 7.001196 31 C 8.187195 13.553294 10.549856 10.561104 10.486568 32 H 8.290806 5.822345 5.461451 5.620212 6.151019 33 H 4.968125 6.042577 5.592042 2.744490 3.457507 34 H 4.759909 2.556888 4.535506 2.447278 1.987381 35 H 8.071829 2.589412 4.541945 6.110667 5.812571 36 H 3.758966 6.100411 2.204000 3.376364 3.654960 37 H 2.416270 9.184506 7.672424 5.200172 5.097720 38 H 4.386000 10.898664 8.810901 7.141274 7.056318 39 H 6.740191 12.895971 10.470529 9.422466 9.326135 40 H 7.153906 11.658029 8.238692 9.044488 9.013759 41 H 4.968044 9.371773 5.962379 6.602614 6.605639 42 H 4.910935 6.233255 2.332010 3.303538 4.067984 43 H 3.879059 6.729507 3.886911 2.530494 3.474807 6 7 8 9 10 6 N 0.000000 7 N 2.263010 0.000000 8 N 2.189768 1.352444 0.000000 9 N 8.007030 6.935395 6.023993 0.000000 10 N 15.553421 14.363597 13.520596 7.604532 0.000000 11 C 1.359403 1.320881 2.082233 8.013757 15.524149 12 C 1.320976 2.207841 1.346941 6.786618 14.299729 13 C 3.595903 2.433320 1.441851 4.661598 12.098115 14 C 4.352671 3.394921 2.484102 3.781520 11.377906 15 C 4.510548 3.316325 2.958708 4.656939 12.079370 16 C 4.498882 3.862855 3.573071 5.587438 12.930466 17 C 5.217978 4.489712 4.565415 6.625638 13.719087 18 C 5.917859 4.711579 5.055365 6.870249 13.702176 19 C 5.901788 4.252615 4.626494 6.163726 12.936582 20 C 5.222775 3.515572 3.598382 5.058437 12.140532 21 C 5.776521 4.609068 3.770458 2.379224 9.932932 22 C 6.737630 5.838486 4.841107 1.342797 8.902723 23 C 8.439026 7.955991 6.789811 2.305641 7.772783 24 C 8.857606 8.013966 6.985973 1.337386 6.858005 25 C 10.280232 9.324469 8.350615 2.437422 5.387035 26 C 11.262302 10.479506 9.425024 3.715822 4.831565 27 C 12.583539 11.704873 10.695027 4.858308 3.508390 28 C 13.003549 11.899857 11.005973 5.060532 2.592677 29 C 12.170210 10.902245 10.107647 4.217938 3.509898 30 C 10.801813 9.580207 8.757164 2.833222 4.831380 31 C 14.407892 13.252517 12.388781 6.458806 1.162799 32 H 2.152140 2.100018 3.124723 8.966487 16.445893 33 H 2.151422 3.234389 2.133852 6.570882 13.982838 34 H 4.314565 4.221970 3.698666 5.791430 13.153497 35 H 6.750465 5.609299 6.064568 7.797990 14.379537 36 H 6.287245 4.767836 4.184815 2.555458 9.731948 37 H 9.151018 8.850135 7.632238 3.342165 7.709003 38 H 11.098241 10.529879 9.390500 4.074432 5.630183 39 H 13.372437 12.603064 11.545326 5.820888 3.491175 40 H 12.677444 11.256334 10.567114 4.856900 3.492946 41 H 10.221176 8.845880 8.128796 2.473199 5.649696 42 H 4.206803 2.499427 2.052530 4.767144 11.973324 43 H 3.976721 3.231258 2.076990 4.539849 11.797659 11 12 13 14 15 11 C 0.000000 12 C 2.089413 0.000000 13 C 3.468875 2.518982 0.000000 14 C 4.329932 3.270433 1.550473 0.000000 15 C 4.199074 3.791248 2.563494 1.563864 0.000000 16 C 4.364910 3.995689 3.597612 2.565587 1.398625 17 C 4.872985 5.003701 4.740714 3.836006 2.398304 18 C 5.270331 5.757681 5.121112 4.365652 2.801805 19 C 5.106158 5.599668 4.452254 3.868439 2.433007 20 C 4.558582 4.675182 3.170974 2.590764 1.396229 21 C 5.681664 4.645805 2.492129 1.479048 2.432933 22 C 6.832571 5.511051 3.558005 2.568489 3.624228 23 C 8.805784 7.149352 5.607536 4.726903 5.851775 24 C 9.017046 7.587235 5.661706 4.791069 5.771549 25 C 10.382219 9.012165 6.982356 6.162142 7.049503 26 C 11.478666 9.967453 8.092059 7.292858 8.258641 27 C 12.747648 11.292262 9.330259 8.554494 9.456610 28 C 13.024284 11.743306 9.598511 8.841812 9.610239 29 C 12.075509 10.951542 8.689598 7.941671 8.599590 30 C 10.732029 9.582647 7.348901 6.567889 7.267538 31 C 14.398892 13.151384 10.971665 10.237005 10.965032 32 H 1.081819 3.133755 4.456663 5.287834 4.952640 33 H 3.149710 1.080250 2.848633 3.380070 4.186427 34 H 4.508443 3.768318 3.835571 2.794441 2.180753 35 H 6.059243 6.715852 6.196265 5.451064 3.887532 36 H 5.965859 5.258132 2.899023 2.195672 2.671988 37 H 9.626844 7.861961 6.517535 5.672573 6.814550 38 H 11.441449 9.792833 8.128087 7.336404 8.396289 39 H 13.607596 12.069026 10.205206 9.439668 10.387927 40 H 12.474976 11.500257 9.149226 8.438341 8.971853 41 H 10.039725 9.053278 6.725436 5.961353 6.532349 42 H 3.746826 3.333243 1.087782 2.178517 2.831317 43 H 4.105005 2.764642 1.092590 2.154905 3.495474 16 17 18 19 20 16 C 0.000000 17 C 1.387352 0.000000 18 C 2.434234 1.396352 0.000000 19 C 2.805151 2.397320 1.385395 0.000000 20 C 2.395545 2.722965 2.371116 1.369655 0.000000 21 C 3.551252 4.682692 4.984609 4.278576 3.001837 22 C 4.501662 5.670960 6.092651 5.496913 4.298382 23 C 6.446371 7.639247 8.239417 7.803976 6.667941 24 C 6.557244 7.641600 8.010797 7.407197 6.313567 25 C 7.865117 8.860895 9.111430 8.446516 7.431179 26 C 8.987697 10.021914 10.366341 9.769186 8.742472 27 C 10.214954 11.186503 11.440938 10.799538 9.829815 28 C 10.452599 11.321465 11.406109 10.672268 9.786838 29 C 9.511577 10.314244 10.284047 9.480706 8.640296 30 C 8.184350 9.043683 9.080783 8.296403 7.387615 31 C 11.813214 12.634441 12.658455 11.904665 11.071834 32 H 5.021077 5.271369 5.522844 5.429032 5.117882 33 H 4.325837 5.476933 6.377187 6.269272 5.259445 34 H 1.083521 2.130936 3.400379 3.887251 3.398197 35 H 3.398210 2.138700 1.090194 2.177673 3.378672 36 H 3.947578 4.858313 4.849398 3.905372 2.693151 37 H 7.304957 8.504396 9.183451 8.818570 7.696868 38 H 9.032029 10.135903 10.617610 10.107893 9.036275 39 H 11.096557 12.093549 12.408607 11.808782 10.826216 40 H 9.927216 10.631055 10.461005 9.594360 8.847543 41 H 7.518133 8.306965 8.229923 7.373667 6.507389 42 H 4.065100 5.020113 5.102887 4.185283 2.931187 43 H 4.462163 5.698176 6.162712 5.501432 4.184622 21 22 23 24 25 21 C 0.000000 22 C 1.381167 0.000000 23 C 3.789317 2.423888 0.000000 24 C 3.527360 2.224238 1.406286 0.000000 25 C 4.807377 3.607033 2.556308 1.471226 0.000000 26 C 6.023305 4.730216 3.020788 2.508035 1.401758 27 C 7.223174 5.988678 4.405837 3.777322 2.421701 28 C 7.419699 6.334647 5.219339 4.265366 2.794359 29 C 6.477685 5.553317 4.973247 3.757513 2.422233 30 C 5.111184 4.169074 3.798196 2.478819 1.402530 31 C 8.800094 7.748952 6.623792 5.695221 4.224238 32 H 6.611730 7.815293 9.846806 10.013449 11.359703 33 H 4.654108 5.270408 6.593700 7.205182 8.649096 34 H 3.879522 4.605164 6.252925 6.593831 7.964812 35 H 6.021231 7.088571 9.184618 8.923738 9.963985 36 H 1.085190 2.089243 4.458296 3.868136 4.928351 37 H 4.835997 3.487086 1.081730 2.240606 2.943349 38 H 6.204946 4.844566 2.715313 2.747716 2.168040 39 H 8.157036 6.876540 5.058985 4.653394 3.405167 40 H 6.960420 6.196055 5.918821 4.625547 3.406346 41 H 4.484288 3.782784 4.073520 2.669675 2.150286 42 H 2.694760 3.883864 6.081746 5.893367 7.089035 43 H 2.763941 3.469454 5.184440 5.362278 6.676580 26 27 28 29 30 26 C 0.000000 27 C 1.386201 0.000000 28 C 2.410801 1.401657 0.000000 29 C 2.793305 2.430453 1.402510 0.000000 30 C 2.418899 2.792049 2.409928 1.385098 0.000000 31 C 3.717244 2.450796 1.429879 2.452389 3.716978 32 H 12.487935 13.740922 13.969416 12.976855 11.647104 33 H 9.489825 10.842288 11.409302 10.728167 9.360883 34 H 8.972087 10.254072 10.631854 9.804545 8.458087 35 H 11.216331 12.245707 12.157078 11.017015 9.867770 36 H 6.254082 7.327822 7.318906 6.228735 4.928778 37 H 2.886682 4.219850 5.268389 5.308171 4.319392 38 H 1.084466 2.129369 3.385857 3.877637 3.409866 39 H 2.147602 1.084330 2.159120 3.412595 3.876367 40 H 3.877808 3.412432 2.159722 1.084516 2.147649 41 H 3.398089 3.876093 3.396122 2.145597 1.084102 42 H 8.284373 9.436785 9.554722 8.544018 7.257303 43 H 7.674881 8.927199 9.294962 8.495697 7.171887 31 32 33 34 35 31 C 0.000000 32 H 15.330443 0.000000 33 H 12.827606 4.165777 0.000000 34 H 12.018956 5.236849 3.874839 0.000000 35 H 13.366540 6.164147 7.358789 4.263693 0.000000 36 H 8.636888 6.801883 5.435542 4.512895 5.833609 37 H 6.600037 10.683257 7.200098 7.002265 10.113504 38 H 4.578238 12.480315 9.211527 8.887523 11.496622 39 H 2.673808 14.620019 11.552864 11.067343 13.215507 40 H 2.675602 13.326470 11.363622 10.320495 11.135178 41 H 4.595049 10.908852 8.943625 7.906562 9.001988 42 H 10.878624 4.589637 3.830874 4.537192 6.140938 43 H 10.669795 5.132808 2.757988 4.519820 7.245504 36 37 38 39 40 36 H 0.000000 37 H 5.536951 0.000000 38 H 6.607773 2.215683 0.000000 39 H 8.327777 4.661152 2.450846 0.000000 40 H 6.554146 6.333303 4.962103 4.307542 0.000000 41 H 4.122960 4.804469 4.304298 4.960420 2.477996 42 H 2.675112 7.055211 8.450415 10.364864 8.888414 43 H 3.312601 6.012531 7.628519 9.743030 9.034813 41 42 43 41 H 0.000000 42 H 6.528382 0.000000 43 H 6.672032 1.782055 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150578 0.0583473 0.0551685 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5239308166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.001592 -0.001006 0.000575 Rot= 1.000000 0.000019 -0.000003 -0.000061 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2812 1237. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3091 2941. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54732846 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 -0.000012179 0.000013218 -0.000006979 2 9 -0.000005959 0.000002926 -0.000009447 3 9 -0.000005883 -0.000017398 -0.000007678 4 8 0.000039875 0.000037279 -0.000013055 5 1 -0.000030815 -0.000002380 -0.000002270 6 7 0.000014814 0.000013561 -0.000007628 7 7 0.000020070 0.000009221 0.000012257 8 7 -0.000003478 0.000000190 -0.000021890 9 7 -0.000015877 0.000007463 0.000021002 10 7 0.000042613 -0.000002783 -0.000009463 11 6 -0.000031803 -0.000020301 -0.000000461 12 6 -0.000005288 0.000003111 0.000022216 13 6 -0.000017126 0.000013161 -0.000002535 14 6 -0.000013647 -0.000075440 0.000023627 15 6 0.000004258 0.000047730 0.000009733 16 6 -0.000005429 -0.000020820 -0.000002116 17 6 0.000004167 0.000034489 0.000020495 18 6 -0.000002841 -0.000041515 -0.000006996 19 6 -0.000020973 0.000023101 -0.000027016 20 6 0.000032144 -0.000022499 0.000041982 21 6 0.000013407 0.000019731 -0.000024187 22 6 0.000009014 -0.000033439 0.000004890 23 6 0.000021548 -0.000015169 0.000006704 24 6 -0.000014252 0.000024675 -0.000004536 25 6 0.000008594 0.000003620 -0.000009764 26 6 -0.000009151 0.000011593 -0.000000553 27 6 0.000007988 0.000011971 -0.000014163 28 6 0.000035076 -0.000001003 -0.000006409 29 6 0.000006011 -0.000015074 0.000008788 30 6 0.000005622 -0.000007837 -0.000003550 31 6 -0.000074183 0.000005299 0.000019946 32 1 0.000000440 0.000000676 -0.000003783 33 1 -0.000003550 -0.000010691 -0.000003558 34 1 -0.000006547 -0.000002452 -0.000013921 35 1 -0.000002883 0.000009129 -0.000000531 36 1 0.000003027 0.000005676 0.000007274 37 1 0.000002164 -0.000005808 0.000000899 38 1 -0.000001403 -0.000008777 -0.000002907 39 1 0.000001950 -0.000002853 0.000006302 40 1 0.000002792 0.000004438 0.000004235 41 1 0.000001751 0.000001756 -0.000002374 42 1 -0.000001078 0.000012126 -0.000001407 43 1 0.000007015 -0.000009901 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075440 RMS 0.000018241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062686 RMS 0.000009759 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= -1.57D-07 DEPred=-2.21D-07 R= 7.08D-01 Trust test= 7.08D-01 RLast= 4.96D-03 DXMaxT set to 1.36D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00352 0.00873 0.01143 0.01180 Eigenvalues --- 0.01314 0.01465 0.01559 0.01702 0.01748 Eigenvalues --- 0.01785 0.01828 0.01979 0.02018 0.02052 Eigenvalues --- 0.02064 0.02067 0.02119 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02184 0.02202 0.02206 Eigenvalues --- 0.02233 0.02281 0.02292 0.02329 0.02383 Eigenvalues --- 0.02446 0.02503 0.02510 0.03274 0.03846 Eigenvalues --- 0.04520 0.05508 0.06315 0.07055 0.07462 Eigenvalues --- 0.07943 0.08461 0.09386 0.11841 0.12926 Eigenvalues --- 0.15774 0.15875 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16049 0.16209 Eigenvalues --- 0.16237 0.17687 0.20309 0.22034 0.22148 Eigenvalues --- 0.22951 0.23119 0.23227 0.23569 0.23730 Eigenvalues --- 0.23832 0.24023 0.24506 0.24864 0.24983 Eigenvalues --- 0.25023 0.25146 0.25189 0.25841 0.26000 Eigenvalues --- 0.27102 0.27897 0.30184 0.32477 0.34174 Eigenvalues --- 0.34353 0.34402 0.34957 0.35109 0.35307 Eigenvalues --- 0.35357 0.35380 0.35440 0.35519 0.35620 Eigenvalues --- 0.35787 0.35869 0.36038 0.36125 0.37661 Eigenvalues --- 0.39713 0.41040 0.41598 0.42082 0.42359 Eigenvalues --- 0.43209 0.44270 0.44380 0.45383 0.45607 Eigenvalues --- 0.46481 0.46610 0.46700 0.46837 0.48084 Eigenvalues --- 0.48787 0.49458 0.51482 0.52033 0.52579 Eigenvalues --- 0.53720 0.54008 0.54473 0.55823 0.56758 Eigenvalues --- 0.59701 0.64903 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.21938265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00720 0.30821 -0.14244 -0.16035 -0.01665 RFO-DIIS coefs: 0.00217 0.00307 -0.00121 Iteration 1 RMS(Cart)= 0.00074678 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34977 -0.00001 0.00002 -0.00007 -0.00005 3.34972 R2 3.18098 0.00001 -0.00005 -0.00001 -0.00006 3.18092 R3 2.54857 0.00001 -0.00002 0.00004 0.00002 2.54860 R4 2.59803 -0.00002 -0.00005 0.00005 -0.00000 2.59802 R5 1.82745 0.00003 -0.00007 0.00008 0.00001 1.82746 R6 2.66121 -0.00003 0.00017 -0.00019 -0.00002 2.66120 R7 2.56890 -0.00001 0.00004 -0.00004 0.00000 2.56890 R8 2.49628 0.00001 -0.00002 0.00006 0.00004 2.49632 R9 2.55575 -0.00000 -0.00001 0.00002 0.00002 2.55576 R10 2.49610 0.00000 -0.00002 0.00002 -0.00000 2.49610 R11 2.54535 -0.00000 -0.00000 -0.00003 -0.00003 2.54532 R12 2.72470 -0.00000 0.00001 0.00001 0.00002 2.72472 R13 2.53752 0.00001 -0.00002 0.00004 0.00002 2.53754 R14 2.52729 -0.00002 0.00006 -0.00009 -0.00003 2.52727 R15 2.19737 -0.00002 0.00002 -0.00002 -0.00000 2.19737 R16 2.04434 0.00000 -0.00002 0.00003 0.00001 2.04435 R17 2.04138 0.00001 -0.00002 0.00003 0.00001 2.04139 R18 2.92997 -0.00000 -0.00001 0.00002 0.00001 2.92997 R19 2.05561 0.00001 -0.00001 0.00002 0.00001 2.05562 R20 2.06470 0.00001 -0.00003 0.00005 0.00001 2.06471 R21 2.95527 0.00000 -0.00009 -0.00001 -0.00009 2.95518 R22 2.79500 -0.00000 -0.00002 0.00002 0.00000 2.79500 R23 2.64302 0.00003 -0.00005 0.00006 0.00002 2.64303 R24 2.63849 -0.00003 0.00006 -0.00005 0.00001 2.63850 R25 2.62172 0.00000 0.00001 0.00000 0.00001 2.62172 R26 2.04756 0.00000 -0.00001 0.00002 0.00002 2.04757 R27 2.63872 -0.00003 0.00006 -0.00011 -0.00005 2.63867 R28 2.61802 0.00000 -0.00001 0.00005 0.00004 2.61806 R29 2.06017 0.00001 -0.00001 0.00003 0.00001 2.06018 R30 2.58827 0.00004 -0.00007 0.00011 0.00005 2.58832 R31 2.61003 0.00001 -0.00002 0.00001 -0.00001 2.61002 R32 2.05071 0.00001 -0.00000 0.00001 0.00001 2.05072 R33 2.65749 0.00002 -0.00003 0.00008 0.00006 2.65755 R34 2.04417 0.00000 -0.00001 0.00002 0.00001 2.04419 R35 2.78021 -0.00001 0.00003 -0.00006 -0.00004 2.78018 R36 2.64894 -0.00001 0.00002 -0.00003 -0.00001 2.64893 R37 2.65040 -0.00001 0.00001 -0.00003 -0.00002 2.65038 R38 2.61954 -0.00000 0.00001 0.00000 0.00001 2.61955 R39 2.04934 0.00001 -0.00003 0.00004 0.00001 2.04935 R40 2.64875 -0.00001 0.00001 -0.00002 -0.00002 2.64873 R41 2.04909 0.00001 -0.00002 0.00002 0.00000 2.04909 R42 2.65036 -0.00001 0.00002 -0.00003 -0.00001 2.65035 R43 2.70208 0.00002 -0.00004 0.00007 0.00003 2.70211 R44 2.61746 0.00001 -0.00001 0.00003 0.00002 2.61747 R45 2.04944 0.00000 -0.00002 0.00002 0.00000 2.04944 R46 2.04866 0.00000 -0.00001 0.00002 0.00001 2.04866 A1 1.55396 -0.00000 0.00000 0.00000 0.00000 1.55396 A2 1.90730 -0.00001 0.00003 -0.00006 -0.00003 1.90727 A3 1.78764 0.00000 -0.00008 0.00011 0.00003 1.78767 A4 1.78568 -0.00001 -0.00006 0.00009 0.00003 1.78572 A5 1.91552 0.00001 0.00002 -0.00002 0.00000 1.91552 A6 2.11315 0.00000 -0.00002 0.00006 0.00003 2.11318 A7 2.25403 -0.00001 -0.00000 -0.00004 -0.00004 2.25399 A8 1.95779 -0.00000 0.00002 -0.00003 -0.00001 1.95778 A9 2.01045 0.00000 0.00008 -0.00012 -0.00005 2.01040 A10 2.15141 -0.00000 -0.00005 0.00006 0.00001 2.15142 A11 2.12130 -0.00000 -0.00003 0.00007 0.00003 2.12133 A12 1.92548 -0.00001 0.00004 -0.00006 -0.00002 1.92545 A13 2.21619 -0.00000 0.00004 -0.00002 0.00002 2.21621 A14 2.14152 0.00001 -0.00007 0.00008 0.00000 2.14152 A15 1.95790 -0.00000 0.00000 -0.00002 -0.00002 1.95788 A16 1.87871 0.00000 -0.00001 0.00001 -0.00001 1.87870 A17 1.90759 -0.00001 0.00004 -0.00008 -0.00003 1.90756 A18 1.92145 -0.00000 0.00007 -0.00004 0.00003 1.92148 A19 1.88462 0.00000 -0.00002 0.00006 0.00003 1.88466 A20 1.91348 0.00000 -0.00008 0.00008 -0.00001 1.91347 A21 1.83569 0.00000 -0.00003 0.00003 -0.00000 1.83568 A22 1.95564 0.00000 0.00013 -0.00014 -0.00001 1.95563 A23 1.95654 0.00002 -0.00024 0.00029 0.00005 1.95659 A24 1.93378 -0.00000 0.00005 -0.00005 -0.00000 1.93377 A25 1.93160 -0.00001 -0.00001 -0.00003 -0.00005 1.93156 A26 1.85248 -0.00001 0.00010 -0.00009 0.00001 1.85249 A27 2.09259 0.00002 0.00012 -0.00009 0.00003 2.09262 A28 2.13005 -0.00002 -0.00006 0.00007 0.00001 2.13006 A29 2.05933 0.00000 -0.00006 0.00002 -0.00004 2.05929 A30 2.07386 -0.00001 0.00009 -0.00009 0.00000 2.07386 A31 2.13686 0.00002 -0.00003 0.00009 0.00006 2.13693 A32 2.07108 -0.00001 -0.00005 -0.00001 -0.00006 2.07102 A33 2.06368 0.00000 -0.00003 0.00003 -0.00001 2.06367 A34 2.08981 -0.00001 0.00009 -0.00009 0.00000 2.08981 A35 2.12863 0.00001 -0.00007 0.00008 0.00001 2.12864 A36 2.07762 0.00000 -0.00003 0.00008 0.00005 2.07767 A37 2.06186 0.00000 -0.00003 0.00000 -0.00003 2.06183 A38 2.14251 -0.00001 0.00006 -0.00008 -0.00002 2.14249 A39 2.07304 -0.00001 0.00006 -0.00015 -0.00009 2.07295 A40 2.04659 -0.00001 -0.00002 -0.00003 -0.00005 2.04654 A41 2.08579 0.00001 0.00003 -0.00005 -0.00002 2.08577 A42 2.15020 -0.00000 -0.00002 0.00008 0.00007 2.15026 A43 2.22986 0.00002 -0.00004 0.00008 0.00005 2.22991 A44 2.04148 -0.00001 0.00001 -0.00000 0.00000 2.04148 A45 2.01185 -0.00002 0.00003 -0.00008 -0.00005 2.01180 A46 1.96694 0.00001 -0.00002 0.00004 0.00002 1.96695 A47 2.19058 0.00002 -0.00002 0.00006 0.00004 2.19063 A48 2.12434 -0.00002 0.00004 -0.00009 -0.00005 2.12429 A49 1.95059 -0.00001 0.00004 -0.00003 0.00001 1.95060 A50 2.09878 -0.00000 -0.00004 0.00001 -0.00004 2.09875 A51 2.23378 0.00001 0.00000 0.00002 0.00002 2.23380 A52 1.99545 0.00000 -0.00005 0.00003 -0.00002 1.99542 A53 2.10037 -0.00001 0.00003 -0.00005 -0.00002 2.10034 A54 2.18732 0.00001 0.00002 0.00003 0.00005 2.18737 A55 2.12220 0.00000 -0.00001 0.00001 0.00000 2.12220 A56 2.08032 0.00000 0.00000 -0.00000 -0.00000 2.08032 A57 2.08066 -0.00000 0.00000 -0.00000 0.00000 2.08066 A58 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10483 A59 2.10937 -0.00000 0.00003 -0.00002 0.00001 2.10938 A60 2.06896 0.00000 -0.00003 0.00002 -0.00001 2.06896 A61 2.08929 0.00001 -0.00002 0.00003 0.00001 2.08930 A62 2.09892 -0.00000 -0.00001 0.00001 -0.00001 2.09892 A63 2.09497 -0.00000 0.00003 -0.00004 -0.00000 2.09497 A64 2.09721 -0.00001 0.00003 -0.00004 -0.00001 2.09721 A65 2.09238 0.00000 -0.00002 0.00003 0.00001 2.09239 A66 2.09359 0.00000 -0.00001 0.00001 -0.00000 2.09359 A67 2.08835 0.00000 -0.00003 0.00003 0.00000 2.08835 A68 2.09445 -0.00000 0.00003 -0.00004 -0.00000 2.09445 A69 2.10039 0.00000 -0.00001 0.00001 0.00000 2.10039 A70 2.10602 -0.00000 0.00001 -0.00001 0.00000 2.10602 A71 2.07960 0.00000 0.00001 -0.00001 0.00001 2.07961 A72 2.09756 0.00000 -0.00003 0.00002 -0.00001 2.09755 A73 3.14188 0.00000 -0.00006 0.00006 0.00000 3.14188 A74 3.14035 0.00006 0.00036 0.00103 0.00138 3.14174 D1 -0.00675 -0.00001 0.00013 -0.00037 -0.00024 -0.00699 D2 3.08012 -0.00000 0.00015 -0.00019 -0.00004 3.08009 D3 0.00126 0.00001 -0.00017 0.00047 0.00030 0.00156 D4 3.13503 0.00000 -0.00000 0.00013 0.00013 3.13516 D5 -2.88489 0.00000 0.00082 -0.00017 0.00065 -2.88424 D6 -0.78262 -0.00000 0.00094 -0.00030 0.00064 -0.78198 D7 1.29817 -0.00000 0.00099 -0.00031 0.00068 1.29885 D8 0.00196 0.00001 -0.00008 0.00036 0.00028 0.00224 D9 3.13614 -0.00000 0.00004 -0.00009 -0.00005 3.13609 D10 -0.00437 -0.00001 0.00006 -0.00021 -0.00014 -0.00452 D11 3.13914 -0.00001 0.00010 -0.00020 -0.00010 3.13904 D12 -0.00390 0.00001 -0.00002 0.00020 0.00017 -0.00373 D13 -3.11457 0.00001 0.00005 0.00016 0.00021 -3.11436 D14 0.00119 -0.00001 0.00007 -0.00035 -0.00028 0.00090 D15 -3.13314 0.00000 -0.00005 0.00009 0.00004 -3.13310 D16 0.00549 -0.00000 -0.00003 0.00001 -0.00002 0.00547 D17 -3.13792 -0.00000 -0.00006 0.00001 -0.00006 -3.13798 D18 3.11293 -0.00000 -0.00011 0.00005 -0.00005 3.11288 D19 -0.03049 -0.00000 -0.00014 0.00005 -0.00009 -0.03058 D20 1.78143 0.00000 -0.00003 0.00002 -0.00001 1.78142 D21 -0.33494 0.00000 -0.00011 0.00008 -0.00003 -0.33498 D22 -2.41203 0.00000 -0.00003 0.00002 -0.00000 -2.41203 D23 -1.32263 -0.00000 0.00006 -0.00003 0.00003 -1.32260 D24 2.84418 0.00000 -0.00002 0.00003 0.00001 2.84419 D25 0.76710 -0.00000 0.00006 -0.00002 0.00004 0.76713 D26 0.01056 0.00000 -0.00004 0.00016 0.00011 0.01067 D27 -3.07867 -0.00000 -0.00007 -0.00002 -0.00009 -3.07876 D28 -0.00975 0.00000 -0.00009 0.00021 0.00012 -0.00963 D29 -3.14112 0.00000 -0.00005 0.00002 -0.00002 -3.14114 D30 1.14102 -0.00001 0.00007 -0.00009 -0.00002 1.14100 D31 -0.97560 -0.00001 -0.00010 0.00009 -0.00001 -0.97561 D32 -3.02566 0.00001 -0.00024 0.00026 0.00001 -3.02564 D33 -3.05054 -0.00001 0.00010 -0.00012 -0.00003 -3.05056 D34 1.11602 -0.00001 -0.00007 0.00006 -0.00001 1.11602 D35 -0.93403 0.00001 -0.00021 0.00022 0.00001 -0.93402 D36 -0.96206 -0.00000 0.00003 -0.00002 0.00001 -0.96206 D37 -3.07869 -0.00000 -0.00014 0.00016 0.00002 -3.07866 D38 1.15444 0.00002 -0.00028 0.00033 0.00004 1.15449 D39 -0.04289 0.00000 0.00004 0.00005 0.00009 -0.04280 D40 -3.13043 0.00001 0.00002 0.00002 0.00004 -3.13039 D41 2.00139 0.00000 0.00011 -0.00004 0.00008 2.00147 D42 -1.08615 0.00001 0.00010 -0.00007 0.00003 -1.08612 D43 -2.18388 -0.00001 0.00019 -0.00016 0.00002 -2.18386 D44 1.01176 -0.00001 0.00017 -0.00019 -0.00002 1.01173 D45 0.11357 -0.00000 -0.00013 -0.00013 -0.00026 0.11331 D46 -3.02515 -0.00000 -0.00015 -0.00007 -0.00022 -3.02536 D47 -1.92987 -0.00001 0.00007 -0.00032 -0.00026 -1.93013 D48 1.21460 -0.00001 0.00005 -0.00026 -0.00022 1.21438 D49 2.25400 0.00000 -0.00004 -0.00019 -0.00023 2.25377 D50 -0.88472 0.00001 -0.00006 -0.00013 -0.00019 -0.88491 D51 -3.11137 0.00000 -0.00016 0.00006 -0.00009 -3.11146 D52 -0.02704 -0.00000 0.00002 -0.00007 -0.00005 -0.02709 D53 -0.02165 -0.00000 -0.00014 0.00009 -0.00005 -0.02170 D54 3.06267 -0.00000 0.00003 -0.00004 -0.00000 3.06267 D55 0.05281 0.00000 0.00038 -0.00025 0.00013 0.05293 D56 -3.12646 -0.00000 0.00031 -0.00017 0.00014 -3.12632 D57 -3.03572 0.00000 0.00036 -0.00028 0.00008 -3.03565 D58 0.06819 -0.00000 0.00029 -0.00019 0.00009 0.06829 D59 3.13917 -0.00000 0.00009 -0.00026 -0.00016 3.13901 D60 -0.05218 0.00000 -0.00010 0.00010 -0.00000 -0.05218 D61 0.05266 -0.00000 -0.00007 -0.00014 -0.00021 0.05245 D62 -3.13869 0.00000 -0.00027 0.00022 -0.00005 -3.13874 D63 -3.10977 0.00000 0.00001 0.00017 0.00018 -3.10959 D64 0.08299 0.00000 0.00002 0.00014 0.00016 0.08315 D65 0.08231 -0.00000 0.00021 -0.00020 0.00001 0.08233 D66 -3.00812 -0.00000 0.00022 -0.00022 -0.00000 -3.00812 D67 -0.03624 -0.00000 -0.00008 0.00011 0.00003 -0.03621 D68 3.05170 0.00000 -0.00009 0.00014 0.00004 3.05174 D69 3.06436 -0.00000 -0.00025 0.00018 -0.00007 3.06429 D70 -0.03875 0.00000 -0.00018 0.00009 -0.00009 -0.03883 D71 0.07570 0.00000 -0.00021 0.00008 -0.00012 0.07558 D72 -3.12524 0.00001 -0.00018 0.00029 0.00011 -3.12514 D73 -3.06872 -0.00000 -0.00019 0.00003 -0.00016 -3.06889 D74 0.01351 0.00001 -0.00016 0.00023 0.00007 0.01358 D75 0.00451 -0.00001 0.00019 -0.00050 -0.00031 0.00420 D76 3.13529 -0.00001 0.00014 -0.00030 -0.00016 3.13513 D77 -3.12851 -0.00000 0.00000 -0.00012 -0.00012 -3.12863 D78 0.00226 0.00000 -0.00004 0.00007 0.00003 0.00229 D79 -3.06577 -0.00001 -0.00065 -0.00031 -0.00096 -3.06673 D80 0.07552 -0.00001 -0.00065 -0.00027 -0.00092 0.07459 D81 0.08725 -0.00001 -0.00060 -0.00052 -0.00112 0.08613 D82 -3.05465 -0.00001 -0.00060 -0.00048 -0.00108 -3.05573 D83 -3.13893 0.00000 -0.00001 0.00002 0.00000 -3.13893 D84 0.00896 -0.00000 -0.00006 -0.00001 -0.00007 0.00889 D85 0.00297 -0.00000 -0.00001 -0.00002 -0.00003 0.00294 D86 -3.13233 -0.00000 -0.00006 -0.00005 -0.00011 -3.13243 D87 3.13918 -0.00000 0.00001 -0.00001 -0.00000 3.13917 D88 -0.00100 -0.00000 0.00002 -0.00002 -0.00001 -0.00101 D89 -0.00272 0.00000 0.00001 0.00002 0.00003 -0.00269 D90 3.14029 0.00000 0.00001 0.00001 0.00003 3.14032 D91 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00103 D92 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14067 D93 3.13438 0.00000 0.00006 0.00005 0.00010 3.13448 D94 -0.00521 0.00000 0.00003 0.00002 0.00006 -0.00516 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14116 -0.00000 -0.00002 -0.00005 -0.00008 3.14109 D97 3.13846 -0.00000 0.00002 0.00000 0.00002 3.13848 D98 -0.00242 -0.00000 0.00000 -0.00003 -0.00003 -0.00245 D99 0.00139 0.00000 0.00001 0.00002 0.00003 0.00142 D100 -3.14103 0.00000 0.00002 -0.00001 0.00001 -3.14102 D101 -3.14091 0.00000 0.00002 0.00006 0.00008 -3.14083 D102 -0.00015 0.00000 0.00003 0.00003 0.00006 -0.00009 D103 0.00055 -0.00000 -0.00001 -0.00002 -0.00003 0.00053 D104 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14069 D105 -3.14021 0.00000 -0.00001 0.00000 -0.00001 -3.14022 D106 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004480 0.000006 NO RMS Displacement 0.000747 0.000004 NO Predicted change in Energy=-1.036822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181603 5.354958 7.720278 2 9 0 -0.339421 7.436417 1.428363 3 9 0 2.937252 10.161852 4.812493 4 8 0 2.699128 5.929472 5.036428 5 1 0 1.752485 5.740581 4.978346 6 7 0 5.192770 6.067464 1.654474 7 7 0 4.922006 8.135118 2.533427 8 7 0 4.745497 7.187543 3.482149 9 7 0 1.868301 7.727678 8.747039 10 7 0 -0.077573 9.142652 15.960882 11 6 0 5.187757 7.412861 1.459906 12 6 0 4.906424 5.965095 2.939994 13 6 0 4.396518 7.544586 4.834813 14 6 0 2.890646 7.321553 5.129058 15 6 0 2.003244 8.105493 4.107555 16 6 0 1.189446 7.406090 3.210479 17 6 0 0.438850 8.122808 2.289784 18 6 0 0.425645 9.518978 2.273594 19 6 0 1.259149 10.209504 3.138363 20 6 0 2.038234 9.497999 4.011754 21 6 0 2.537068 7.844209 6.466742 22 6 0 2.186320 7.122838 7.591114 23 6 0 1.759125 5.503051 9.342927 24 6 0 1.635291 6.849758 9.728633 25 6 0 1.270689 7.319153 11.074436 26 6 0 1.107412 6.427784 12.143879 27 6 0 0.760471 6.892376 13.402989 28 6 0 0.572395 8.265974 13.609071 29 6 0 0.735798 9.166803 12.546609 30 6 0 1.082288 8.691747 11.292500 31 6 0 0.213860 8.749288 14.906166 32 1 0 5.391926 7.874883 0.503247 33 1 0 4.807894 5.054839 3.513298 34 1 0 1.162353 6.323550 3.172947 35 1 0 -0.280386 10.018735 1.610041 36 1 0 2.548288 8.922009 6.592733 37 1 0 1.610100 4.620212 9.950002 38 1 0 1.254788 5.362101 12.007231 39 1 0 0.636428 6.198040 14.226571 40 1 0 0.590161 10.229146 12.709067 41 1 0 1.209984 9.380370 10.464989 42 1 0 4.653754 8.592037 4.976102 43 1 0 4.971034 6.928395 5.530520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090574 0.000000 3 F 5.668549 5.442142 0.000000 4 O 2.793018 4.951949 4.244984 0.000000 5 H 2.801971 4.455818 4.580263 0.967050 0.000000 6 N 6.809462 5.703534 5.641317 4.204153 4.794845 7 N 6.491727 5.421435 3.638823 4.008874 4.664472 8 N 5.281444 5.489660 3.726403 2.861145 3.645604 9 N 2.604265 7.649960 4.748527 4.206239 4.262043 10 N 9.346553 14.634682 11.593728 11.720849 11.642134 11 C 7.243216 5.527318 4.884829 4.602741 5.193942 12 C 5.536066 5.654088 4.999665 3.044415 3.761997 13 C 4.245731 5.834786 2.996671 2.351675 3.204052 14 C 3.329363 4.913418 2.858265 1.408244 1.953867 15 C 4.544120 3.621299 2.365992 2.466197 2.532581 16 C 5.052703 2.348253 3.635312 2.791708 2.493248 17 C 6.339437 1.348660 4.094358 4.178952 3.824789 18 C 7.077345 2.374195 3.628699 5.068188 4.832439 19 C 6.738804 3.628986 2.370867 4.898456 4.858002 20 C 5.562238 4.071519 1.374815 3.771090 3.890262 21 C 2.809640 5.815991 2.875440 2.395471 2.693723 22 C 1.772598 6.667623 4.185719 2.865923 2.987541 23 C 1.683273 8.413211 6.604335 4.428473 4.371044 24 C 2.562494 8.552084 6.069061 4.898516 4.879470 25 C 3.992267 9.780231 7.076037 6.358395 6.315562 26 C 4.676867 10.859693 8.428570 7.300529 7.227255 27 C 6.056111 12.037334 9.445871 8.642044 8.560685 28 C 6.763243 12.242925 9.304123 9.136326 9.069710 29 C 6.317752 11.303350 8.102659 8.410576 8.369662 30 C 5.010332 10.044815 6.898739 7.027288 7.001934 31 C 8.187214 13.552894 10.549618 10.561233 10.487196 32 H 8.291063 5.822064 5.461249 5.620099 6.150389 33 H 4.968516 6.042659 5.591850 2.744413 3.457186 34 H 4.759755 2.556828 4.535520 2.447353 1.986850 35 H 8.071382 2.589374 4.541957 6.110622 5.812112 36 H 3.758945 6.100538 2.204032 3.376406 3.655274 37 H 2.416223 9.184224 7.672359 5.200322 5.098319 38 H 4.386001 10.897557 8.810934 7.141437 7.056640 39 H 6.740193 12.894960 10.470457 9.422611 9.326549 40 H 7.153909 11.658376 8.238279 9.044574 9.014558 41 H 4.968040 9.372311 5.961953 6.602690 6.606483 42 H 4.911284 6.233274 2.331837 3.303552 4.067944 43 H 3.879648 6.729541 3.886782 2.530520 3.474889 6 7 8 9 10 6 N 0.000000 7 N 2.262977 0.000000 8 N 2.189755 1.352452 0.000000 9 N 8.007052 6.935423 6.024041 0.000000 10 N 15.553347 14.363407 13.520475 7.604480 0.000000 11 C 1.359403 1.320881 2.082266 8.013751 15.523987 12 C 1.320998 2.207835 1.346925 6.786653 14.299672 13 C 3.595895 2.433360 1.441862 4.661643 12.097963 14 C 4.352614 3.394939 2.484097 3.781522 11.377835 15 C 4.510459 3.316312 2.958668 4.656798 12.079192 16 C 4.498853 3.862886 3.573104 5.587285 12.930343 17 C 5.218028 4.489789 4.565487 6.625376 13.718809 18 C 5.917917 4.711670 5.055424 6.869898 13.701704 19 C 5.901847 4.252710 4.626561 6.163422 12.936073 20 C 5.222685 3.515542 3.598328 5.058244 12.140205 21 C 5.776461 4.609070 3.770433 2.379198 9.932824 22 C 6.737674 5.838569 4.841195 1.342807 8.902690 23 C 8.439241 7.956185 6.790040 2.305638 7.772869 24 C 8.857747 8.014090 6.986132 1.337372 6.858002 25 C 10.280326 9.324523 8.350714 2.437377 5.387051 26 C 11.262663 10.479833 9.425415 3.715804 4.831585 27 C 12.583853 11.705134 10.695355 4.858281 3.508401 28 C 13.003604 11.899837 11.006014 5.060484 2.592689 29 C 12.170008 10.901950 10.107403 4.217864 3.509903 30 C 10.801596 9.579908 8.756901 2.833129 4.831395 31 C 14.407951 13.252491 12.388823 6.458770 1.162796 32 H 2.152151 2.100042 3.124766 8.966477 16.445702 33 H 2.151457 3.234392 2.133844 6.570945 13.982859 34 H 4.314580 4.222055 3.698785 5.791411 13.153556 35 H 6.750553 5.609415 6.064647 7.797598 14.378988 36 H 6.287139 4.767777 4.184714 2.555356 9.731703 37 H 9.151275 8.850359 7.632497 3.342174 7.709175 38 H 11.098866 10.530483 9.391183 4.074458 5.630196 39 H 13.372918 12.603494 11.545829 5.820874 3.491185 40 H 12.677051 11.255819 10.566654 4.856815 3.492942 41 H 10.220719 8.845305 8.128247 2.473080 5.649704 42 H 4.206807 2.499479 2.052539 4.767162 11.973054 43 H 3.976695 3.231277 2.076981 4.540022 11.797619 11 12 13 14 15 11 C 0.000000 12 C 2.089458 0.000000 13 C 3.468920 2.518955 0.000000 14 C 4.329865 3.270373 1.550476 0.000000 15 C 4.198917 3.791168 2.563452 1.563814 0.000000 16 C 4.364750 3.995692 3.597632 2.565575 1.398634 17 C 4.872868 5.003771 4.740745 3.835987 2.398316 18 C 5.270249 5.757738 5.121123 4.365613 2.801815 19 C 5.106113 5.599730 4.452282 3.868450 2.433079 20 C 4.558423 4.675103 3.170923 2.590731 1.396236 21 C 5.681604 4.645737 2.492092 1.479049 2.432901 22 C 6.832602 5.511102 3.558095 2.568518 3.624130 23 C 8.805959 7.149582 5.607744 4.726942 5.851617 24 C 9.017147 7.587395 5.661858 4.791096 5.771376 25 C 10.382262 9.012279 6.982443 6.162124 7.049283 26 C 11.478975 9.967852 8.092460 7.292904 8.258313 27 C 12.747902 11.292610 9.330588 8.554518 9.456281 28 C 13.024269 11.743384 9.598538 8.841767 9.609990 29 C 12.075232 10.951352 8.689318 7.941560 8.599444 30 C 10.731744 9.582432 7.348594 6.567771 7.267414 31 C 14.398875 13.151470 10.971695 10.236965 10.964779 32 H 1.081825 3.133805 4.456725 5.287788 4.952512 33 H 3.149760 1.080256 2.848592 3.380017 4.186370 34 H 4.508324 3.768398 3.835695 2.794527 2.180805 35 H 6.059184 6.715934 6.196289 5.451029 3.887549 36 H 5.965755 5.258008 2.898885 2.195680 2.672056 37 H 9.627058 7.862231 6.517764 5.672613 6.814392 38 H 11.442025 9.793510 8.128794 7.336536 8.395909 39 H 13.608017 12.069547 10.205713 9.439731 10.387544 40 H 12.474492 11.499871 9.148720 8.438178 8.971773 41 H 10.039187 9.052807 6.724803 5.961167 6.532346 42 H 3.746899 3.333227 1.087790 2.178549 2.831308 43 H 4.105067 2.764588 1.092597 2.154938 3.495450 16 17 18 19 20 16 C 0.000000 17 C 1.387357 0.000000 18 C 2.434222 1.396325 0.000000 19 C 2.805208 2.397348 1.385417 0.000000 20 C 2.395530 2.722932 2.371093 1.369681 0.000000 21 C 3.551237 4.682641 4.984521 4.278528 3.001803 22 C 4.501550 5.670776 6.092411 5.496740 4.298272 23 C 6.446162 7.638919 8.239010 7.803671 6.667752 24 C 6.557028 7.641244 8.010342 7.406823 6.313339 25 C 7.864857 8.860470 9.110880 8.446035 7.430879 26 C 8.987182 10.021141 10.365462 9.768508 8.742088 27 C 10.214460 11.185738 11.440043 10.798823 9.829408 28 C 10.452314 11.320981 11.405463 10.671676 9.786474 29 C 9.511532 10.314096 10.283728 9.480307 8.640011 30 C 8.184343 9.043595 9.080537 8.296072 7.387364 31 C 11.812919 12.633931 12.657770 11.904035 11.071455 32 H 5.020927 5.271256 5.522782 5.429009 5.117751 33 H 4.325882 5.477041 6.377265 6.269349 5.259386 34 H 1.083530 2.130908 3.400343 3.887314 3.398219 35 H 3.398194 2.138665 1.090202 2.177689 3.378667 36 H 3.947671 4.858377 4.849427 3.905406 2.693209 37 H 7.304740 8.504055 9.183031 8.818263 7.696680 38 H 9.031335 10.134893 10.616534 10.107134 9.035878 39 H 11.095923 12.092587 12.407527 11.807963 10.825769 40 H 9.927334 10.631134 10.460903 9.594076 8.847301 41 H 7.518385 8.307231 8.230027 7.373555 6.507232 42 H 4.065136 5.020150 5.102908 4.185311 2.931156 43 H 4.462196 5.698219 6.162730 5.501471 4.184594 21 22 23 24 25 21 C 0.000000 22 C 1.381164 0.000000 23 C 3.789281 2.423851 0.000000 24 C 3.527331 2.224229 1.406315 0.000000 25 C 4.807310 3.607000 2.556348 1.471207 0.000000 26 C 6.023293 4.730202 3.020793 2.508013 1.401752 27 C 7.223144 5.988660 4.405864 3.777303 2.421699 28 C 7.419615 6.334613 5.219393 4.265351 2.794363 29 C 6.477546 5.553264 4.973314 3.757496 2.422233 30 C 5.111032 4.169008 3.798253 2.478794 1.402520 31 C 8.800019 7.748931 6.623860 5.695220 4.224255 32 H 6.611689 7.815327 9.846967 10.013537 11.359729 33 H 4.654038 5.270470 6.593971 7.205382 8.649262 34 H 3.879605 4.605168 6.252840 6.593754 7.964703 35 H 6.021142 7.088307 9.184145 8.923215 9.963350 36 H 1.085197 2.089211 4.458208 3.868030 4.928190 37 H 4.835961 3.487050 1.081736 2.240650 2.943439 38 H 6.205008 4.844589 2.715279 2.747711 2.168044 39 H 8.157037 6.876533 5.058996 4.653376 3.405164 40 H 6.960243 6.195992 5.918897 4.625532 3.406347 41 H 4.484074 3.782703 4.073596 2.669664 2.150285 42 H 2.694738 3.883950 6.081930 5.893489 7.089078 43 H 2.763950 3.469652 5.184825 5.362604 6.676843 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410804 1.401647 0.000000 29 C 2.793298 2.430435 1.402504 0.000000 30 C 2.418885 2.792037 2.409932 1.385107 0.000000 31 C 3.717264 2.450805 1.429893 2.452396 3.716996 32 H 12.488213 13.741144 13.969376 12.976561 11.646812 33 H 9.490282 10.842701 11.409447 10.728043 9.360728 34 H 8.971706 10.253723 10.631734 9.804672 8.458246 35 H 11.215286 12.244637 12.156320 11.016666 9.867512 36 H 6.253999 7.327707 7.318711 6.228457 4.928488 37 H 2.886712 4.219919 5.268510 5.308320 4.319524 38 H 1.084469 2.129374 3.385858 3.877633 3.409860 39 H 2.147607 1.084332 2.159111 3.412580 3.876357 40 H 3.877801 3.412414 2.159715 1.084516 2.147660 41 H 3.398082 3.876084 3.396123 2.145602 1.084105 42 H 8.284779 9.437104 9.554683 8.543612 7.256873 43 H 7.675591 8.927817 9.295167 8.495481 7.171623 31 32 33 34 35 31 C 0.000000 32 H 15.330395 0.000000 33 H 12.827764 4.165831 0.000000 34 H 12.018830 5.236718 3.874976 0.000000 35 H 13.365729 6.164107 7.358889 4.263633 0.000000 36 H 8.636698 6.801808 5.435416 4.513064 5.833646 37 H 6.600175 10.683457 7.200412 7.002165 10.113008 38 H 4.578252 12.480851 9.212267 8.886929 11.495328 39 H 2.673814 14.620403 11.553452 11.066841 13.214200 40 H 2.675599 13.325972 11.363313 10.320788 11.135102 41 H 4.595061 10.908319 8.943220 7.906978 9.002156 42 H 10.878582 4.589732 3.830839 4.537322 6.140975 43 H 10.670009 5.132881 2.757900 4.519960 7.245535 36 37 38 39 40 36 H 0.000000 37 H 5.536868 0.000000 38 H 6.607790 2.215590 0.000000 39 H 8.327707 4.661183 2.450843 0.000000 40 H 6.553808 6.333471 4.962100 4.307526 0.000000 41 H 4.122562 4.804624 4.304302 4.960413 2.478001 42 H 2.674951 7.055417 8.451168 10.365390 8.887725 43 H 3.312475 6.012936 7.629649 9.743897 9.034298 41 42 43 41 H 0.000000 42 H 6.527549 0.000000 43 H 6.671331 1.782064 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150534 0.0583478 0.0551709 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5339220835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000654 -0.000468 0.000316 Rot= 1.000000 0.000009 -0.000004 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3209 995. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54732853 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015812 0.000012266 -0.000015913 2 9 -0.000007289 0.000006008 0.000001735 3 9 -0.000005335 -0.000011539 -0.000003995 4 8 0.000025307 0.000032623 -0.000002439 5 1 -0.000023394 -0.000004541 0.000005733 6 7 -0.000016221 -0.000002563 -0.000007573 7 7 -0.000017888 0.000022123 0.000014015 8 7 0.000004571 0.000012257 -0.000021809 9 7 -0.000010585 0.000002370 0.000013578 10 7 -0.000008202 -0.000006228 -0.000017064 11 6 0.000011178 -0.000033855 0.000030191 12 6 0.000008719 0.000002531 -0.000005231 13 6 -0.000000357 0.000017089 -0.000007739 14 6 0.000008566 -0.000076957 0.000021126 15 6 -0.000014978 0.000060522 -0.000005367 16 6 -0.000011847 -0.000023558 -0.000000755 17 6 0.000015398 0.000013160 0.000010692 18 6 -0.000004223 -0.000013715 -0.000005276 19 6 -0.000016556 0.000002263 -0.000022494 20 6 0.000023505 -0.000016479 0.000033945 21 6 0.000006377 0.000017367 -0.000019973 22 6 -0.000009101 -0.000020259 -0.000006861 23 6 -0.000010029 -0.000009927 0.000019509 24 6 0.000006075 0.000010144 -0.000011692 25 6 0.000007123 -0.000003063 -0.000004077 26 6 -0.000006743 0.000009636 0.000011627 27 6 0.000004492 -0.000000498 -0.000017462 28 6 -0.000010204 0.000001372 -0.000007685 29 6 0.000002033 -0.000014504 -0.000001290 30 6 0.000006293 0.000006918 0.000005362 31 6 0.000026300 0.000009955 0.000030268 32 1 -0.000002862 -0.000000158 0.000000788 33 1 -0.000001707 -0.000007607 -0.000008240 34 1 -0.000002667 0.000001848 -0.000014291 35 1 0.000000580 0.000008394 0.000001944 36 1 0.000004989 0.000002572 0.000003494 37 1 0.000001989 -0.000001819 0.000000029 38 1 -0.000001211 -0.000004609 -0.000001317 39 1 0.000000587 -0.000002381 0.000004626 40 1 0.000001643 0.000003920 0.000002781 41 1 0.000002304 -0.000000272 -0.000000046 42 1 -0.000003891 0.000006449 -0.000001306 43 1 0.000001449 -0.000007255 -0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076957 RMS 0.000014949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028178 RMS 0.000007780 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= -7.31D-08 DEPred=-1.04D-07 R= 7.05D-01 Trust test= 7.05D-01 RLast= 2.96D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00263 0.00861 0.01145 0.01180 Eigenvalues --- 0.01327 0.01472 0.01558 0.01704 0.01780 Eigenvalues --- 0.01788 0.01824 0.02014 0.02043 0.02063 Eigenvalues --- 0.02066 0.02088 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02198 0.02206 0.02224 Eigenvalues --- 0.02236 0.02281 0.02316 0.02341 0.02391 Eigenvalues --- 0.02471 0.02502 0.02527 0.03438 0.04478 Eigenvalues --- 0.05495 0.05977 0.06526 0.07074 0.07502 Eigenvalues --- 0.07846 0.08461 0.09415 0.11964 0.12960 Eigenvalues --- 0.15733 0.15886 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16052 0.16152 Eigenvalues --- 0.16324 0.17714 0.20192 0.22039 0.22139 Eigenvalues --- 0.22902 0.23016 0.23561 0.23588 0.23696 Eigenvalues --- 0.23853 0.24034 0.24392 0.24876 0.24985 Eigenvalues --- 0.25021 0.25102 0.25183 0.25780 0.25842 Eigenvalues --- 0.27180 0.27918 0.31189 0.33047 0.34192 Eigenvalues --- 0.34351 0.34934 0.35051 0.35082 0.35307 Eigenvalues --- 0.35360 0.35418 0.35441 0.35520 0.35648 Eigenvalues --- 0.35789 0.35880 0.36006 0.36671 0.37908 Eigenvalues --- 0.39828 0.41006 0.41642 0.41803 0.42358 Eigenvalues --- 0.43341 0.44227 0.44392 0.45405 0.45634 Eigenvalues --- 0.46536 0.46658 0.46735 0.46950 0.48425 Eigenvalues --- 0.49037 0.49495 0.51497 0.52120 0.52209 Eigenvalues --- 0.53722 0.53825 0.54303 0.55548 0.56828 Eigenvalues --- 0.60238 0.67462 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.54579427D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20046 0.07253 -0.17908 -0.10595 -0.01592 RFO-DIIS coefs: 0.02953 0.00090 -0.00565 0.00319 Iteration 1 RMS(Cart)= 0.00076196 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34972 -0.00001 -0.00004 -0.00000 -0.00005 3.34968 R2 3.18092 0.00002 -0.00008 0.00007 -0.00001 3.18092 R3 2.54860 0.00000 0.00003 -0.00001 0.00001 2.54861 R4 2.59802 -0.00001 0.00002 -0.00004 -0.00002 2.59800 R5 1.82746 0.00002 -0.00001 0.00004 0.00002 1.82748 R6 2.66120 -0.00003 -0.00000 -0.00004 -0.00004 2.66115 R7 2.56890 -0.00001 0.00000 -0.00002 -0.00001 2.56889 R8 2.49632 -0.00002 0.00006 -0.00004 0.00001 2.49633 R9 2.55576 -0.00002 0.00003 -0.00004 -0.00001 2.55576 R10 2.49610 0.00001 0.00000 0.00000 0.00000 2.49611 R11 2.54532 0.00001 -0.00004 0.00003 -0.00001 2.54531 R12 2.72472 -0.00001 0.00003 -0.00003 0.00000 2.72473 R13 2.53754 0.00001 0.00002 -0.00000 0.00001 2.53755 R14 2.52727 -0.00001 -0.00002 0.00000 -0.00002 2.52725 R15 2.19737 -0.00002 0.00000 -0.00001 -0.00001 2.19736 R16 2.04435 -0.00000 0.00001 -0.00001 0.00000 2.04436 R17 2.04139 0.00000 0.00001 0.00000 0.00001 2.04140 R18 2.92997 -0.00000 0.00002 -0.00002 -0.00000 2.92997 R19 2.05562 0.00001 0.00001 0.00001 0.00002 2.05564 R20 2.06471 0.00000 0.00001 0.00001 0.00001 2.06472 R21 2.95518 0.00002 -0.00013 0.00013 0.00001 2.95519 R22 2.79500 -0.00001 -0.00001 -0.00001 -0.00002 2.79497 R23 2.64303 0.00002 -0.00001 0.00004 0.00003 2.64307 R24 2.63850 -0.00002 0.00001 -0.00003 -0.00001 2.63849 R25 2.62172 -0.00000 0.00001 -0.00000 0.00000 2.62173 R26 2.04757 -0.00000 0.00001 -0.00000 0.00001 2.04758 R27 2.63867 -0.00001 -0.00004 0.00000 -0.00004 2.63864 R28 2.61806 -0.00001 0.00005 -0.00004 0.00001 2.61807 R29 2.06018 0.00000 0.00001 0.00000 0.00001 2.06019 R30 2.58832 0.00002 0.00003 0.00001 0.00004 2.58837 R31 2.61002 0.00000 -0.00003 0.00003 -0.00000 2.61002 R32 2.05072 0.00000 0.00001 0.00000 0.00001 2.05073 R33 2.65755 0.00001 0.00005 -0.00001 0.00004 2.65759 R34 2.04419 0.00000 0.00001 -0.00000 0.00001 2.04419 R35 2.78018 0.00000 -0.00003 0.00001 -0.00002 2.78016 R36 2.64893 0.00000 -0.00001 0.00001 -0.00000 2.64892 R37 2.65038 0.00000 -0.00002 0.00002 -0.00000 2.65037 R38 2.61955 -0.00001 0.00002 -0.00003 -0.00000 2.61955 R39 2.04935 0.00000 -0.00000 0.00001 0.00001 2.04936 R40 2.64873 -0.00000 -0.00002 0.00001 -0.00001 2.64872 R41 2.04909 0.00000 -0.00000 0.00001 0.00001 2.04910 R42 2.65035 -0.00001 -0.00000 -0.00001 -0.00001 2.65034 R43 2.70211 0.00001 0.00001 0.00001 0.00002 2.70213 R44 2.61747 -0.00000 0.00002 -0.00001 0.00001 2.61748 R45 2.04944 0.00000 -0.00001 0.00001 0.00001 2.04945 R46 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 A1 1.55396 0.00000 -0.00000 0.00000 0.00000 1.55396 A2 1.90727 0.00000 -0.00003 0.00002 -0.00001 1.90726 A3 1.78767 -0.00001 0.00007 -0.00008 -0.00001 1.78766 A4 1.78572 -0.00002 0.00010 -0.00012 -0.00003 1.78569 A5 1.91552 0.00001 -0.00004 0.00007 0.00002 1.91554 A6 2.11318 -0.00001 0.00006 -0.00006 0.00000 2.11318 A7 2.25399 -0.00000 -0.00002 -0.00001 -0.00003 2.25396 A8 1.95778 0.00000 -0.00001 -0.00000 -0.00001 1.95778 A9 2.01040 0.00003 -0.00011 0.00013 0.00002 2.01043 A10 2.15142 -0.00001 0.00004 -0.00006 -0.00002 2.15141 A11 2.12133 -0.00001 0.00007 -0.00008 -0.00001 2.12133 A12 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92544 A13 2.21621 -0.00001 0.00004 -0.00006 -0.00002 2.21619 A14 2.14152 0.00001 -0.00003 0.00006 0.00003 2.14155 A15 1.95788 -0.00000 0.00000 -0.00002 -0.00002 1.95786 A16 1.87870 0.00000 -0.00003 0.00004 0.00001 1.87871 A17 1.90756 -0.00000 -0.00000 -0.00003 -0.00004 1.90752 A18 1.92148 -0.00000 0.00003 -0.00002 0.00001 1.92149 A19 1.88466 0.00000 0.00001 0.00001 0.00002 1.88468 A20 1.91347 0.00000 -0.00002 0.00004 0.00002 1.91349 A21 1.83568 0.00000 -0.00000 0.00006 0.00005 1.83573 A22 1.95563 0.00001 -0.00001 0.00006 0.00005 1.95568 A23 1.95659 0.00000 -0.00008 0.00014 0.00006 1.95665 A24 1.93377 -0.00001 0.00004 -0.00009 -0.00005 1.93372 A25 1.93156 0.00000 -0.00001 -0.00004 -0.00005 1.93151 A26 1.85249 -0.00001 0.00006 -0.00012 -0.00006 1.85242 A27 2.09262 0.00002 0.00003 0.00001 0.00004 2.09266 A28 2.13006 -0.00002 0.00003 -0.00007 -0.00004 2.13002 A29 2.05929 0.00001 -0.00005 0.00005 -0.00000 2.05929 A30 2.07386 -0.00001 0.00001 -0.00003 -0.00002 2.07384 A31 2.13693 0.00002 0.00003 0.00005 0.00008 2.13701 A32 2.07102 -0.00001 -0.00003 -0.00003 -0.00006 2.07096 A33 2.06367 0.00000 -0.00001 0.00001 -0.00000 2.06367 A34 2.08981 -0.00001 0.00002 -0.00004 -0.00002 2.08979 A35 2.12864 0.00001 -0.00000 0.00003 0.00003 2.12867 A36 2.07767 -0.00000 0.00006 -0.00005 0.00001 2.07768 A37 2.06183 0.00001 -0.00005 0.00007 0.00001 2.06184 A38 2.14249 -0.00001 -0.00001 -0.00002 -0.00003 2.14246 A39 2.07295 0.00000 -0.00012 0.00008 -0.00003 2.07292 A40 2.04654 -0.00001 -0.00006 0.00003 -0.00003 2.04651 A41 2.08577 0.00001 -0.00003 0.00004 0.00001 2.08578 A42 2.15026 -0.00000 0.00009 -0.00007 0.00002 2.15028 A43 2.22991 -0.00000 -0.00004 0.00005 0.00001 2.22992 A44 2.04148 0.00000 0.00003 -0.00001 0.00002 2.04150 A45 2.01180 -0.00000 0.00001 -0.00004 -0.00003 2.01176 A46 1.96695 0.00000 0.00002 0.00000 0.00002 1.96697 A47 2.19063 0.00000 -0.00002 0.00004 0.00002 2.19065 A48 2.12429 -0.00000 0.00001 -0.00004 -0.00004 2.12426 A49 1.95060 -0.00001 0.00003 -0.00003 -0.00001 1.95060 A50 2.09875 0.00000 -0.00003 0.00001 -0.00002 2.09873 A51 2.23380 0.00001 0.00001 0.00002 0.00003 2.23383 A52 1.99542 0.00000 -0.00003 0.00003 -0.00000 1.99542 A53 2.10034 -0.00001 -0.00000 -0.00003 -0.00003 2.10032 A54 2.18737 0.00000 0.00003 -0.00000 0.00003 2.18740 A55 2.12220 0.00000 0.00000 0.00000 0.00000 2.12220 A56 2.08032 0.00000 -0.00001 0.00001 0.00000 2.08033 A57 2.08066 -0.00000 0.00000 -0.00001 -0.00001 2.08065 A58 2.10483 0.00000 -0.00000 0.00001 0.00000 2.10484 A59 2.10938 -0.00000 0.00001 -0.00001 0.00000 2.10938 A60 2.06896 -0.00000 -0.00001 0.00000 -0.00001 2.06895 A61 2.08930 0.00000 0.00000 0.00001 0.00001 2.08930 A62 2.09892 -0.00000 -0.00000 0.00000 -0.00000 2.09891 A63 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09497 A64 2.09721 -0.00000 -0.00000 -0.00001 -0.00001 2.09720 A65 2.09239 0.00000 0.00000 0.00001 0.00001 2.09240 A66 2.09359 0.00000 -0.00000 0.00000 0.00000 2.09359 A67 2.08835 0.00000 -0.00000 0.00001 0.00001 2.08835 A68 2.09445 -0.00000 0.00000 -0.00001 -0.00001 2.09444 A69 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10039 A70 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A71 2.07961 0.00000 0.00001 -0.00000 0.00001 2.07962 A72 2.09755 0.00000 -0.00001 0.00000 -0.00001 2.09754 A73 3.14188 0.00000 0.00002 0.00000 0.00002 3.14191 A74 3.14174 -0.00003 -0.00007 -0.00029 -0.00036 3.14138 D1 -0.00699 0.00001 0.00008 0.00002 0.00010 -0.00689 D2 3.08009 0.00000 0.00018 -0.00001 0.00016 3.08025 D3 0.00156 -0.00000 -0.00005 -0.00002 -0.00007 0.00149 D4 3.13516 -0.00000 0.00002 0.00002 0.00004 3.13520 D5 -2.88424 -0.00000 0.00051 -0.00028 0.00023 -2.88401 D6 -0.78198 -0.00000 0.00055 -0.00032 0.00023 -0.78176 D7 1.29885 -0.00001 0.00056 -0.00034 0.00022 1.29907 D8 0.00224 -0.00001 0.00002 -0.00015 -0.00013 0.00211 D9 3.13609 0.00000 -0.00002 0.00000 -0.00002 3.13607 D10 -0.00452 0.00001 -0.00002 0.00011 0.00009 -0.00442 D11 3.13904 0.00000 0.00000 0.00001 0.00001 3.13904 D12 -0.00373 -0.00000 0.00000 -0.00005 -0.00004 -0.00377 D13 -3.11436 -0.00000 0.00006 -0.00004 0.00001 -3.11435 D14 0.00090 0.00001 -0.00002 0.00013 0.00011 0.00101 D15 -3.13310 -0.00000 0.00003 -0.00003 0.00000 -3.13310 D16 0.00547 -0.00000 0.00001 -0.00005 -0.00003 0.00544 D17 -3.13798 0.00000 -0.00001 0.00006 0.00005 -3.13793 D18 3.11288 -0.00000 -0.00005 -0.00005 -0.00010 3.11278 D19 -0.03058 0.00000 -0.00007 0.00005 -0.00001 -0.03059 D20 1.78142 -0.00000 -0.00005 0.00003 -0.00001 1.78141 D21 -0.33498 0.00000 -0.00007 0.00005 -0.00002 -0.33500 D22 -2.41203 -0.00000 -0.00003 0.00000 -0.00002 -2.41206 D23 -1.32260 0.00000 0.00002 0.00003 0.00005 -1.32255 D24 2.84419 0.00000 -0.00000 0.00005 0.00005 2.84424 D25 0.76713 -0.00000 0.00004 0.00000 0.00004 0.76717 D26 0.01067 -0.00000 -0.00009 -0.00001 -0.00010 0.01057 D27 -3.07876 -0.00000 -0.00018 0.00002 -0.00017 -3.07893 D28 -0.00963 -0.00000 0.00005 -0.00000 0.00005 -0.00958 D29 -3.14114 0.00000 0.00002 0.00001 0.00003 -3.14111 D30 1.14100 -0.00000 -0.00002 -0.00011 -0.00013 1.14087 D31 -0.97561 -0.00001 -0.00003 -0.00016 -0.00019 -0.97580 D32 -3.02564 0.00001 -0.00012 0.00007 -0.00006 -3.02570 D33 -3.05056 -0.00000 -0.00003 -0.00010 -0.00012 -3.05069 D34 1.11602 -0.00001 -0.00004 -0.00015 -0.00019 1.11583 D35 -0.93402 0.00001 -0.00013 0.00008 -0.00005 -0.93407 D36 -0.96206 0.00000 -0.00003 -0.00006 -0.00009 -0.96214 D37 -3.07866 -0.00001 -0.00004 -0.00011 -0.00015 -3.07881 D38 1.15449 0.00001 -0.00013 0.00012 -0.00001 1.15448 D39 -0.04280 -0.00000 0.00021 -0.00022 -0.00001 -0.04280 D40 -3.13039 -0.00000 0.00009 -0.00003 0.00006 -3.13033 D41 2.00147 0.00000 0.00023 -0.00017 0.00006 2.00153 D42 -1.08612 0.00000 0.00011 0.00001 0.00012 -1.08600 D43 -2.18386 -0.00001 0.00028 -0.00034 -0.00006 -2.18392 D44 1.01173 -0.00001 0.00016 -0.00016 0.00000 1.01173 D45 0.11331 -0.00000 -0.00026 0.00000 -0.00026 0.11305 D46 -3.02536 -0.00000 -0.00023 0.00007 -0.00016 -3.02553 D47 -1.93013 -0.00001 -0.00020 -0.00013 -0.00033 -1.93045 D48 1.21438 -0.00001 -0.00017 -0.00006 -0.00023 1.21415 D49 2.25377 0.00000 -0.00028 0.00007 -0.00020 2.25357 D50 -0.88491 0.00001 -0.00025 0.00014 -0.00011 -0.88502 D51 -3.11146 0.00000 -0.00013 0.00013 -0.00000 -3.11146 D52 -0.02709 -0.00000 -0.00004 -0.00000 -0.00004 -0.02713 D53 -0.02170 -0.00000 -0.00001 -0.00005 -0.00007 -0.02177 D54 3.06267 -0.00000 0.00008 -0.00018 -0.00011 3.06256 D55 0.05293 -0.00000 0.00005 0.00003 0.00007 0.05301 D56 -3.12632 -0.00000 0.00023 -0.00023 0.00000 -3.12632 D57 -3.03565 0.00000 -0.00007 0.00021 0.00014 -3.03551 D58 0.06829 -0.00000 0.00011 -0.00005 0.00006 0.06835 D59 3.13901 0.00000 -0.00015 0.00012 -0.00004 3.13897 D60 -0.05218 0.00000 -0.00005 0.00007 0.00003 -0.05216 D61 0.05245 0.00001 -0.00024 0.00024 -0.00000 0.05245 D62 -3.13874 0.00000 -0.00014 0.00020 0.00006 -3.13868 D63 -3.10959 -0.00000 0.00013 -0.00004 0.00008 -3.10951 D64 0.08315 -0.00000 0.00012 -0.00005 0.00006 0.08321 D65 0.08233 -0.00000 0.00002 -0.00000 0.00002 0.08234 D66 -3.00812 -0.00000 0.00001 -0.00001 0.00000 -3.00812 D67 -0.03621 -0.00000 0.00007 -0.00009 -0.00002 -0.03623 D68 3.05174 -0.00000 0.00008 -0.00008 -0.00000 3.05174 D69 3.06429 -0.00000 0.00005 -0.00014 -0.00010 3.06420 D70 -0.03883 0.00000 -0.00014 0.00013 -0.00002 -0.03885 D71 0.07558 0.00001 -0.00018 0.00029 0.00011 0.07569 D72 -3.12514 0.00001 -0.00007 0.00025 0.00018 -3.12495 D73 -3.06889 0.00000 -0.00020 0.00022 0.00002 -3.06886 D74 0.01358 0.00000 -0.00009 0.00019 0.00009 0.01367 D75 0.00420 0.00000 0.00001 0.00002 0.00003 0.00423 D76 3.13513 0.00000 0.00004 0.00001 0.00005 3.13517 D77 -3.12863 -0.00000 -0.00006 -0.00003 -0.00009 -3.12872 D78 0.00229 -0.00000 -0.00003 -0.00004 -0.00007 0.00222 D79 -3.06673 -0.00001 -0.00065 -0.00037 -0.00102 -3.06774 D80 0.07459 -0.00001 -0.00064 -0.00032 -0.00096 0.07363 D81 0.08613 -0.00001 -0.00068 -0.00036 -0.00104 0.08510 D82 -3.05573 -0.00001 -0.00067 -0.00031 -0.00098 -3.05672 D83 -3.13893 0.00000 -0.00001 0.00003 0.00002 -3.13891 D84 0.00889 -0.00000 -0.00005 0.00000 -0.00005 0.00883 D85 0.00294 -0.00000 -0.00002 -0.00002 -0.00003 0.00291 D86 -3.13243 -0.00000 -0.00006 -0.00004 -0.00011 -3.13254 D87 3.13917 -0.00000 0.00000 -0.00002 -0.00002 3.13915 D88 -0.00101 -0.00000 0.00000 -0.00003 -0.00003 -0.00104 D89 -0.00269 0.00000 0.00001 0.00002 0.00003 -0.00266 D90 3.14032 0.00000 0.00001 0.00001 0.00002 3.14034 D91 -0.00103 -0.00000 0.00001 0.00000 0.00001 -0.00102 D92 -3.14067 0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13448 0.00000 0.00005 0.00003 0.00008 3.13457 D94 -0.00516 0.00000 0.00004 0.00003 0.00007 -0.00509 D95 -0.00117 0.00000 0.00001 0.00001 0.00001 -0.00116 D96 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D97 3.13848 0.00000 0.00002 0.00001 0.00003 3.13851 D98 -0.00245 0.00000 0.00001 0.00001 0.00002 -0.00243 D99 0.00142 -0.00000 -0.00001 -0.00000 -0.00001 0.00141 D100 -3.14102 -0.00000 0.00000 -0.00001 -0.00000 -3.14102 D101 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D102 -0.00009 -0.00000 0.00001 -0.00000 0.00001 -0.00008 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 -3.14022 -0.00000 -0.00001 -0.00001 -0.00002 -3.14024 D106 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004552 0.000006 NO RMS Displacement 0.000762 0.000004 NO Predicted change in Energy=-4.524624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182155 5.354847 7.720400 2 9 0 -0.339720 7.436113 1.428829 3 9 0 2.937176 10.161681 4.812584 4 8 0 2.699708 5.929358 5.036462 5 1 0 1.753093 5.740281 4.978318 6 7 0 5.192725 6.067670 1.654291 7 7 0 4.921641 8.135363 2.533089 8 7 0 4.745568 7.187835 3.481933 9 7 0 1.868663 7.727578 8.747075 10 7 0 -0.078371 9.142902 15.960503 11 6 0 5.187419 7.413044 1.459613 12 6 0 4.906699 5.965368 2.939893 13 6 0 4.396697 7.544908 4.834619 14 6 0 2.890932 7.321458 5.129091 15 6 0 2.003223 8.105296 4.107769 16 6 0 1.189394 7.405832 3.210743 17 6 0 0.438549 8.122537 2.290237 18 6 0 0.425134 9.518687 2.274153 19 6 0 1.258690 10.209293 3.138816 20 6 0 2.038026 9.497805 4.012034 21 6 0 2.537467 7.844080 6.466806 22 6 0 2.186776 7.122698 7.591188 23 6 0 1.759421 5.502954 9.342978 24 6 0 1.635528 6.849686 9.728650 25 6 0 1.270776 7.319145 11.074379 26 6 0 1.106179 6.427716 12.143567 27 6 0 0.759093 6.892375 13.402610 28 6 0 0.572186 8.266098 13.608892 29 6 0 0.736888 9.166981 12.546684 30 6 0 1.083512 8.691863 11.292632 31 6 0 0.213505 8.749489 14.905932 32 1 0 5.391297 7.875011 0.502863 33 1 0 4.808478 5.055132 3.513292 34 1 0 1.162442 6.323291 3.173027 35 1 0 -0.281081 10.018403 1.610755 36 1 0 2.548635 8.921881 6.592826 37 1 0 1.610400 4.620105 9.950046 38 1 0 1.252556 5.361912 12.006762 39 1 0 0.634019 6.197983 14.225994 40 1 0 0.592150 10.229427 12.709295 41 1 0 1.212205 9.380542 10.465320 42 1 0 4.653657 8.592453 4.975779 43 1 0 4.971512 6.928920 5.530270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090513 0.000000 3 F 5.668430 5.442110 0.000000 4 O 2.793108 4.952115 4.244888 0.000000 5 H 2.802082 4.455848 4.580208 0.967063 0.000000 6 N 6.809503 5.703631 5.641210 4.203967 4.794519 7 N 6.491861 5.421278 3.638704 4.008781 4.664254 8 N 5.281623 5.489720 3.726215 2.861096 3.645476 9 N 2.604264 7.649747 4.748346 4.206291 4.262186 10 N 9.346583 14.633898 11.593426 11.720890 11.642184 11 C 7.243290 5.527273 4.884774 4.602595 5.193652 12 C 5.536165 5.654318 4.999504 3.044291 3.761791 13 C 4.245974 5.834799 2.996363 2.351704 3.204056 14 C 3.329385 4.913470 2.858178 1.408222 1.953851 15 C 4.544017 3.621313 2.365957 2.466226 2.532533 16 C 5.052635 2.348259 3.635291 2.791823 2.493219 17 C 6.339317 1.348667 4.094323 4.179070 3.824782 18 C 7.077167 2.374171 3.628696 5.068266 4.832426 19 C 6.738646 3.628980 2.370882 4.898513 4.858011 20 C 5.562090 4.071510 1.374803 3.771086 3.890229 21 C 2.809631 5.815999 2.875325 2.395489 2.693846 22 C 1.772572 6.667539 4.185589 2.865970 2.987682 23 C 1.683270 8.412921 6.604189 4.428548 4.371111 24 C 2.562501 8.551755 6.068880 4.898583 4.879575 25 C 3.992274 9.779775 7.075801 6.358443 6.315647 26 C 4.676877 10.858779 8.428425 7.300592 7.227160 27 C 6.056122 12.036381 9.445684 8.642097 8.560611 28 C 6.763263 12.242319 9.303840 9.136371 9.069790 29 C 6.317767 11.303171 8.102283 8.410607 8.369893 30 C 5.010342 10.044755 6.898366 7.027318 7.002195 31 C 8.187249 13.552244 10.549328 10.561287 10.487286 32 H 8.291119 5.821907 5.461252 5.619941 6.150065 33 H 4.968618 6.043012 5.591671 2.744309 3.457038 34 H 4.759863 2.556773 4.535534 2.447602 1.986919 35 H 8.071186 2.589355 4.541962 6.110717 5.812115 36 H 3.758918 6.100571 2.203935 3.376431 3.655421 37 H 2.416210 9.183899 7.672217 5.200390 5.098356 38 H 4.386012 10.896343 8.810898 7.141521 7.056395 39 H 6.740205 12.893741 10.470326 9.422672 9.326378 40 H 7.153930 11.658469 8.237826 9.044599 9.014889 41 H 4.968059 9.372696 5.961470 6.602715 6.606909 42 H 4.911554 6.233120 2.331398 3.303585 4.067944 43 H 3.880063 6.729653 3.886431 2.530625 3.475016 6 7 8 9 10 6 N 0.000000 7 N 2.262991 0.000000 8 N 2.189748 1.352448 0.000000 9 N 8.007013 6.935458 6.024087 0.000000 10 N 15.553430 14.363520 13.520628 7.604448 0.000000 11 C 1.359397 1.320883 2.082242 8.013749 15.524070 12 C 1.321003 2.207848 1.346921 6.786634 14.299787 13 C 3.595884 2.433361 1.441864 4.661720 12.098145 14 C 4.352525 3.394915 2.484082 3.781504 11.377781 15 C 4.510477 3.316276 2.958693 4.656601 12.078781 16 C 4.498876 3.862784 3.573156 5.587119 12.929850 17 C 5.218151 4.489684 4.565547 6.625102 13.718036 18 C 5.918080 4.711604 5.055468 6.869539 13.700763 19 C 5.901989 4.252681 4.626581 6.163079 12.935245 20 C 5.222729 3.515503 3.598298 5.057964 12.139646 21 C 5.776359 4.609042 3.770389 2.379180 9.932765 22 C 6.737623 5.838608 4.841243 1.342814 8.902670 23 C 8.439335 7.956369 6.790268 2.305642 7.772923 24 C 8.857792 8.014213 6.986284 1.337362 6.858008 25 C 10.280366 9.324627 8.350848 2.437341 5.387067 26 C 11.262966 10.480224 9.425860 3.715801 4.831603 27 C 12.584127 11.705483 10.695752 4.858263 3.508422 28 C 13.003652 11.899928 11.006138 5.060447 2.592697 29 C 12.169817 10.901766 10.107238 4.217799 3.509898 30 C 10.801372 9.579694 8.756699 2.833050 4.831400 31 C 14.408011 13.252583 12.388951 6.458744 1.162792 32 H 2.152138 2.100042 3.124745 8.966477 16.445773 33 H 2.151456 3.234413 2.133861 6.570918 13.982997 34 H 4.314519 4.221931 3.698872 5.791440 13.153302 35 H 6.750758 5.609354 6.064703 7.797201 14.377860 36 H 6.287039 4.767729 4.184625 2.555290 9.731566 37 H 9.151397 8.850572 7.632759 3.342189 7.709294 38 H 11.099400 10.531130 9.391903 4.074497 5.630215 39 H 13.373351 12.604015 11.546406 5.820874 3.491213 40 H 12.676696 11.255433 10.566285 4.856740 3.492920 41 H 10.220269 8.844811 8.127750 2.472973 5.649699 42 H 4.206829 2.499497 2.052554 4.767270 11.973272 43 H 3.976669 3.231267 2.076962 4.540194 11.798000 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468904 2.518935 0.000000 14 C 4.329817 3.270304 1.550475 0.000000 15 C 4.198934 3.791227 2.563409 1.563818 0.000000 16 C 4.364713 3.995830 3.597654 2.565621 1.398651 17 C 4.872893 5.003979 4.740725 3.836014 2.398317 18 C 5.270348 5.757926 5.121045 4.365621 2.801818 19 C 5.106235 5.599861 4.452166 3.868462 2.433105 20 C 4.558482 4.675135 3.170770 2.590704 1.396229 21 C 5.681551 4.645636 2.492042 1.479037 2.432839 22 C 6.832596 5.511074 3.558186 2.568514 3.624003 23 C 8.806080 7.149733 5.608039 4.726956 5.851413 24 C 9.017221 7.587476 5.662060 4.791090 5.771140 25 C 10.382323 9.012353 6.982618 6.162090 7.048983 26 C 11.479297 9.968216 8.092981 7.292941 8.257905 27 C 12.748190 11.292937 9.331047 8.554529 9.455851 28 C 13.024326 11.743462 9.598691 8.841717 9.609634 29 C 12.075043 10.951168 8.689147 7.941445 8.599190 30 C 10.731528 9.582212 7.348376 6.567649 7.267199 31 C 14.398937 13.151558 10.971848 10.236918 10.964415 32 H 1.081827 3.133798 4.456715 5.287744 4.952517 33 H 3.149753 1.080260 2.848588 3.379945 4.186450 34 H 4.508191 3.768543 3.835836 2.794674 2.180871 35 H 6.059309 6.716157 6.196215 5.451043 3.887557 36 H 5.965706 5.257885 2.898738 2.195687 2.672039 37 H 9.627203 7.862415 6.518092 5.672626 6.814182 38 H 11.442580 9.794132 8.129620 7.336651 8.395460 39 H 13.608465 12.070045 10.206365 9.439783 10.387061 40 H 12.474127 11.499511 9.148319 8.438019 8.971583 41 H 10.038732 9.052334 6.724235 5.960981 6.532259 42 H 3.746910 3.333233 1.087799 2.178562 2.831177 43 H 4.105026 2.764540 1.092604 2.154958 3.495441 16 17 18 19 20 16 C 0.000000 17 C 1.387359 0.000000 18 C 2.434224 1.396306 0.000000 19 C 2.805239 2.397346 1.385423 0.000000 20 C 2.395536 2.722916 2.371094 1.369704 0.000000 21 C 3.551240 4.682598 4.984435 4.278436 3.001691 22 C 4.501470 5.670631 6.092209 5.496547 4.298093 23 C 6.445943 7.638591 8.238611 7.803331 6.667489 24 C 6.556786 7.640870 8.009878 7.406408 6.313021 25 C 7.864535 8.859977 9.110272 8.445487 7.430474 26 C 8.986600 10.020292 10.364518 9.767759 8.741602 27 C 10.213861 11.184851 11.439039 10.798010 9.828879 28 C 10.451914 11.320354 11.404688 10.670979 9.785983 29 C 9.511372 10.313805 10.283277 9.479804 8.639598 30 C 8.184254 9.043408 9.080202 8.295662 7.386999 31 C 11.812503 12.633268 12.656946 11.903296 11.070947 32 H 5.020830 5.271213 5.522854 5.429140 5.117828 33 H 4.326096 5.477328 6.377499 6.269498 5.259419 34 H 1.083534 2.130875 3.400317 3.887345 3.398252 35 H 3.398203 2.138661 1.090207 2.177683 3.378671 36 H 3.947712 4.858363 4.849368 3.905326 2.693120 37 H 7.304501 8.503702 9.182608 8.817913 7.696415 38 H 9.030589 10.133830 10.615417 10.106315 9.035388 39 H 11.095184 12.091502 12.406338 11.807047 10.825204 40 H 9.927330 10.631056 10.460652 9.593683 8.846930 41 H 7.518569 8.307412 8.230053 7.373374 6.506968 42 H 4.065039 5.019970 5.102656 4.185021 2.930869 43 H 4.462294 5.698271 6.162690 5.501358 4.184441 21 22 23 24 25 21 C 0.000000 22 C 1.381163 0.000000 23 C 3.789273 2.423833 0.000000 24 C 3.527313 2.224220 1.406335 0.000000 25 C 4.807264 3.606974 2.556379 1.471198 0.000000 26 C 6.023312 4.730205 3.020796 2.508005 1.401749 27 C 7.223139 5.988652 4.405879 3.777294 2.421697 28 C 7.419557 6.334590 5.219437 4.265349 2.794371 29 C 6.477428 5.553216 4.973370 3.757490 2.422234 30 C 5.110902 4.168952 3.798308 2.478786 1.402517 31 C 8.799967 7.748918 6.623919 5.695231 4.224276 32 H 6.611650 7.815323 9.847071 10.013602 11.359781 33 H 4.653919 5.270426 6.594128 7.205464 8.649343 34 H 3.879751 4.605264 6.252809 6.593716 7.964598 35 H 6.021056 7.088089 9.183692 8.922689 9.962652 36 H 1.085201 2.089194 4.458167 3.867965 4.928083 37 H 4.835952 3.487032 1.081740 2.240687 2.943516 38 H 6.205100 4.844628 2.715244 2.747714 2.168048 39 H 8.157068 6.876540 5.058997 4.653369 3.405165 40 H 6.960087 6.195936 5.918966 4.625531 3.406351 41 H 4.483877 3.782629 4.073670 2.669667 2.150289 42 H 2.694714 3.884076 6.082271 5.893735 7.089296 43 H 2.763909 3.469825 5.185330 5.362971 6.677190 26 27 28 29 30 26 C 0.000000 27 C 1.386206 0.000000 28 C 2.410804 1.401642 0.000000 29 C 2.793287 2.430418 1.402499 0.000000 30 C 2.418876 2.792026 2.409936 1.385111 0.000000 31 C 3.717278 2.450819 1.429906 2.452403 3.717011 32 H 12.488510 13.741411 13.969423 12.976376 11.646604 33 H 9.490661 10.843044 11.409541 10.727876 9.360519 34 H 8.971324 10.253337 10.631565 9.804750 8.458389 35 H 11.214171 12.243442 12.155408 11.016158 9.867146 36 H 6.253979 7.327654 7.318578 6.228236 4.928252 37 H 2.886733 4.219968 5.268615 5.308449 4.319648 38 H 1.084473 2.129371 3.385857 3.877626 3.409858 39 H 2.147607 1.084337 2.159106 3.412567 3.876351 40 H 3.877793 3.412399 2.159707 1.084520 2.147667 41 H 3.398078 3.876075 3.396124 2.145603 1.084107 42 H 8.285400 9.437657 9.554870 8.543405 7.256614 43 H 7.676438 8.928581 9.295497 8.495354 7.171425 31 32 33 34 35 31 C 0.000000 32 H 15.330448 0.000000 33 H 12.827872 4.165822 0.000000 34 H 12.018651 5.236489 3.875253 0.000000 35 H 13.364748 6.164205 7.359166 4.263603 0.000000 36 H 8.636566 6.801787 5.435271 4.513228 5.833583 37 H 6.600297 10.683579 7.200609 7.002107 10.112522 38 H 4.578263 12.481367 9.212911 8.886351 11.493994 39 H 2.673823 14.620822 11.553969 11.066301 13.212770 40 H 2.675594 13.325617 11.362976 10.321024 11.134840 41 H 4.595070 10.907886 8.942765 7.907389 9.002227 42 H 10.878765 4.589751 3.830859 4.537355 6.140713 43 H 10.670339 5.132848 2.757872 4.520220 7.245497 36 37 38 39 40 36 H 0.000000 37 H 5.536831 0.000000 38 H 6.607867 2.215492 0.000000 39 H 8.327703 4.661196 2.450836 0.000000 40 H 6.553526 6.333623 4.962096 4.307514 0.000000 41 H 4.122211 4.804771 4.304307 4.960409 2.478003 42 H 2.674786 7.055799 8.452136 10.366169 8.887226 43 H 3.312288 6.013495 7.630930 9.744934 9.033856 41 42 43 41 H 0.000000 42 H 6.526847 0.000000 43 H 6.670649 1.782087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150424 0.0583496 0.0551731 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5477174717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000994 -0.000561 0.000321 Rot= 1.000000 0.000009 -0.000002 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2154 430. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732859 A.U. after 7 cycles NFock= 7 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 0.000008381 0.000008818 -0.000017677 2 9 -0.000006099 0.000005557 0.000006060 3 9 -0.000005552 0.000001503 0.000001294 4 8 0.000007571 0.000027761 -0.000003325 5 1 -0.000010846 -0.000003505 0.000007438 6 7 -0.000000384 -0.000002222 0.000001696 7 7 -0.000005229 0.000012781 0.000012357 8 7 -0.000000066 0.000012136 -0.000008280 9 7 -0.000009582 -0.000002746 0.000002328 10 7 0.000002318 -0.000002476 -0.000005082 11 6 -0.000003352 -0.000026251 0.000013471 12 6 -0.000000084 0.000000161 -0.000015173 13 6 0.000009485 0.000008974 -0.000007764 14 6 0.000020246 -0.000055315 0.000016296 15 6 -0.000021156 0.000045394 -0.000016597 16 6 -0.000011824 -0.000017351 0.000003532 17 6 0.000016169 -0.000003964 0.000004119 18 6 -0.000003058 0.000008143 -0.000002330 19 6 -0.000007740 -0.000008105 -0.000010018 20 6 0.000010212 -0.000010232 0.000013370 21 6 -0.000000679 0.000014095 -0.000010994 22 6 -0.000005685 -0.000007534 -0.000006191 23 6 -0.000005924 -0.000001938 0.000026644 24 6 0.000005009 -0.000003387 -0.000013930 25 6 0.000004144 -0.000005754 0.000000715 26 6 -0.000006951 0.000004840 0.000012216 27 6 0.000005251 -0.000007099 -0.000011005 28 6 -0.000001502 0.000004961 0.000003101 29 6 0.000003698 -0.000008350 -0.000004809 30 6 0.000004229 0.000011418 0.000007928 31 6 0.000005887 0.000002207 0.000006954 32 1 -0.000003042 -0.000000097 0.000001788 33 1 -0.000001186 -0.000002783 -0.000007883 34 1 0.000000315 0.000002709 -0.000005984 35 1 0.000002256 0.000005119 0.000003450 36 1 0.000005046 -0.000001364 0.000000448 37 1 0.000002721 0.000000720 -0.000000919 38 1 -0.000001670 0.000000011 0.000000253 39 1 0.000001270 -0.000000822 0.000002249 40 1 0.000002565 0.000001884 0.000001570 41 1 0.000001814 -0.000001561 0.000001208 42 1 -0.000005430 -0.000002425 -0.000001010 43 1 -0.000001548 -0.000003909 -0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055315 RMS 0.000010518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025819 RMS 0.000005223 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= -5.70D-08 DEPred=-4.52D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.27D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00266 0.00841 0.01116 0.01149 Eigenvalues --- 0.01186 0.01475 0.01553 0.01705 0.01780 Eigenvalues --- 0.01788 0.01831 0.02015 0.02055 0.02063 Eigenvalues --- 0.02066 0.02078 0.02127 0.02133 0.02163 Eigenvalues --- 0.02169 0.02171 0.02195 0.02201 0.02206 Eigenvalues --- 0.02244 0.02286 0.02294 0.02371 0.02446 Eigenvalues --- 0.02459 0.02505 0.02526 0.03748 0.04482 Eigenvalues --- 0.05503 0.06308 0.06571 0.06758 0.07422 Eigenvalues --- 0.08249 0.08468 0.09412 0.12178 0.12916 Eigenvalues --- 0.15770 0.15942 0.15962 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16045 0.16121 Eigenvalues --- 0.16404 0.17720 0.20572 0.22038 0.22085 Eigenvalues --- 0.22502 0.22989 0.23436 0.23586 0.23773 Eigenvalues --- 0.23860 0.24022 0.24500 0.24892 0.24978 Eigenvalues --- 0.25001 0.25068 0.25305 0.25842 0.26317 Eigenvalues --- 0.27190 0.27970 0.31095 0.32802 0.34320 Eigenvalues --- 0.34525 0.34723 0.34951 0.35247 0.35319 Eigenvalues --- 0.35356 0.35374 0.35441 0.35519 0.35688 Eigenvalues --- 0.35789 0.35881 0.36274 0.37485 0.38485 Eigenvalues --- 0.39888 0.41149 0.41219 0.41720 0.42358 Eigenvalues --- 0.43444 0.44120 0.44593 0.45400 0.45861 Eigenvalues --- 0.46530 0.46627 0.46809 0.47050 0.48298 Eigenvalues --- 0.48922 0.49834 0.51452 0.52083 0.53547 Eigenvalues --- 0.53740 0.54070 0.55084 0.56338 0.56890 Eigenvalues --- 0.60386 0.67178 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.37203174D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.91559 -1.37926 -0.30669 -0.22964 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00227643 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000314 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 3.34968 -0.00001 -0.00013 0.00000 -0.00012 3.34955 R2 3.18092 0.00002 -0.00007 0.00010 0.00002 3.18094 R3 2.54861 -0.00000 0.00005 -0.00002 0.00002 2.54864 R4 2.59800 -0.00000 -0.00004 -0.00003 -0.00008 2.59792 R5 1.82748 0.00001 0.00004 -0.00000 0.00004 1.82752 R6 2.66115 -0.00002 -0.00007 -0.00003 -0.00011 2.66105 R7 2.56889 -0.00001 -0.00002 -0.00002 -0.00003 2.56885 R8 2.49633 -0.00002 0.00006 -0.00003 0.00003 2.49636 R9 2.55576 -0.00001 0.00001 -0.00002 -0.00001 2.55574 R10 2.49611 0.00001 0.00001 0.00001 0.00002 2.49613 R11 2.54531 0.00001 -0.00005 0.00003 -0.00001 2.54530 R12 2.72473 -0.00000 0.00003 -0.00001 0.00002 2.72475 R13 2.53755 0.00000 0.00004 -0.00002 0.00002 2.53757 R14 2.52725 0.00000 -0.00005 0.00004 -0.00001 2.52724 R15 2.19736 -0.00001 -0.00002 0.00000 -0.00001 2.19734 R16 2.04436 -0.00000 0.00002 -0.00001 0.00001 2.04436 R17 2.04140 -0.00000 0.00002 -0.00002 0.00001 2.04140 R18 2.92997 0.00000 0.00001 0.00001 0.00001 2.92999 R19 2.05564 -0.00000 0.00004 -0.00003 0.00001 2.05566 R20 2.06472 0.00000 0.00003 -0.00001 0.00002 2.06474 R21 2.95519 0.00003 -0.00010 0.00017 0.00008 2.95527 R22 2.79497 -0.00000 -0.00004 -0.00003 -0.00006 2.79491 R23 2.64307 0.00001 0.00006 -0.00001 0.00005 2.64312 R24 2.63849 -0.00001 -0.00000 -0.00002 -0.00002 2.63847 R25 2.62173 -0.00000 0.00002 -0.00002 -0.00000 2.62173 R26 2.04758 -0.00000 0.00003 -0.00002 0.00001 2.04760 R27 2.63864 0.00000 -0.00011 0.00007 -0.00004 2.63859 R28 2.61807 -0.00001 0.00006 -0.00006 -0.00000 2.61807 R29 2.06019 -0.00000 0.00003 -0.00002 0.00001 2.06020 R30 2.58837 0.00000 0.00012 -0.00004 0.00007 2.58844 R31 2.61002 0.00000 -0.00001 0.00003 0.00002 2.61004 R32 2.05073 -0.00000 0.00003 -0.00001 0.00001 2.05075 R33 2.65759 -0.00000 0.00012 -0.00006 0.00005 2.65764 R34 2.04419 -0.00000 0.00002 -0.00001 0.00001 2.04420 R35 2.78016 0.00001 -0.00006 0.00006 -0.00000 2.78016 R36 2.64892 0.00000 -0.00002 0.00002 0.00000 2.64893 R37 2.65037 0.00001 -0.00003 0.00003 0.00000 2.65037 R38 2.61955 -0.00001 0.00001 -0.00002 -0.00001 2.61954 R39 2.04936 -0.00000 0.00002 -0.00001 0.00000 2.04936 R40 2.64872 0.00000 -0.00003 0.00002 -0.00001 2.64871 R41 2.04910 0.00000 0.00002 -0.00000 0.00001 2.04911 R42 2.65034 -0.00000 -0.00003 0.00001 -0.00002 2.65032 R43 2.70213 -0.00000 0.00006 -0.00003 0.00004 2.70217 R44 2.61748 -0.00000 0.00003 -0.00002 0.00001 2.61749 R45 2.04945 0.00000 0.00001 0.00000 0.00001 2.04945 R46 2.04866 -0.00000 0.00001 -0.00001 -0.00000 2.04866 A1 1.55396 0.00000 0.00001 0.00002 0.00003 1.55399 A2 1.90726 0.00000 -0.00005 0.00005 -0.00000 1.90726 A3 1.78766 -0.00001 0.00002 -0.00004 -0.00001 1.78765 A4 1.78569 -0.00001 0.00000 -0.00002 -0.00002 1.78566 A5 1.91554 0.00000 0.00003 -0.00002 0.00002 1.91556 A6 2.11318 -0.00001 0.00005 -0.00003 0.00002 2.11320 A7 2.25396 0.00000 -0.00008 0.00004 -0.00004 2.25392 A8 1.95778 0.00000 -0.00002 0.00003 0.00001 1.95779 A9 2.01043 0.00002 -0.00002 0.00004 0.00003 2.01045 A10 2.15141 -0.00001 -0.00001 -0.00001 -0.00002 2.15139 A11 2.12133 -0.00001 0.00003 -0.00004 -0.00001 2.12132 A12 1.92544 0.00000 -0.00004 0.00003 -0.00001 1.92544 A13 2.21619 -0.00001 -0.00000 -0.00005 -0.00005 2.21614 A14 2.14155 0.00001 0.00004 0.00001 0.00006 2.14161 A15 1.95786 0.00000 -0.00005 0.00004 -0.00001 1.95784 A16 1.87871 0.00000 -0.00000 -0.00001 -0.00001 1.87870 A17 1.90752 -0.00000 -0.00008 0.00005 -0.00003 1.90749 A18 1.92149 -0.00000 0.00005 -0.00006 -0.00001 1.92148 A19 1.88468 -0.00000 0.00007 -0.00003 0.00004 1.88472 A20 1.91349 0.00000 0.00001 0.00001 0.00002 1.91351 A21 1.83573 -0.00000 0.00008 0.00005 0.00013 1.83586 A22 1.95568 0.00000 0.00006 -0.00001 0.00005 1.95574 A23 1.95665 0.00000 0.00011 -0.00004 0.00007 1.95671 A24 1.93372 0.00000 -0.00007 0.00001 -0.00006 1.93366 A25 1.93151 0.00001 -0.00011 0.00010 -0.00001 1.93150 A26 1.85242 -0.00001 -0.00008 -0.00009 -0.00017 1.85225 A27 2.09266 -0.00001 0.00009 -0.00009 -0.00000 2.09266 A28 2.13002 -0.00000 -0.00004 0.00002 -0.00002 2.13000 A29 2.05929 0.00001 -0.00005 0.00007 0.00002 2.05931 A30 2.07384 -0.00001 -0.00003 -0.00002 -0.00004 2.07380 A31 2.13701 0.00001 0.00019 -0.00004 0.00015 2.13716 A32 2.07096 0.00000 -0.00017 0.00005 -0.00011 2.07084 A33 2.06367 0.00000 -0.00001 -0.00000 -0.00001 2.06366 A34 2.08979 -0.00001 -0.00003 -0.00001 -0.00003 2.08976 A35 2.12867 0.00001 0.00005 -0.00001 0.00004 2.12871 A36 2.07768 -0.00000 0.00007 -0.00007 0.00000 2.07768 A37 2.06184 0.00001 -0.00001 0.00006 0.00005 2.06189 A38 2.14246 -0.00000 -0.00006 0.00000 -0.00005 2.14241 A39 2.07292 0.00001 -0.00014 0.00013 -0.00001 2.07291 A40 2.04651 0.00001 -0.00009 0.00010 0.00001 2.04653 A41 2.08578 -0.00000 -0.00001 0.00002 0.00001 2.08579 A42 2.15028 -0.00001 0.00010 -0.00011 -0.00002 2.15026 A43 2.22992 -0.00001 0.00006 -0.00005 0.00001 2.22992 A44 2.04150 0.00000 0.00004 0.00001 0.00005 2.04155 A45 2.01176 0.00000 -0.00010 0.00004 -0.00006 2.01171 A46 1.96697 -0.00000 0.00004 -0.00003 0.00001 1.96698 A47 2.19065 -0.00000 0.00007 -0.00003 0.00004 2.19069 A48 2.12426 0.00001 -0.00010 0.00005 -0.00004 2.12421 A49 1.95060 -0.00001 0.00001 -0.00003 -0.00003 1.95057 A50 2.09873 0.00000 -0.00007 0.00002 -0.00006 2.09867 A51 2.23383 0.00000 0.00007 0.00002 0.00009 2.23391 A52 1.99542 0.00000 -0.00004 0.00002 -0.00002 1.99540 A53 2.10032 -0.00000 -0.00007 0.00001 -0.00006 2.10026 A54 2.18740 -0.00000 0.00011 -0.00002 0.00008 2.18748 A55 2.12220 0.00000 0.00001 0.00002 0.00003 2.12223 A56 2.08033 -0.00000 0.00000 0.00000 0.00000 2.08033 A57 2.08065 -0.00000 -0.00001 -0.00002 -0.00003 2.08062 A58 2.10484 0.00000 0.00000 0.00002 0.00002 2.10486 A59 2.10938 -0.00000 0.00002 -0.00001 0.00002 2.10940 A60 2.06895 -0.00000 -0.00002 -0.00001 -0.00004 2.06891 A61 2.08930 0.00000 0.00002 -0.00001 0.00001 2.08931 A62 2.09891 0.00000 -0.00001 0.00001 -0.00000 2.09891 A63 2.09497 -0.00000 -0.00001 0.00000 -0.00001 2.09496 A64 2.09720 -0.00000 -0.00002 0.00000 -0.00002 2.09717 A65 2.09240 0.00000 0.00002 -0.00000 0.00002 2.09242 A66 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A67 2.08835 0.00000 0.00001 0.00001 0.00002 2.08837 A68 2.09444 -0.00000 -0.00002 0.00000 -0.00001 2.09442 A69 2.10039 -0.00000 0.00001 -0.00001 -0.00000 2.10039 A70 2.10602 0.00000 0.00000 0.00000 0.00001 2.10603 A71 2.07962 -0.00000 0.00002 -0.00001 0.00001 2.07963 A72 2.09754 0.00000 -0.00002 0.00000 -0.00002 2.09753 A73 3.14191 0.00000 0.00003 -0.00002 0.00002 3.14192 A74 3.14138 -0.00000 -0.00039 0.00027 -0.00013 3.14125 D1 -0.00689 0.00000 0.00002 0.00001 0.00003 -0.00686 D2 3.08025 0.00000 0.00031 -0.00010 0.00021 3.08047 D3 0.00149 -0.00000 0.00008 -0.00004 0.00005 0.00154 D4 3.13520 0.00000 0.00017 0.00006 0.00022 3.13542 D5 -2.88401 -0.00000 0.00113 -0.00063 0.00050 -2.88350 D6 -0.78176 0.00000 0.00113 -0.00060 0.00054 -0.78122 D7 1.29907 -0.00001 0.00116 -0.00076 0.00040 1.29947 D8 0.00211 0.00000 -0.00007 0.00006 -0.00002 0.00209 D9 3.13607 0.00000 -0.00007 0.00008 0.00001 3.13608 D10 -0.00442 -0.00000 0.00007 -0.00010 -0.00004 -0.00446 D11 3.13904 -0.00000 -0.00004 0.00002 -0.00001 3.13903 D12 -0.00377 -0.00000 -0.00001 -0.00008 -0.00008 -0.00385 D13 -3.11435 -0.00000 0.00016 -0.00011 0.00005 -3.11430 D14 0.00101 0.00000 0.00005 0.00001 0.00006 0.00107 D15 -3.13310 -0.00000 0.00004 -0.00001 0.00003 -3.13307 D16 0.00544 0.00000 -0.00004 0.00012 0.00008 0.00552 D17 -3.13793 0.00000 0.00006 -0.00000 0.00006 -3.13788 D18 3.11278 0.00000 -0.00022 0.00015 -0.00006 3.11272 D19 -0.03059 0.00000 -0.00012 0.00003 -0.00008 -0.03068 D20 1.78141 -0.00000 -0.00007 0.00001 -0.00006 1.78135 D21 -0.33500 0.00000 -0.00010 0.00006 -0.00004 -0.33503 D22 -2.41206 -0.00000 -0.00007 0.00003 -0.00004 -2.41209 D23 -1.32255 -0.00000 0.00013 -0.00003 0.00010 -1.32245 D24 2.84424 0.00000 0.00010 0.00002 0.00012 2.84436 D25 0.76717 -0.00000 0.00013 -0.00001 0.00012 0.76730 D26 0.01057 -0.00000 -0.00013 0.00002 -0.00010 0.01047 D27 -3.07893 -0.00000 -0.00041 0.00013 -0.00028 -3.07921 D28 -0.00958 -0.00000 0.00020 -0.00005 0.00014 -0.00944 D29 -3.14111 0.00000 0.00004 -0.00003 0.00002 -3.14109 D30 1.14087 0.00000 -0.00013 0.00032 0.00020 1.14106 D31 -0.97580 -0.00001 -0.00022 0.00030 0.00009 -0.97571 D32 -3.02570 0.00000 -0.00001 0.00036 0.00035 -3.02535 D33 -3.05069 0.00000 -0.00013 0.00030 0.00017 -3.05052 D34 1.11583 -0.00000 -0.00022 0.00028 0.00006 1.11589 D35 -0.93407 0.00000 -0.00001 0.00033 0.00032 -0.93375 D36 -0.96214 0.00000 -0.00005 0.00026 0.00022 -0.96193 D37 -3.07881 -0.00000 -0.00013 0.00024 0.00011 -3.07870 D38 1.15448 0.00000 0.00008 0.00029 0.00037 1.15484 D39 -0.04280 -0.00000 0.00011 -0.00003 0.00007 -0.04273 D40 -3.13033 -0.00001 0.00014 -0.00009 0.00005 -3.13028 D41 2.00153 -0.00000 0.00020 0.00002 0.00023 2.00176 D42 -1.08600 -0.00000 0.00023 -0.00003 0.00020 -1.08580 D43 -2.18392 0.00000 -0.00002 0.00009 0.00007 -2.18385 D44 1.01173 -0.00000 0.00001 0.00003 0.00005 1.01178 D45 0.11305 -0.00000 -0.00069 -0.00004 -0.00074 0.11232 D46 -3.02553 0.00000 -0.00051 0.00005 -0.00045 -3.02598 D47 -1.93045 -0.00000 -0.00079 -0.00014 -0.00093 -1.93139 D48 1.21415 -0.00000 -0.00061 -0.00004 -0.00065 1.21350 D49 2.25357 -0.00000 -0.00060 -0.00015 -0.00075 2.25282 D50 -0.88502 -0.00000 -0.00041 -0.00005 -0.00046 -0.88548 D51 -3.11146 0.00000 -0.00012 0.00006 -0.00006 -3.11152 D52 -0.02713 -0.00000 -0.00013 -0.00003 -0.00016 -0.02729 D53 -0.02177 0.00000 -0.00015 0.00011 -0.00004 -0.02180 D54 3.06256 -0.00000 -0.00016 0.00003 -0.00013 3.06243 D55 0.05301 -0.00000 0.00025 -0.00021 0.00005 0.05305 D56 -3.12632 -0.00000 0.00020 -0.00004 0.00016 -3.12616 D57 -3.03551 -0.00000 0.00028 -0.00026 0.00002 -3.03549 D58 0.06835 -0.00000 0.00022 -0.00009 0.00013 0.06848 D59 3.13897 0.00000 -0.00023 0.00022 -0.00001 3.13897 D60 -0.05216 -0.00000 0.00002 -0.00008 -0.00006 -0.05222 D61 0.05245 0.00001 -0.00023 0.00031 0.00008 0.05253 D62 -3.13868 0.00000 0.00001 0.00001 0.00002 -3.13866 D63 -3.10951 -0.00000 0.00031 -0.00029 0.00001 -3.10950 D64 0.08321 -0.00000 0.00027 -0.00019 0.00008 0.08330 D65 0.08234 -0.00000 0.00006 0.00001 0.00007 0.08241 D66 -3.00812 0.00000 0.00003 0.00011 0.00014 -3.00798 D67 -0.03623 0.00000 0.00001 0.00002 0.00003 -0.03621 D68 3.05174 -0.00000 0.00004 -0.00009 -0.00005 3.05170 D69 3.06420 0.00000 -0.00021 0.00020 -0.00001 3.06418 D70 -0.03885 0.00000 -0.00015 0.00003 -0.00013 -0.03898 D71 0.07569 0.00000 0.00006 0.00027 0.00033 0.07602 D72 -3.12495 0.00000 0.00038 0.00015 0.00052 -3.12443 D73 -3.06886 0.00000 -0.00013 0.00017 0.00004 -3.06882 D74 0.01367 0.00000 0.00019 0.00005 0.00024 0.01392 D75 0.00423 0.00000 -0.00018 0.00006 -0.00012 0.00411 D76 3.13517 0.00000 -0.00002 0.00003 0.00001 3.13519 D77 -3.12872 -0.00000 -0.00027 -0.00004 -0.00031 -3.12903 D78 0.00222 -0.00000 -0.00011 -0.00007 -0.00018 0.00204 D79 -3.06774 -0.00001 -0.00275 -0.00024 -0.00300 -3.07074 D80 0.07363 -0.00001 -0.00263 -0.00025 -0.00288 0.07075 D81 0.08510 -0.00001 -0.00292 -0.00021 -0.00314 0.08196 D82 -3.05672 -0.00001 -0.00280 -0.00022 -0.00302 -3.05973 D83 -3.13891 0.00000 0.00004 -0.00001 0.00004 -3.13887 D84 0.00883 -0.00000 -0.00017 -0.00001 -0.00018 0.00865 D85 0.00291 -0.00000 -0.00008 -0.00000 -0.00008 0.00283 D86 -3.13254 -0.00000 -0.00029 -0.00001 -0.00030 -3.13284 D87 3.13915 -0.00000 -0.00005 0.00000 -0.00004 3.13911 D88 -0.00104 -0.00000 -0.00006 -0.00000 -0.00006 -0.00110 D89 -0.00266 0.00000 0.00008 -0.00000 0.00008 -0.00258 D90 3.14034 0.00000 0.00006 -0.00001 0.00006 3.14040 D91 -0.00102 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 0.00024 0.00001 0.00025 3.13482 D94 -0.00509 0.00000 0.00018 0.00000 0.00018 -0.00491 D95 -0.00116 0.00000 0.00002 -0.00001 0.00001 -0.00115 D96 3.14109 0.00000 -0.00002 -0.00001 -0.00003 3.14105 D97 3.13851 0.00000 0.00008 -0.00000 0.00008 3.13859 D98 -0.00243 0.00000 0.00004 -0.00000 0.00004 -0.00240 D99 0.00141 -0.00000 -0.00002 0.00001 -0.00002 0.00139 D100 -3.14102 0.00000 -0.00000 0.00001 0.00001 -3.14101 D101 -3.14084 -0.00000 0.00002 0.00001 0.00003 -3.14081 D102 -0.00008 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 -3.14024 -0.00000 -0.00005 -0.00000 -0.00005 -3.14029 D106 -0.00006 -0.00000 -0.00003 0.00000 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.013732 0.000006 NO RMS Displacement 0.002276 0.000004 NO Predicted change in Energy=-6.707961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183261 5.354575 7.720690 2 9 0 -0.340727 7.434604 1.430616 3 9 0 2.936975 10.161314 4.812613 4 8 0 2.701255 5.928971 5.036756 5 1 0 1.754697 5.739511 4.978575 6 7 0 5.192600 6.069073 1.653156 7 7 0 4.920944 8.136499 2.532432 8 7 0 4.745864 7.188734 3.481213 9 7 0 1.869499 7.727324 8.747147 10 7 0 -0.079832 9.143754 15.959688 11 6 0 5.186554 7.414460 1.458715 12 6 0 4.907259 5.966431 2.938899 13 6 0 4.397437 7.545385 4.834137 14 6 0 2.891914 7.321100 5.129254 15 6 0 2.003396 8.104620 4.108329 16 6 0 1.189343 7.404831 3.211718 17 6 0 0.437751 8.121299 2.291639 18 6 0 0.423733 9.517420 2.275614 19 6 0 1.257487 10.208349 3.139827 20 6 0 2.037660 9.497129 4.012573 21 6 0 2.538710 7.843714 6.467003 22 6 0 2.187920 7.122352 7.591378 23 6 0 1.760041 5.502733 9.343149 24 6 0 1.635971 6.849514 9.728696 25 6 0 1.270825 7.319167 11.074249 26 6 0 1.102313 6.427572 12.142691 27 6 0 0.754888 6.892434 13.401559 28 6 0 0.571528 8.266537 13.608442 29 6 0 0.740100 9.167577 12.546989 30 6 0 1.087037 8.692260 11.293095 31 6 0 0.212464 8.750155 14.905311 32 1 0 5.389727 7.876671 0.501930 33 1 0 4.809754 5.056026 3.512157 34 1 0 1.162743 6.322279 3.173833 35 1 0 -0.283104 10.016911 1.612700 36 1 0 2.549894 8.921516 6.593074 37 1 0 1.611060 4.619865 9.950210 38 1 0 1.245667 5.361416 12.005415 39 1 0 0.626753 6.197884 14.224348 40 1 0 0.598108 10.230328 12.710062 41 1 0 1.218692 9.381095 10.466379 42 1 0 4.653906 8.593051 4.975353 43 1 0 4.972931 6.929559 5.529388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668310 5.442075 0.000000 4 O 2.793161 4.952255 4.244824 0.000000 5 H 2.801970 4.455576 4.580138 0.967084 0.000000 6 N 6.810404 5.703675 5.640607 4.204186 4.794393 7 N 6.492460 5.421424 3.638026 4.008971 4.664150 8 N 5.282446 5.489882 3.725713 2.861319 3.645466 9 N 2.604227 7.648686 4.748091 4.206292 4.262243 10 N 9.346688 14.631582 11.592835 11.720909 11.642131 11 C 7.243978 5.527389 4.884101 4.602800 5.193507 12 C 5.537152 5.654362 4.998986 3.044481 3.761704 13 C 4.246694 5.834931 2.996080 2.351783 3.204078 14 C 3.329407 4.913529 2.858164 1.408166 1.953815 15 C 4.543595 3.621322 2.365920 2.466259 2.532375 16 C 5.051955 2.348260 3.635283 2.791917 2.492930 17 C 6.338467 1.348680 4.094276 4.179165 3.824511 18 C 7.076304 2.374140 3.628684 5.068331 4.832190 19 C 6.737989 3.628960 2.370887 4.898560 4.857853 20 C 5.561662 4.071515 1.374762 3.771082 3.890106 21 C 2.809607 5.815816 2.875219 2.395468 2.694024 22 C 1.772507 6.666824 4.185439 2.865967 2.987754 23 C 1.683282 8.411512 6.604037 4.428609 4.370995 24 C 2.562510 8.550309 6.068649 4.898625 4.879534 25 C 3.992308 9.778040 7.075446 6.358466 6.315591 26 C 4.676951 10.855645 8.428337 7.300653 7.226590 27 C 6.056198 12.033195 9.445478 8.642136 8.560111 28 C 6.763345 12.240252 9.303339 9.136397 9.069750 29 C 6.317822 11.302439 8.101503 8.410607 8.370302 30 C 5.010382 10.044337 6.897611 7.027321 7.002690 31 C 8.187356 13.550059 10.548786 10.561323 10.487257 32 H 8.291736 5.822026 5.460547 5.620149 6.149898 33 H 4.969844 6.043004 5.591284 2.744487 3.457009 34 H 4.759393 2.556656 4.535602 2.447896 1.986737 35 H 8.070185 2.589360 4.541939 6.110795 5.811876 36 H 3.758857 6.100620 2.203854 3.376442 3.655695 37 H 2.416189 9.182358 7.672066 5.200414 5.098175 38 H 4.386114 10.892250 8.811125 7.141642 7.055391 39 H 6.740286 12.889727 10.470275 9.422723 9.325593 40 H 7.153986 11.658618 8.236793 9.044585 9.015600 41 H 4.968105 9.373666 5.960394 6.602723 6.607907 42 H 4.912096 6.233259 2.331048 3.303626 4.067938 43 H 3.881319 6.729782 3.886274 2.530687 3.475147 6 7 8 9 10 6 N 0.000000 7 N 2.263001 0.000000 8 N 2.189750 1.352441 0.000000 9 N 8.007341 6.935519 6.024418 0.000000 10 N 15.554069 14.363619 13.521161 7.604401 0.000000 11 C 1.359378 1.320893 2.082224 8.013861 15.524287 12 C 1.321019 2.207849 1.346914 6.787081 14.300609 13 C 3.595890 2.433377 1.441876 4.662104 12.098703 14 C 4.352469 3.394896 2.484087 3.781468 11.377682 15 C 4.510249 3.316105 2.958589 4.656062 12.077846 16 C 4.498826 3.862851 3.573257 5.586375 12.928472 17 C 5.218035 4.489681 4.565589 6.624100 13.716008 18 C 5.917824 4.711455 5.055399 6.868437 13.698434 19 C 5.901603 4.252342 4.626380 6.162149 12.933315 20 C 5.222266 3.515033 3.597971 5.057338 12.138459 21 C 5.776297 4.608862 3.770341 2.379169 9.932671 22 C 6.737951 5.838737 4.841585 1.342827 8.902661 23 C 8.440331 7.957003 6.791173 2.305646 7.773079 24 C 8.858501 8.014586 6.986956 1.337357 6.858045 25 C 10.281053 9.324915 8.351473 2.437295 5.387106 26 C 11.264516 10.481387 9.427409 3.715865 4.831623 27 C 12.585554 11.706478 10.697147 4.858287 3.508451 28 C 13.004308 11.900098 11.006703 5.060402 2.592709 29 C 12.169679 10.901098 10.106942 4.217663 3.509896 30 C 10.801166 9.578984 8.756318 2.832879 4.831410 31 C 14.408663 13.252717 12.389503 6.458710 1.162785 32 H 2.152113 2.100049 3.124731 8.966488 16.445786 33 H 2.151446 3.234431 2.133889 6.571610 13.984228 34 H 4.314664 4.222188 3.699187 5.790983 13.152293 35 H 6.750585 5.609276 6.064688 7.795912 14.374972 36 H 6.286741 4.767279 4.184316 2.555203 9.731306 37 H 9.152526 8.851298 7.633741 3.342222 7.709638 38 H 11.101726 10.533098 9.394279 4.074677 5.630214 39 H 13.375292 12.605523 11.548325 5.820940 3.491249 40 H 12.675984 11.254119 10.565360 4.856559 3.492895 41 H 10.219312 8.843257 8.126496 2.472704 5.649685 42 H 4.206857 2.499522 2.052564 4.767477 11.973603 43 H 3.976665 3.231277 2.076958 4.541111 11.799332 11 12 13 14 15 11 C 0.000000 12 C 2.089435 0.000000 13 C 3.468908 2.518917 0.000000 14 C 4.329774 3.270229 1.550482 0.000000 15 C 4.198722 3.791021 2.563391 1.563859 0.000000 16 C 4.364724 3.995788 3.597759 2.565678 1.398677 17 C 4.872835 5.003889 4.740790 3.836052 2.398309 18 C 5.270126 5.757732 5.121063 4.365661 2.801818 19 C 5.105832 5.599561 4.452118 3.868511 2.433116 20 C 4.557986 4.674741 3.170618 2.590719 1.396218 21 C 5.681398 4.645614 2.492011 1.479003 2.432689 22 C 6.832766 5.511490 3.558553 2.568495 3.623608 23 C 8.806815 7.150833 5.608874 4.726998 5.850844 24 C 9.017671 7.588313 5.662741 4.791102 5.770513 25 C 10.382702 9.013183 6.983257 6.162053 7.048237 26 C 11.480519 9.969958 8.094585 7.293105 8.256841 27 C 12.749262 11.294552 9.332482 8.554628 9.454750 28 C 13.024606 11.744284 9.599274 8.841644 9.608778 29 C 12.074527 10.951162 8.688827 7.941196 8.598651 30 C 10.730976 9.582110 7.347939 6.567389 7.266767 31 C 14.399187 13.152385 10.972421 10.236843 10.963530 32 H 1.081830 3.133786 4.456726 5.287708 4.952304 33 H 3.149732 1.080263 2.848604 3.379893 4.186286 34 H 4.508386 3.768716 3.836124 2.794879 2.180990 35 H 6.059177 6.716030 6.196254 5.451081 3.887558 36 H 5.965303 5.257632 2.898450 2.195695 2.672067 37 H 9.628053 7.863628 6.518954 5.672643 6.813591 38 H 11.444581 9.796683 8.132071 7.337035 8.394241 39 H 13.610042 12.072186 10.208324 9.439985 10.385790 40 H 12.473001 11.498923 9.147350 8.437642 8.971248 41 H 10.037409 9.051431 6.722827 5.960550 6.532224 42 H 3.746936 3.333236 1.087807 2.178568 2.831166 43 H 4.105014 2.764518 1.092616 2.155005 3.495471 16 17 18 19 20 16 C 0.000000 17 C 1.387358 0.000000 18 C 2.434232 1.396284 0.000000 19 C 2.805268 2.397326 1.385421 0.000000 20 C 2.395563 2.722909 2.371118 1.369742 0.000000 21 C 3.551097 4.682387 4.984191 4.278216 3.001508 22 C 4.500930 5.669940 6.091474 5.495943 4.297672 23 C 6.445007 7.637351 8.237323 7.802346 6.666881 24 C 6.555826 7.639567 8.008475 7.405284 6.312311 25 C 7.863419 8.858423 9.108560 8.444087 7.429590 26 C 8.984703 10.017664 10.361798 9.765753 8.740473 27 C 10.211961 11.182173 11.436208 10.795881 9.827664 28 C 10.450651 11.318525 11.402611 10.669259 9.784917 29 C 9.510856 10.313017 10.282200 9.478692 8.638780 30 C 8.183923 9.042885 9.079418 8.294780 7.386304 31 C 11.811194 12.631348 12.654746 11.901472 11.069826 32 H 5.020838 5.271145 5.522600 5.428686 5.117309 33 H 4.326029 5.477224 6.377324 6.269264 5.259118 34 H 1.083541 2.130810 3.400274 3.887374 3.398329 35 H 3.398224 2.138676 1.090213 2.177656 3.378685 36 H 3.947784 4.858378 4.849343 3.905275 2.693083 37 H 7.303502 8.502376 9.181242 8.816886 7.695792 38 H 9.028168 10.130504 10.612114 10.104036 9.034206 39 H 11.092847 12.088209 12.402935 11.804587 10.823863 40 H 9.927312 10.630957 10.460227 9.592949 8.846253 41 H 7.519081 8.308027 8.230381 7.373210 6.506595 42 H 4.065154 5.020044 5.102687 4.184974 2.930707 43 H 4.462401 5.698344 6.162733 5.501363 4.184371 21 22 23 24 25 21 C 0.000000 22 C 1.381172 0.000000 23 C 3.789292 2.423829 0.000000 24 C 3.527324 2.224234 1.406364 0.000000 25 C 4.807224 3.606964 2.556457 1.471196 0.000000 26 C 6.023466 4.730298 3.020823 2.508027 1.401751 27 C 7.223228 5.988709 4.405938 3.777310 2.421706 28 C 7.419484 6.334583 5.219569 4.265375 2.794398 29 C 6.477179 5.553126 4.973526 3.757497 2.422242 30 C 5.110631 4.168844 3.798461 2.478787 1.402518 31 C 8.799892 7.748922 6.624077 5.695275 4.224322 32 H 6.611466 7.815423 9.847708 10.013938 11.360022 33 H 4.654027 5.271031 6.595511 7.206584 8.650495 34 H 3.879822 4.604977 6.252110 6.593038 7.963796 35 H 6.020770 7.087244 9.182162 8.921023 9.960594 36 H 1.085208 2.089169 4.458123 3.867890 4.927927 37 H 4.835956 3.487018 1.081746 2.240763 2.943714 38 H 6.205463 4.844838 2.715181 2.747766 2.168061 39 H 8.157251 6.876640 5.059020 4.653389 3.405177 40 H 6.959716 6.195800 5.919151 4.625539 3.406361 41 H 4.483413 3.782453 4.073868 2.669682 2.150296 42 H 2.694546 3.884280 6.082940 5.894245 7.089750 43 H 2.764098 3.470628 5.186836 5.364317 6.678538 26 27 28 29 30 26 C 0.000000 27 C 1.386199 0.000000 28 C 2.410799 1.401635 0.000000 29 C 2.793257 2.430388 1.402488 0.000000 30 C 2.418855 2.792009 2.409942 1.385115 0.000000 31 C 3.717297 2.450841 1.429924 2.452412 3.717033 32 H 12.489561 13.742302 13.969527 12.975705 11.645925 33 H 9.492755 10.845027 11.410737 10.728241 9.360760 34 H 8.969680 10.251722 10.630651 9.804612 8.458425 35 H 11.210864 12.239975 12.152862 11.014854 9.866207 36 H 6.254079 7.327665 7.318355 6.227761 4.927749 37 H 2.886798 4.220119 5.268918 5.308815 4.319993 38 H 1.084473 2.129342 3.385836 3.877598 3.409850 39 H 2.147605 1.084344 2.159101 3.412545 3.876341 40 H 3.877769 3.412372 2.159692 1.084525 2.147674 41 H 3.398068 3.876058 3.396119 2.145596 1.084107 42 H 8.286969 9.439035 9.555242 8.542695 7.255774 43 H 7.679157 8.931088 9.296826 8.495429 7.171304 31 32 33 34 35 31 C 0.000000 32 H 15.330506 0.000000 33 H 12.829094 4.165798 0.000000 34 H 12.017704 5.236659 3.875378 0.000000 35 H 13.362028 6.164045 7.359044 4.263557 0.000000 36 H 8.636332 6.801352 5.435167 4.513472 5.833515 37 H 6.600636 10.684339 7.202112 7.001320 10.110887 38 H 4.578260 12.483185 9.215824 8.884085 11.489965 39 H 2.673843 14.622210 11.556487 11.064206 13.208576 40 H 2.675585 13.324331 11.362783 10.321402 11.134340 41 H 4.595074 10.906469 8.942212 7.908269 9.002627 42 H 10.879116 4.589787 3.830898 4.537632 6.140756 43 H 10.671671 5.132843 2.757893 4.520505 7.245557 36 37 38 39 40 36 H 0.000000 37 H 5.536783 0.000000 38 H 6.608233 2.215237 0.000000 39 H 8.327844 4.661251 2.450796 0.000000 40 H 6.552862 6.334047 4.962073 4.307493 0.000000 41 H 4.121383 4.805173 4.304321 4.960399 2.477990 42 H 2.674281 7.056509 8.454663 10.368158 8.885713 43 H 3.312164 6.015026 7.634821 9.748177 9.033063 41 42 43 41 H 0.000000 42 H 6.524805 0.000000 43 H 6.669199 1.782116 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150285 0.0583519 0.0551795 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5785980823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.003043 -0.001773 0.001045 Rot= 1.000000 0.000031 -0.000008 -0.000113 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 4.22D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1922 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2488 1736. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732867 A.U. after 8 cycles NFock= 8 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 0.000009039 -0.000008053 -0.000009637 2 9 -0.000001073 0.000005889 0.000010455 3 9 0.000007512 0.000017115 0.000008514 4 8 -0.000015894 0.000005621 -0.000013148 5 1 0.000010910 -0.000000678 0.000008394 6 7 -0.000004693 -0.000007942 0.000016663 7 7 0.000007713 0.000006032 0.000006738 8 7 -0.000014238 0.000005942 0.000005149 9 7 -0.000002672 -0.000008505 -0.000013279 10 7 0.000002606 0.000002875 0.000011024 11 6 -0.000006228 -0.000008394 0.000001831 12 6 0.000009264 -0.000007567 -0.000028620 13 6 0.000012583 -0.000002711 -0.000012613 14 6 0.000042168 -0.000009942 0.000007160 15 6 -0.000026185 0.000018916 -0.000022853 16 6 -0.000008565 -0.000003473 0.000002028 17 6 0.000005070 -0.000028009 -0.000005476 18 6 0.000000733 0.000035141 0.000003693 19 6 0.000011213 -0.000017741 0.000005264 20 6 -0.000027425 -0.000004255 -0.000011430 21 6 -0.000015369 0.000009438 0.000009510 22 6 -0.000010800 0.000017855 0.000003214 23 6 -0.000008598 0.000013874 0.000025960 24 6 0.000009598 -0.000021162 -0.000017986 25 6 -0.000000050 -0.000009841 0.000008021 26 6 -0.000003693 -0.000001870 0.000007137 27 6 0.000003942 -0.000014686 0.000000201 28 6 -0.000001110 0.000009830 0.000016800 29 6 0.000004056 0.000001958 -0.000009695 30 6 0.000002050 0.000014781 0.000010359 31 6 0.000004969 -0.000008547 -0.000022894 32 1 -0.000003800 0.000000563 0.000003720 33 1 -0.000000895 0.000002466 -0.000004049 34 1 0.000005789 0.000005202 0.000006243 35 1 0.000003918 -0.000001702 0.000003730 36 1 0.000004778 -0.000005825 -0.000005489 37 1 0.000002903 0.000003351 -0.000002501 38 1 -0.000002282 0.000005773 0.000002332 39 1 0.000001877 0.000001675 -0.000001983 40 1 0.000003407 -0.000001613 -0.000000272 41 1 0.000001463 -0.000003030 0.000001985 42 1 -0.000005451 -0.000010582 -0.000001388 43 1 -0.000008539 0.000001833 -0.000002810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042168 RMS 0.000011219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024548 RMS 0.000006479 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= -8.15D-08 DEPred=-6.71D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.47D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00273 0.00842 0.01052 0.01171 Eigenvalues --- 0.01192 0.01476 0.01554 0.01716 0.01782 Eigenvalues --- 0.01792 0.01839 0.02017 0.02059 0.02063 Eigenvalues --- 0.02067 0.02099 0.02127 0.02133 0.02153 Eigenvalues --- 0.02170 0.02171 0.02195 0.02200 0.02206 Eigenvalues --- 0.02249 0.02292 0.02303 0.02368 0.02451 Eigenvalues --- 0.02476 0.02513 0.02562 0.03660 0.04535 Eigenvalues --- 0.05508 0.06293 0.06563 0.06899 0.07445 Eigenvalues --- 0.08278 0.08464 0.09447 0.11840 0.12892 Eigenvalues --- 0.15799 0.15901 0.15969 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16011 0.16058 0.16229 Eigenvalues --- 0.16622 0.17787 0.20780 0.22032 0.22044 Eigenvalues --- 0.22509 0.22998 0.23441 0.23579 0.23764 Eigenvalues --- 0.23858 0.24030 0.24599 0.24888 0.24967 Eigenvalues --- 0.25003 0.25087 0.25307 0.25842 0.26832 Eigenvalues --- 0.27392 0.28021 0.31039 0.32664 0.34278 Eigenvalues --- 0.34447 0.34572 0.34957 0.35204 0.35319 Eigenvalues --- 0.35358 0.35388 0.35441 0.35523 0.35728 Eigenvalues --- 0.35799 0.35878 0.36250 0.36880 0.38724 Eigenvalues --- 0.39936 0.41145 0.41510 0.41765 0.42359 Eigenvalues --- 0.43293 0.44364 0.45040 0.45408 0.46247 Eigenvalues --- 0.46533 0.46649 0.46959 0.47163 0.48488 Eigenvalues --- 0.48962 0.49566 0.51467 0.52073 0.53402 Eigenvalues --- 0.53786 0.54201 0.55270 0.56775 0.59517 Eigenvalues --- 0.62347 0.67233 1.26924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.03279041D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42079 0.73037 -0.93136 -0.21980 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00194666 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000236 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 3.34955 0.00001 -0.00012 0.00004 -0.00007 3.34948 R2 3.18094 0.00001 -0.00001 0.00006 0.00005 3.18099 R3 2.54864 -0.00001 0.00003 -0.00003 0.00000 2.54864 R4 2.59792 0.00002 -0.00006 -0.00002 -0.00008 2.59785 R5 1.82752 -0.00001 0.00005 -0.00003 0.00002 1.82754 R6 2.66105 -0.00000 -0.00010 0.00002 -0.00007 2.66097 R7 2.56885 0.00000 -0.00003 0.00001 -0.00002 2.56883 R8 2.49636 -0.00002 0.00003 -0.00002 0.00001 2.49637 R9 2.55574 -0.00001 -0.00001 0.00000 -0.00001 2.55573 R10 2.49613 0.00000 0.00001 -0.00000 0.00001 2.49614 R11 2.54530 0.00001 -0.00002 0.00002 -0.00000 2.54530 R12 2.72475 -0.00001 0.00002 -0.00001 0.00001 2.72476 R13 2.53757 -0.00001 0.00003 -0.00003 -0.00000 2.53757 R14 2.52724 0.00001 -0.00003 0.00005 0.00002 2.52726 R15 2.19734 0.00001 -0.00002 0.00001 -0.00001 2.19734 R16 2.04436 -0.00000 0.00001 -0.00001 0.00000 2.04436 R17 2.04140 -0.00000 0.00001 -0.00001 0.00000 2.04140 R18 2.92999 -0.00000 0.00001 -0.00001 -0.00000 2.92998 R19 2.05566 -0.00001 0.00003 -0.00003 -0.00000 2.05565 R20 2.06474 -0.00001 0.00003 -0.00002 0.00001 2.06475 R21 2.95527 0.00002 0.00002 0.00009 0.00012 2.95538 R22 2.79491 0.00001 -0.00005 0.00001 -0.00004 2.79487 R23 2.64312 -0.00001 0.00006 -0.00004 0.00002 2.64314 R24 2.63847 0.00000 -0.00002 0.00002 -0.00000 2.63847 R25 2.62173 -0.00001 0.00001 -0.00001 -0.00001 2.62172 R26 2.04760 -0.00000 0.00002 -0.00001 0.00000 2.04760 R27 2.63859 0.00002 -0.00007 0.00007 -0.00000 2.63859 R28 2.61807 -0.00001 0.00002 -0.00005 -0.00003 2.61804 R29 2.06020 -0.00001 0.00002 -0.00002 -0.00000 2.06020 R30 2.58844 -0.00002 0.00009 -0.00007 0.00003 2.58846 R31 2.61004 0.00001 0.00000 0.00003 0.00003 2.61007 R32 2.05075 -0.00001 0.00002 -0.00002 0.00000 2.05075 R33 2.65764 -0.00002 0.00008 -0.00007 0.00000 2.65765 R34 2.04420 -0.00000 0.00002 -0.00001 0.00000 2.04420 R35 2.78016 0.00002 -0.00003 0.00005 0.00002 2.78018 R36 2.64893 0.00001 -0.00001 0.00001 0.00001 2.64893 R37 2.65037 0.00001 -0.00001 0.00002 0.00001 2.65038 R38 2.61954 -0.00000 -0.00001 -0.00001 -0.00001 2.61952 R39 2.04936 -0.00001 0.00001 -0.00002 -0.00001 2.04935 R40 2.64871 0.00001 -0.00002 0.00002 -0.00000 2.64870 R41 2.04911 -0.00000 0.00002 -0.00001 0.00001 2.04912 R42 2.65032 0.00000 -0.00002 0.00001 -0.00001 2.65031 R43 2.70217 -0.00001 0.00005 -0.00004 0.00001 2.70217 R44 2.61749 -0.00001 0.00002 -0.00002 -0.00000 2.61749 R45 2.04945 -0.00000 0.00001 -0.00001 0.00000 2.04946 R46 2.04866 -0.00000 0.00000 -0.00001 -0.00000 2.04866 A1 1.55399 0.00000 0.00002 0.00001 0.00002 1.55401 A2 1.90726 0.00001 -0.00002 0.00003 0.00001 1.90727 A3 1.78765 -0.00000 -0.00001 -0.00000 -0.00001 1.78764 A4 1.78566 -0.00001 -0.00003 0.00001 -0.00002 1.78564 A5 1.91556 -0.00000 0.00004 -0.00002 0.00001 1.91557 A6 2.11320 -0.00001 0.00002 -0.00001 0.00001 2.11321 A7 2.25392 0.00001 -0.00006 0.00004 -0.00002 2.25390 A8 1.95779 0.00001 -0.00001 0.00003 0.00002 1.95780 A9 2.01045 0.00001 0.00003 -0.00001 0.00002 2.01047 A10 2.15139 -0.00000 -0.00002 0.00002 -0.00001 2.15138 A11 2.12132 -0.00001 -0.00000 -0.00001 -0.00001 2.12130 A12 1.92544 0.00000 -0.00002 0.00002 -0.00000 1.92544 A13 2.21614 -0.00000 -0.00004 0.00000 -0.00003 2.21610 A14 2.14161 -0.00000 0.00006 -0.00002 0.00004 2.14164 A15 1.95784 0.00001 -0.00003 0.00004 0.00000 1.95785 A16 1.87870 0.00000 0.00000 0.00001 0.00001 1.87871 A17 1.90749 0.00000 -0.00006 0.00003 -0.00003 1.90746 A18 1.92148 -0.00000 0.00001 -0.00001 0.00000 1.92148 A19 1.88472 -0.00001 0.00005 -0.00005 -0.00000 1.88472 A20 1.91351 0.00000 0.00003 -0.00002 0.00001 1.91352 A21 1.83586 -0.00001 0.00011 -0.00006 0.00005 1.83592 A22 1.95574 -0.00000 0.00008 -0.00009 -0.00001 1.95573 A23 1.95671 0.00000 0.00010 -0.00005 0.00005 1.95676 A24 1.93366 0.00001 -0.00009 0.00008 -0.00000 1.93365 A25 1.93150 0.00001 -0.00007 0.00014 0.00007 1.93157 A26 1.85225 -0.00001 -0.00014 -0.00002 -0.00016 1.85209 A27 2.09266 -0.00002 0.00005 -0.00010 -0.00005 2.09260 A28 2.13000 0.00002 -0.00005 0.00007 0.00002 2.13002 A29 2.05931 0.00001 -0.00001 0.00004 0.00004 2.05934 A30 2.07380 -0.00000 -0.00004 0.00003 -0.00002 2.07378 A31 2.13716 -0.00001 0.00017 -0.00009 0.00008 2.13724 A32 2.07084 0.00001 -0.00013 0.00007 -0.00007 2.07078 A33 2.06366 0.00000 -0.00001 0.00000 -0.00000 2.06365 A34 2.08976 0.00000 -0.00004 0.00003 -0.00001 2.08975 A35 2.12871 -0.00000 0.00005 -0.00004 0.00001 2.12872 A36 2.07768 -0.00000 0.00003 -0.00006 -0.00003 2.07765 A37 2.06189 0.00000 0.00003 0.00002 0.00005 2.06194 A38 2.14241 0.00000 -0.00006 0.00003 -0.00002 2.14239 A39 2.07291 0.00001 -0.00006 0.00013 0.00007 2.07298 A40 2.04653 0.00001 -0.00004 0.00010 0.00006 2.04659 A41 2.08579 -0.00001 0.00001 -0.00000 0.00001 2.08580 A42 2.15026 -0.00000 0.00003 -0.00010 -0.00007 2.15019 A43 2.22992 -0.00000 0.00003 -0.00001 0.00002 2.22994 A44 2.04155 -0.00000 0.00005 -0.00002 0.00003 2.04158 A45 2.01171 0.00001 -0.00007 0.00003 -0.00004 2.01166 A46 1.96698 -0.00001 0.00003 -0.00003 -0.00000 1.96698 A47 2.19069 -0.00000 0.00005 -0.00002 0.00003 2.19072 A48 2.12421 0.00001 -0.00007 0.00004 -0.00003 2.12419 A49 1.95057 -0.00000 -0.00002 -0.00001 -0.00003 1.95054 A50 2.09867 0.00000 -0.00005 0.00000 -0.00005 2.09862 A51 2.23391 0.00000 0.00007 0.00001 0.00008 2.23400 A52 1.99540 0.00000 -0.00002 0.00001 -0.00001 1.99538 A53 2.10026 0.00000 -0.00006 0.00001 -0.00005 2.10021 A54 2.18748 -0.00001 0.00008 -0.00002 0.00007 2.18755 A55 2.12223 0.00001 0.00002 0.00002 0.00004 2.12227 A56 2.08033 -0.00000 0.00000 -0.00001 -0.00000 2.08033 A57 2.08062 -0.00000 -0.00002 -0.00001 -0.00003 2.08059 A58 2.10486 0.00000 0.00001 0.00001 0.00002 2.10488 A59 2.10940 0.00000 0.00002 0.00000 0.00002 2.10942 A60 2.06891 -0.00000 -0.00003 -0.00001 -0.00004 2.06888 A61 2.08931 -0.00000 0.00002 -0.00001 0.00001 2.08932 A62 2.09891 0.00000 -0.00001 0.00000 -0.00000 2.09891 A63 2.09496 0.00000 -0.00001 0.00001 -0.00000 2.09495 A64 2.09717 0.00000 -0.00002 0.00001 -0.00002 2.09716 A65 2.09242 -0.00000 0.00002 -0.00001 0.00001 2.09243 A66 2.09359 0.00000 0.00000 0.00000 0.00001 2.09360 A67 2.08837 0.00000 0.00002 -0.00000 0.00001 2.08838 A68 2.09442 0.00000 -0.00002 0.00001 -0.00001 2.09441 A69 2.10039 -0.00000 0.00000 -0.00001 -0.00000 2.10039 A70 2.10603 0.00000 0.00000 0.00001 0.00001 2.10604 A71 2.07963 -0.00000 0.00001 -0.00001 0.00000 2.07963 A72 2.09753 0.00000 -0.00002 0.00000 -0.00001 2.09751 A73 3.14192 -0.00000 0.00003 -0.00004 -0.00001 3.14191 A74 3.14125 0.00000 -0.00017 0.00016 -0.00000 3.14125 D1 -0.00686 0.00000 0.00008 -0.00000 0.00007 -0.00679 D2 3.08047 -0.00000 0.00027 -0.00013 0.00014 3.08061 D3 0.00154 -0.00000 0.00001 -0.00001 -0.00000 0.00153 D4 3.13542 0.00000 0.00017 0.00003 0.00019 3.13562 D5 -2.88350 -0.00000 0.00062 -0.00028 0.00034 -2.88316 D6 -0.78122 0.00000 0.00063 -0.00026 0.00037 -0.78085 D7 1.29947 -0.00001 0.00057 -0.00038 0.00019 1.29966 D8 0.00209 0.00000 -0.00010 0.00011 0.00001 0.00210 D9 3.13608 0.00000 -0.00003 0.00002 -0.00001 3.13607 D10 -0.00446 0.00000 0.00006 -0.00004 0.00002 -0.00444 D11 3.13903 -0.00000 -0.00002 0.00001 -0.00001 3.13901 D12 -0.00385 0.00000 -0.00005 0.00009 0.00004 -0.00381 D13 -3.11430 0.00000 0.00008 0.00000 0.00008 -3.11421 D14 0.00107 -0.00000 0.00009 -0.00012 -0.00004 0.00104 D15 -3.13307 -0.00000 0.00002 -0.00004 -0.00001 -3.13308 D16 0.00552 -0.00000 -0.00001 -0.00003 -0.00004 0.00548 D17 -3.13788 -0.00000 0.00007 -0.00008 -0.00001 -3.13789 D18 3.11272 -0.00000 -0.00015 0.00006 -0.00008 3.11263 D19 -0.03068 0.00000 -0.00007 0.00002 -0.00006 -0.03073 D20 1.78135 0.00000 -0.00004 0.00010 0.00005 1.78140 D21 -0.33503 0.00000 -0.00004 0.00008 0.00004 -0.33499 D22 -2.41209 -0.00000 -0.00004 0.00008 0.00004 -2.41206 D23 -1.32245 0.00000 0.00011 -0.00001 0.00010 -1.32235 D24 2.84436 -0.00000 0.00011 -0.00002 0.00009 2.84444 D25 0.76730 -0.00000 0.00011 -0.00002 0.00008 0.76738 D26 0.01047 -0.00000 -0.00014 0.00001 -0.00012 0.01034 D27 -3.07921 0.00000 -0.00033 0.00014 -0.00019 -3.07940 D28 -0.00944 -0.00000 0.00015 -0.00002 0.00012 -0.00931 D29 -3.14109 0.00000 0.00004 -0.00001 0.00003 -3.14106 D30 1.14106 -0.00000 -0.00007 -0.00007 -0.00014 1.14092 D31 -0.97571 -0.00000 -0.00019 0.00003 -0.00016 -0.97587 D32 -3.02535 -0.00000 0.00009 -0.00009 -0.00001 -3.02536 D33 -3.05052 -0.00000 -0.00008 -0.00005 -0.00012 -3.05064 D34 1.11589 0.00000 -0.00019 0.00005 -0.00014 1.11575 D35 -0.93375 0.00000 0.00008 -0.00007 0.00001 -0.93373 D36 -0.96193 -0.00000 -0.00001 -0.00010 -0.00011 -0.96204 D37 -3.07870 -0.00000 -0.00012 -0.00000 -0.00013 -3.07883 D38 1.15484 -0.00000 0.00015 -0.00012 0.00003 1.15487 D39 -0.04273 -0.00000 0.00004 -0.00001 0.00003 -0.04269 D40 -3.13028 -0.00000 0.00010 -0.00013 -0.00003 -3.13031 D41 2.00176 -0.00001 0.00018 -0.00009 0.00009 2.00185 D42 -1.08580 -0.00001 0.00023 -0.00021 0.00003 -1.08577 D43 -2.18385 0.00001 -0.00004 0.00012 0.00008 -2.18377 D44 1.01178 0.00001 0.00002 0.00000 0.00002 1.01180 D45 0.11232 0.00000 -0.00066 0.00013 -0.00053 0.11179 D46 -3.02598 0.00000 -0.00043 0.00012 -0.00030 -3.02628 D47 -1.93139 0.00001 -0.00082 0.00015 -0.00068 -1.93206 D48 1.21350 0.00001 -0.00059 0.00014 -0.00045 1.21305 D49 2.25282 -0.00001 -0.00060 -0.00002 -0.00062 2.25220 D50 -0.88548 -0.00001 -0.00036 -0.00003 -0.00039 -0.88587 D51 -3.11152 0.00000 -0.00005 0.00001 -0.00003 -3.11156 D52 -0.02729 0.00000 -0.00012 0.00000 -0.00012 -0.02741 D53 -0.02180 0.00000 -0.00010 0.00013 0.00003 -0.02177 D54 3.06243 0.00000 -0.00018 0.00012 -0.00006 3.06238 D55 0.05305 -0.00000 0.00013 -0.00004 0.00009 0.05314 D56 -3.12616 -0.00000 0.00010 -0.00002 0.00008 -3.12608 D57 -3.03549 -0.00000 0.00018 -0.00016 0.00003 -3.03546 D58 0.06848 -0.00000 0.00015 -0.00013 0.00002 0.06850 D59 3.13897 0.00000 -0.00008 0.00008 0.00001 3.13897 D60 -0.05222 -0.00000 0.00000 -0.00007 -0.00006 -0.05228 D61 0.05253 0.00000 -0.00002 0.00010 0.00008 0.05261 D62 -3.13866 0.00000 0.00007 -0.00005 0.00002 -3.13864 D63 -3.10950 -0.00000 0.00014 -0.00017 -0.00003 -3.10952 D64 0.08330 -0.00000 0.00015 -0.00008 0.00006 0.08336 D65 0.08241 -0.00000 0.00005 -0.00001 0.00004 0.08245 D66 -3.00798 -0.00000 0.00006 0.00007 0.00013 -3.00785 D67 -0.03621 0.00000 -0.00001 0.00002 0.00001 -0.03620 D68 3.05170 -0.00000 -0.00001 -0.00007 -0.00008 3.05161 D69 3.06418 0.00000 -0.00013 0.00009 -0.00004 3.06414 D70 -0.03898 0.00000 -0.00009 0.00006 -0.00004 -0.03902 D71 0.07602 0.00001 0.00024 0.00015 0.00039 0.07640 D72 -3.12443 0.00000 0.00045 0.00000 0.00046 -3.12397 D73 -3.06882 0.00001 0.00001 0.00015 0.00016 -3.06866 D74 0.01392 0.00000 0.00022 0.00001 0.00024 0.01415 D75 0.00411 0.00000 -0.00009 0.00002 -0.00007 0.00404 D76 3.13519 0.00000 0.00002 0.00001 0.00003 3.13522 D77 -3.12903 -0.00000 -0.00026 -0.00002 -0.00028 -3.12932 D78 0.00204 -0.00000 -0.00015 -0.00003 -0.00018 0.00186 D79 -3.07074 -0.00001 -0.00264 -0.00009 -0.00273 -3.07347 D80 0.07075 -0.00001 -0.00252 -0.00011 -0.00263 0.06812 D81 0.08196 -0.00001 -0.00276 -0.00008 -0.00284 0.07912 D82 -3.05973 -0.00001 -0.00264 -0.00010 -0.00274 -3.06248 D83 -3.13887 -0.00000 0.00004 -0.00002 0.00002 -3.13884 D84 0.00865 -0.00000 -0.00015 -0.00002 -0.00017 0.00848 D85 0.00283 -0.00000 -0.00008 0.00001 -0.00007 0.00275 D86 -3.13284 -0.00000 -0.00027 0.00000 -0.00027 -3.13311 D87 3.13911 0.00000 -0.00004 0.00002 -0.00003 3.13908 D88 -0.00110 0.00000 -0.00006 0.00002 -0.00004 -0.00114 D89 -0.00258 0.00000 0.00007 -0.00001 0.00007 -0.00251 D90 3.14040 0.00000 0.00006 -0.00001 0.00005 3.14045 D91 -0.00098 0.00000 0.00003 -0.00000 0.00003 -0.00095 D92 -3.14071 -0.00000 -0.00003 -0.00000 -0.00003 -3.14075 D93 3.13482 0.00000 0.00023 0.00000 0.00023 3.13505 D94 -0.00491 0.00000 0.00016 -0.00000 0.00016 -0.00475 D95 -0.00115 -0.00000 0.00001 -0.00000 0.00001 -0.00114 D96 3.14105 -0.00000 -0.00003 -0.00000 -0.00003 3.14102 D97 3.13859 0.00000 0.00008 0.00000 0.00008 3.13867 D98 -0.00240 0.00000 0.00003 0.00000 0.00004 -0.00236 D99 0.00139 0.00000 -0.00002 0.00000 -0.00001 0.00138 D100 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D101 -3.14081 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 -0.00003 0.00046 D104 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14068 D105 -3.14029 -0.00000 -0.00005 -0.00000 -0.00005 -3.14034 D106 -0.00010 -0.00000 -0.00003 -0.00000 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.011973 0.000006 NO RMS Displacement 0.001947 0.000004 NO Predicted change in Energy=-4.436117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184524 5.354460 7.720906 2 9 0 -0.341609 7.433331 1.432157 3 9 0 2.936532 10.161409 4.812612 4 8 0 2.702580 5.928905 5.036881 5 1 0 1.756077 5.739111 4.978761 6 7 0 5.192543 6.069702 1.652469 7 7 0 4.920522 8.137115 2.531691 8 7 0 4.746156 7.189365 3.480611 9 7 0 1.870173 7.727171 8.747181 10 7 0 -0.081122 9.144251 15.959029 11 6 0 5.185923 7.415059 1.457926 12 6 0 4.907785 5.967073 2.938347 13 6 0 4.398073 7.545988 4.833638 14 6 0 2.892764 7.321063 5.129343 15 6 0 2.003483 8.104310 4.108780 16 6 0 1.189295 7.404173 3.212546 17 6 0 0.436995 8.120341 2.292816 18 6 0 0.422347 9.516456 2.276832 19 6 0 1.256203 10.207693 3.140674 20 6 0 2.037139 9.496834 4.013055 21 6 0 2.539736 7.843596 6.467146 22 6 0 2.188919 7.122192 7.591507 23 6 0 1.760837 5.502597 9.343271 24 6 0 1.636441 6.849380 9.728712 25 6 0 1.270898 7.319142 11.074129 26 6 0 1.098979 6.427377 12.141893 27 6 0 0.751220 6.892367 13.400613 28 6 0 0.570908 8.266787 13.608059 29 6 0 0.742848 9.167994 12.547295 30 6 0 1.090095 8.692546 11.293536 31 6 0 0.211475 8.750549 14.904777 32 1 0 5.388531 7.877261 0.501016 33 1 0 4.810851 5.056664 3.511696 34 1 0 1.163121 6.321612 3.174570 35 1 0 -0.285066 10.015694 1.614343 36 1 0 2.550862 8.921391 6.593283 37 1 0 1.612034 4.619689 9.950320 38 1 0 1.239721 5.360935 12.004176 39 1 0 0.620417 6.197660 14.222854 40 1 0 0.603220 10.230994 12.710796 41 1 0 1.224329 9.381532 10.467363 42 1 0 4.654138 8.593776 4.974676 43 1 0 4.974104 6.930454 5.528710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088823 0.000000 3 F 5.668373 5.442066 0.000000 4 O 2.793271 4.952213 4.244893 0.000000 5 H 2.801943 4.455228 4.580152 0.967092 0.000000 6 N 6.810704 5.703933 5.640758 4.204043 4.794038 7 N 6.492828 5.421651 3.638211 4.008919 4.663934 8 N 5.282892 5.490084 3.725856 2.861283 3.645307 9 N 2.604192 7.647738 4.747997 4.206304 4.262205 10 N 9.346782 14.629597 11.592389 11.720955 11.642018 11 C 7.244266 5.527622 4.884272 4.602669 5.193161 12 C 5.537537 5.654613 4.999116 3.044376 3.761451 13 C 4.247224 5.835010 2.996160 2.351800 3.204061 14 C 3.329464 4.913548 2.858286 1.408127 1.953792 15 C 4.543337 3.621322 2.365928 2.466272 2.532241 16 C 5.051447 2.348254 3.635299 2.791889 2.492627 17 C 6.337832 1.348681 4.094266 4.179133 3.824203 18 C 7.075693 2.374134 3.628673 5.068319 4.831934 19 C 6.737520 3.628928 2.370870 4.898533 4.857639 20 C 5.561398 4.071550 1.374721 3.771093 3.889995 21 C 2.809607 5.815632 2.875272 2.395458 2.694118 22 C 1.772467 6.666180 4.185454 2.865990 2.987760 23 C 1.683307 8.410335 6.604064 4.428727 4.370917 24 C 2.562511 8.549064 6.068592 4.898694 4.879451 25 C 3.992342 9.776545 7.075268 6.358525 6.315490 26 C 4.677037 10.852910 8.428402 7.300767 7.226060 27 C 6.056284 12.030413 9.445421 8.642226 8.559634 28 C 6.763428 12.238460 9.302992 9.136455 9.069650 29 C 6.317872 11.301831 8.100892 8.410623 8.370579 30 C 5.010417 10.044012 6.897048 7.027343 7.003049 31 C 8.187450 13.548153 10.548378 10.561376 10.487152 32 H 8.291985 5.822250 5.460722 5.620009 6.149521 33 H 4.970284 6.043249 5.591410 2.744412 3.456827 34 H 4.758972 2.556586 4.535660 2.447928 1.986456 35 H 8.069454 2.589399 4.541899 6.110780 5.811603 36 H 3.758821 6.100650 2.203900 3.376445 3.655855 37 H 2.416178 9.181089 7.672092 5.200502 5.098064 38 H 4.386239 10.888664 8.811487 7.141831 7.054509 39 H 6.740381 12.886205 10.470356 9.422830 9.324873 40 H 7.154028 11.658787 8.235928 9.044571 9.016123 41 H 4.968129 9.374572 5.959535 6.602727 6.608687 42 H 4.912631 6.233262 2.331075 3.303632 4.067909 43 H 3.882170 6.729890 3.886330 2.530774 3.475261 6 7 8 9 10 6 N 0.000000 7 N 2.263012 0.000000 8 N 2.189751 1.352436 0.000000 9 N 8.007515 6.935777 6.024722 0.000000 10 N 15.554487 14.363989 13.521654 7.604368 0.000000 11 C 1.359367 1.320899 2.082208 8.014042 15.524622 12 C 1.321023 2.207853 1.346912 6.787311 14.301112 13 C 3.595892 2.433382 1.441882 4.662503 12.099255 14 C 4.352418 3.394929 2.484094 3.781451 11.377614 15 C 4.510344 3.316233 2.958712 4.655618 12.077064 16 C 4.498961 3.863007 3.573410 5.585706 12.927284 17 C 5.218276 4.489917 4.565790 6.623248 13.714307 18 C 5.918168 4.711805 5.055666 6.867544 13.696516 19 C 5.901906 4.252691 4.626622 6.161402 12.931727 20 C 5.222468 3.515277 3.598149 5.056831 12.137448 21 C 5.776262 4.608916 3.770371 2.379166 9.932595 22 C 6.738076 5.838961 4.841843 1.342826 8.902654 23 C 8.440773 7.957508 6.791768 2.305647 7.773205 24 C 8.858863 8.015021 6.987466 1.337366 6.858084 25 C 10.281444 9.325347 8.351993 2.437274 5.387135 26 C 11.265576 10.482527 9.428697 3.715948 4.831623 27 C 12.586541 11.707516 10.698325 4.858330 3.508457 28 C 13.004723 11.900499 11.007212 5.060376 2.592711 29 C 12.169488 10.900826 10.106741 4.217547 3.509903 30 C 10.800906 9.578654 8.756034 2.832736 4.831419 31 C 14.409082 13.253101 12.390004 6.458682 1.162782 32 H 2.152099 2.100047 3.124713 8.966639 16.446050 33 H 2.151432 3.234442 2.133909 6.571871 13.984844 34 H 4.314683 4.222251 3.699297 5.790467 13.151343 35 H 6.751037 5.609699 6.065005 7.794856 14.372579 36 H 6.286673 4.767275 4.184251 2.555148 9.731095 37 H 9.152973 8.851804 7.634336 3.342247 7.709930 38 H 11.103377 10.534868 9.396244 4.074868 5.630184 39 H 13.376669 12.606969 11.549934 5.821020 3.491255 40 H 12.675363 11.253338 10.564646 4.856392 3.492900 41 H 10.218478 8.842246 8.125489 2.472459 5.649681 42 H 4.206885 2.499535 2.052575 4.767942 11.974211 43 H 3.976663 3.231257 2.076946 4.541773 11.800329 11 12 13 14 15 11 C 0.000000 12 C 2.089419 0.000000 13 C 3.468902 2.518909 0.000000 14 C 4.329748 3.270177 1.550480 0.000000 15 C 4.198812 3.791130 2.563437 1.563921 0.000000 16 C 4.364842 3.995949 3.597820 2.565702 1.398688 17 C 4.873066 5.004121 4.740864 3.836083 2.398304 18 C 5.270496 5.758027 5.121172 4.365723 2.801817 19 C 5.106187 5.599807 4.452207 3.868562 2.433079 20 C 4.558214 4.674913 3.170673 2.590786 1.396216 21 C 5.681394 4.645580 2.492055 1.478981 2.432577 22 C 6.832907 5.511663 3.558905 2.568501 3.623304 23 C 8.807236 7.151369 5.609568 4.727078 5.850444 24 C 9.018022 7.588755 5.663358 4.791140 5.770027 25 C 10.383063 9.013656 6.983868 6.162056 7.047643 26 C 11.481541 9.971165 8.096042 7.293297 8.255976 27 C 12.750199 11.295672 9.333799 8.554758 9.453842 28 C 13.024958 11.744783 9.599854 8.841607 9.608068 29 C 12.074263 10.951004 8.688618 7.940989 8.598207 30 C 10.730658 9.581865 7.347626 6.567180 7.266431 31 C 14.399531 13.152890 10.972986 10.236789 10.962777 32 H 1.081831 3.133771 4.456721 5.287686 4.952380 33 H 3.149711 1.080264 2.848622 3.379843 4.186403 34 H 4.508373 3.768820 3.836211 2.794943 2.181048 35 H 6.059660 6.716399 6.196378 5.451135 3.887552 36 H 5.965272 5.257531 2.898323 2.195693 2.672078 37 H 9.628475 7.864170 6.519637 5.672698 6.813179 38 H 11.446193 9.798538 8.134264 7.337436 8.393254 39 H 13.611366 12.073723 10.210095 9.440208 10.384733 40 H 12.472279 11.498307 9.146573 8.437306 8.970965 41 H 10.036494 9.050550 6.721662 5.960173 6.532225 42 H 3.746959 3.333247 1.087805 2.178568 2.831135 43 H 4.104996 2.764504 1.092619 2.155004 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387355 0.000000 18 C 2.434237 1.396284 0.000000 19 C 2.805239 2.397290 1.385405 0.000000 20 C 2.395597 2.722942 2.371162 1.369755 0.000000 21 C 3.550944 4.682215 4.984027 4.278063 3.001393 22 C 4.500451 5.669361 6.090898 5.495469 4.297357 23 C 6.444257 7.636364 8.236333 7.801589 6.666444 24 C 6.555010 7.638492 8.007361 7.404396 6.311759 25 C 7.862467 8.857131 9.107177 8.442965 7.428879 26 C 8.983069 10.015421 10.359520 9.764089 8.739549 27 C 10.210317 11.179884 11.433831 10.794106 9.826651 28 C 10.449555 11.316982 11.400897 10.667843 9.784015 29 C 9.510412 10.312394 10.281370 9.477818 8.638089 30 C 8.183651 9.042506 9.078858 8.294120 7.385741 31 C 11.810044 12.629710 12.652908 11.899951 11.068857 32 H 5.020935 5.271370 5.522994 5.429074 5.117545 33 H 4.326194 5.477444 6.377585 6.269471 5.259272 34 H 1.083543 2.130769 3.400252 3.887343 3.398382 35 H 3.398240 2.138705 1.090213 2.177628 3.378709 36 H 3.947810 4.858408 4.849374 3.905281 2.693069 37 H 7.302716 8.501332 9.180201 8.816103 7.695347 38 H 9.026080 10.127645 10.609320 10.102128 9.033247 39 H 11.090815 12.085369 12.400043 11.802512 10.822737 40 H 9.927294 10.630936 10.459966 9.592401 8.845667 41 H 7.519545 8.308653 8.230807 7.373190 6.506308 42 H 4.065144 5.020040 5.102721 4.185003 2.930685 43 H 4.462488 5.698438 6.162841 5.501435 4.184409 21 22 23 24 25 21 C 0.000000 22 C 1.381189 0.000000 23 C 3.789335 2.423844 0.000000 24 C 3.527353 2.224253 1.406366 0.000000 25 C 4.807213 3.606967 2.556510 1.471206 0.000000 26 C 6.023637 4.730407 3.020853 2.508066 1.401756 27 C 7.223336 5.988782 4.405997 3.777343 2.421720 28 C 7.419434 6.334584 5.219682 4.265411 2.794425 29 C 6.476963 5.553041 4.973651 3.757511 2.422253 30 C 5.110403 4.168746 3.798579 2.478796 1.402522 31 C 8.799829 7.748920 6.624203 5.695316 4.224354 32 H 6.611466 7.815543 9.848080 10.014245 11.360331 33 H 4.653991 5.271222 6.596113 7.207079 8.651038 34 H 3.879763 4.604619 6.251474 6.592370 7.963022 35 H 6.020566 7.086568 9.180964 8.919681 9.958914 36 H 1.085208 2.089156 4.458108 3.867856 4.927829 37 H 4.835980 3.487021 1.081747 2.240810 2.943869 38 H 6.205831 4.845064 2.715150 2.747834 2.168071 39 H 8.157444 6.876752 5.059051 4.653424 3.405189 40 H 6.959377 6.195661 5.919294 4.625547 3.406370 41 H 4.482999 3.782274 4.074010 2.669688 2.150299 42 H 2.694612 3.884671 6.083684 5.894936 7.090440 43 H 2.764171 3.471189 5.187942 5.365313 6.679558 26 27 28 29 30 26 C 0.000000 27 C 1.386192 0.000000 28 C 2.410795 1.401633 0.000000 29 C 2.793236 2.430370 1.402483 0.000000 30 C 2.418838 2.791997 2.409946 1.385115 0.000000 31 C 3.717301 2.450852 1.429929 2.452415 3.717042 32 H 12.490494 13.743153 13.969817 12.975408 11.645589 33 H 9.494058 10.846247 11.411333 10.728175 9.360592 34 H 8.968175 10.250237 10.629774 9.804412 8.458384 35 H 11.208073 12.237043 12.150744 11.013839 9.865524 36 H 6.254210 7.327714 7.318183 6.227358 4.927331 37 H 2.886858 4.220259 5.269185 5.309128 4.320279 38 H 1.084469 2.129309 3.385812 3.877572 3.409843 39 H 2.147601 1.084347 2.159099 3.412531 3.876332 40 H 3.877749 3.412357 2.159684 1.084527 2.147672 41 H 3.398058 3.876045 3.396113 2.145586 1.084105 42 H 8.288633 9.440549 9.555888 8.542394 7.255354 43 H 7.681398 8.933144 9.297838 8.495332 7.171033 31 32 33 34 35 31 C 0.000000 32 H 15.330782 0.000000 33 H 12.829705 4.165775 0.000000 34 H 12.016785 5.236605 3.875523 0.000000 35 H 13.359745 6.164584 7.359367 4.263543 0.000000 36 H 8.636137 6.801345 5.435056 4.513566 5.833510 37 H 6.600925 10.684711 7.202725 7.000632 10.109617 38 H 4.578238 12.484679 9.217795 8.882044 11.486531 39 H 2.673854 14.623433 11.558136 11.062299 13.204992 40 H 2.675581 13.323588 11.362275 10.321646 11.134033 41 H 4.595069 10.905572 8.941416 7.908963 9.003133 42 H 10.879741 4.589810 3.830930 4.537655 6.140800 43 H 10.672677 5.132826 2.757913 4.520647 7.245677 36 37 38 39 40 36 H 0.000000 37 H 5.536762 0.000000 38 H 6.608608 2.215036 0.000000 39 H 8.328006 4.661313 2.450751 0.000000 40 H 6.552277 6.334404 4.962049 4.307482 0.000000 41 H 4.120670 4.805496 4.304327 4.960389 2.477974 42 H 2.674134 7.057251 8.457149 10.370201 8.884705 43 H 3.311985 6.016127 7.638106 9.750883 9.032196 41 42 43 41 H 0.000000 42 H 6.523325 0.000000 43 H 6.667750 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): 0.3149943 0.0583546 0.0551842 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5843428856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.002692 -0.001507 0.000867 Rot= 1.000000 0.000026 -0.000007 -0.000099 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 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2847 1371. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732872 A.U. after 8 cycles NFock= 8 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 0.000003120 -0.000018416 -0.000004163 2 9 0.000001503 0.000006016 0.000010909 3 9 0.000020670 0.000021566 0.000018753 4 8 -0.000026113 -0.000011124 -0.000013213 5 1 0.000020805 0.000000507 0.000011239 6 7 -0.000004952 -0.000008966 0.000023373 7 7 0.000001699 -0.000000829 -0.000001536 8 7 -0.000015399 0.000003426 0.000016877 9 7 -0.000000371 -0.000011451 -0.000018296 10 7 0.000000853 0.000005524 0.000016943 11 6 -0.000000229 0.000005903 -0.000006013 12 6 0.000006169 -0.000011437 -0.000033723 13 6 0.000013014 -0.000010940 -0.000010392 14 6 0.000044600 0.000018247 -0.000006403 15 6 -0.000019605 0.000002657 -0.000013068 16 6 -0.000007438 0.000005511 -0.000002890 17 6 -0.000003101 -0.000033729 -0.000010962 18 6 0.000001251 0.000037544 0.000008294 19 6 0.000021464 -0.000011710 0.000013902 20 6 -0.000048437 -0.000010682 -0.000034821 21 6 -0.000019758 0.000003836 0.000020452 22 6 -0.000007685 0.000031210 0.000008313 23 6 -0.000003934 0.000019285 0.000016618 24 6 0.000008547 -0.000022558 -0.000017172 25 6 -0.000002125 -0.000010895 0.000011362 26 6 -0.000000475 -0.000004667 0.000000670 27 6 0.000002288 -0.000014835 0.000006680 28 6 -0.000002060 0.000010760 0.000020454 29 6 0.000003795 0.000007216 -0.000010639 30 6 0.000001408 0.000013184 0.000009565 31 6 0.000007889 -0.000013545 -0.000032573 32 1 -0.000003543 0.000000829 0.000003546 33 1 -0.000001540 0.000005231 -0.000001148 34 1 0.000008053 0.000006430 0.000011663 35 1 0.000003539 -0.000005346 0.000002050 36 1 0.000002856 -0.000005388 -0.000009295 37 1 0.000003192 0.000003477 -0.000002818 38 1 -0.000002509 0.000007387 0.000003242 39 1 0.000002059 0.000002593 -0.000003787 40 1 0.000003479 -0.000003123 -0.000000987 41 1 0.000001307 -0.000003144 0.000001727 42 1 -0.000004489 -0.000010174 -0.000000980 43 1 -0.000009796 0.000004622 -0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048437 RMS 0.000013772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034706 RMS 0.000007116 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= -5.15D-08 DEPred=-4.44D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.76D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00283 0.00813 0.00985 0.01177 Eigenvalues --- 0.01201 0.01482 0.01554 0.01709 0.01783 Eigenvalues --- 0.01799 0.01852 0.02020 0.02050 0.02063 Eigenvalues --- 0.02066 0.02107 0.02127 0.02132 0.02151 Eigenvalues --- 0.02170 0.02171 0.02187 0.02200 0.02206 Eigenvalues --- 0.02252 0.02293 0.02305 0.02368 0.02457 Eigenvalues --- 0.02476 0.02512 0.02600 0.03730 0.04586 Eigenvalues --- 0.05511 0.06332 0.06551 0.06980 0.07427 Eigenvalues --- 0.08166 0.08461 0.09436 0.11920 0.12950 Eigenvalues --- 0.15810 0.15877 0.15968 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16070 0.16288 Eigenvalues --- 0.16816 0.17956 0.20154 0.22039 0.22245 Eigenvalues --- 0.22748 0.23021 0.23419 0.23586 0.23770 Eigenvalues --- 0.23842 0.24030 0.24710 0.24883 0.24973 Eigenvalues --- 0.25022 0.25080 0.25325 0.25844 0.26986 Eigenvalues --- 0.27490 0.28216 0.31163 0.32960 0.34305 Eigenvalues --- 0.34407 0.34577 0.34967 0.35194 0.35320 Eigenvalues --- 0.35359 0.35410 0.35442 0.35529 0.35743 Eigenvalues --- 0.35810 0.35885 0.36242 0.36699 0.38676 Eigenvalues --- 0.39840 0.41142 0.41625 0.41825 0.42360 Eigenvalues --- 0.43253 0.44473 0.45182 0.45420 0.46367 Eigenvalues --- 0.46598 0.46648 0.46993 0.47522 0.48587 Eigenvalues --- 0.49090 0.49591 0.51491 0.52076 0.53281 Eigenvalues --- 0.53813 0.54224 0.55349 0.56753 0.59727 Eigenvalues --- 0.65173 0.67369 1.27502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.97224553D-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: 1.74732 -0.41801 -0.32931 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00211143 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000277 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 3.34948 0.00002 -0.00010 0.00006 -0.00003 3.34944 R2 3.18099 0.00001 0.00004 0.00001 0.00005 3.18104 R3 2.54864 -0.00001 0.00001 -0.00002 -0.00001 2.54863 R4 2.59785 0.00003 -0.00008 0.00005 -0.00004 2.59781 R5 1.82754 -0.00002 0.00002 -0.00003 -0.00000 1.82754 R6 2.66097 0.00001 -0.00009 0.00003 -0.00006 2.66091 R7 2.56883 0.00001 -0.00003 0.00002 -0.00001 2.56882 R8 2.49637 -0.00002 0.00002 -0.00003 -0.00001 2.49636 R9 2.55573 -0.00000 -0.00001 0.00000 -0.00001 2.55573 R10 2.49614 -0.00000 0.00001 -0.00001 0.00001 2.49614 R11 2.54530 0.00001 -0.00001 0.00002 0.00001 2.54530 R12 2.72476 -0.00001 0.00002 -0.00002 -0.00001 2.72475 R13 2.53757 -0.00002 0.00001 -0.00003 -0.00002 2.53755 R14 2.52726 0.00001 0.00001 0.00001 0.00002 2.52727 R15 2.19734 0.00002 -0.00001 0.00001 0.00000 2.19734 R16 2.04436 -0.00000 0.00000 -0.00001 -0.00000 2.04436 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92998 -0.00001 0.00000 -0.00004 -0.00004 2.92994 R19 2.05565 -0.00001 0.00000 -0.00001 -0.00001 2.05564 R20 2.06475 -0.00001 0.00001 -0.00001 -0.00000 2.06475 R21 2.95538 0.00001 0.00011 0.00003 0.00014 2.95553 R22 2.79487 0.00001 -0.00005 0.00003 -0.00002 2.79485 R23 2.64314 -0.00002 0.00003 -0.00002 0.00001 2.64315 R24 2.63847 0.00000 -0.00001 -0.00001 -0.00002 2.63845 R25 2.62172 -0.00001 -0.00001 -0.00001 -0.00001 2.62171 R26 2.04760 -0.00001 0.00001 -0.00001 -0.00001 2.04760 R27 2.63859 0.00003 -0.00001 0.00004 0.00002 2.63862 R28 2.61804 -0.00000 -0.00002 -0.00001 -0.00004 2.61800 R29 2.06020 -0.00001 0.00000 -0.00001 -0.00001 2.06019 R30 2.58846 -0.00003 0.00004 -0.00004 -0.00000 2.58846 R31 2.61007 0.00000 0.00003 0.00000 0.00003 2.61010 R32 2.05075 -0.00001 0.00000 -0.00001 -0.00001 2.05074 R33 2.65765 -0.00002 0.00002 -0.00004 -0.00002 2.65762 R34 2.04420 -0.00000 0.00000 -0.00001 -0.00000 2.04420 R35 2.78018 0.00002 0.00001 0.00002 0.00003 2.78021 R36 2.64893 0.00000 0.00001 -0.00000 0.00001 2.64894 R37 2.65038 0.00001 0.00001 0.00001 0.00001 2.65040 R38 2.61952 -0.00000 -0.00001 0.00000 -0.00001 2.61951 R39 2.04935 -0.00001 -0.00001 -0.00001 -0.00002 2.04933 R40 2.64870 0.00001 -0.00001 0.00001 0.00000 2.64871 R41 2.04912 -0.00000 0.00001 -0.00001 -0.00000 2.04912 R42 2.65031 0.00001 -0.00001 0.00001 -0.00000 2.65030 R43 2.70217 -0.00002 0.00002 -0.00003 -0.00001 2.70216 R44 2.61749 -0.00001 0.00000 -0.00001 -0.00001 2.61748 R45 2.04946 -0.00000 0.00001 -0.00001 -0.00000 2.04946 R46 2.04866 -0.00000 -0.00000 -0.00000 -0.00001 2.04865 A1 1.55401 -0.00000 0.00003 -0.00002 0.00001 1.55402 A2 1.90727 0.00001 0.00001 0.00002 0.00002 1.90729 A3 1.78764 0.00000 -0.00001 0.00001 -0.00000 1.78763 A4 1.78564 -0.00000 -0.00002 0.00000 -0.00002 1.78563 A5 1.91557 -0.00000 0.00001 -0.00000 0.00001 1.91558 A6 2.11321 -0.00001 0.00001 -0.00003 -0.00002 2.11319 A7 2.25390 0.00001 -0.00003 0.00003 0.00001 2.25391 A8 1.95780 0.00000 0.00002 -0.00000 0.00002 1.95782 A9 2.01047 -0.00000 0.00002 -0.00001 0.00001 2.01049 A10 2.15138 0.00000 -0.00001 0.00002 0.00001 2.15139 A11 2.12130 -0.00000 -0.00001 -0.00001 -0.00002 2.12128 A12 1.92544 0.00000 -0.00000 -0.00000 -0.00001 1.92543 A13 2.21610 0.00000 -0.00004 0.00002 -0.00002 2.21608 A14 2.14164 -0.00000 0.00005 -0.00002 0.00003 2.14167 A15 1.95785 0.00000 -0.00000 -0.00000 -0.00000 1.95784 A16 1.87871 -0.00000 0.00000 0.00000 0.00001 1.87872 A17 1.90746 0.00000 -0.00003 0.00004 0.00000 1.90747 A18 1.92148 -0.00000 0.00000 -0.00001 -0.00001 1.92147 A19 1.88472 -0.00001 0.00001 -0.00003 -0.00001 1.88470 A20 1.91352 0.00000 0.00001 0.00000 0.00002 1.91354 A21 1.83592 -0.00001 0.00008 -0.00007 0.00002 1.83593 A22 1.95573 0.00000 0.00001 -0.00001 -0.00000 1.95572 A23 1.95676 -0.00000 0.00006 -0.00002 0.00004 1.95681 A24 1.93365 0.00001 -0.00002 0.00005 0.00003 1.93368 A25 1.93157 0.00002 0.00005 0.00010 0.00015 1.93172 A26 1.85209 -0.00001 -0.00017 -0.00005 -0.00022 1.85187 A27 2.09260 -0.00001 -0.00004 -0.00001 -0.00005 2.09255 A28 2.13002 0.00001 0.00001 -0.00000 0.00001 2.13003 A29 2.05934 0.00000 0.00003 0.00001 0.00004 2.05939 A30 2.07378 0.00000 -0.00003 0.00001 -0.00001 2.07377 A31 2.13724 -0.00001 0.00011 -0.00008 0.00003 2.13726 A32 2.07078 0.00001 -0.00009 0.00007 -0.00002 2.07076 A33 2.06365 0.00000 -0.00001 0.00002 0.00001 2.06366 A34 2.08975 0.00001 -0.00002 0.00001 -0.00001 2.08974 A35 2.12872 -0.00001 0.00002 -0.00003 -0.00000 2.12872 A36 2.07765 0.00000 -0.00002 0.00000 -0.00002 2.07763 A37 2.06194 -0.00000 0.00005 -0.00003 0.00002 2.06197 A38 2.14239 0.00000 -0.00003 0.00003 -0.00001 2.14238 A39 2.07298 -0.00000 0.00005 0.00001 0.00006 2.07303 A40 2.04659 0.00000 0.00005 0.00000 0.00005 2.04664 A41 2.08580 -0.00001 0.00001 -0.00001 0.00000 2.08580 A42 2.15019 0.00001 -0.00006 -0.00000 -0.00006 2.15013 A43 2.22994 -0.00001 0.00001 -0.00001 0.00001 2.22995 A44 2.04158 -0.00001 0.00004 -0.00004 -0.00000 2.04157 A45 2.01166 0.00001 -0.00005 0.00005 -0.00000 2.01166 A46 1.96698 -0.00001 0.00000 -0.00000 -0.00000 1.96698 A47 2.19072 -0.00001 0.00004 -0.00003 0.00001 2.19073 A48 2.12419 0.00001 -0.00003 0.00003 -0.00001 2.12418 A49 1.95054 0.00000 -0.00003 0.00001 -0.00002 1.95052 A50 2.09862 -0.00000 -0.00006 -0.00001 -0.00007 2.09855 A51 2.23400 0.00000 0.00009 -0.00000 0.00009 2.23408 A52 1.99538 0.00000 -0.00002 0.00001 -0.00000 1.99538 A53 2.10021 0.00000 -0.00006 -0.00000 -0.00006 2.10015 A54 2.18755 -0.00001 0.00008 -0.00001 0.00006 2.18761 A55 2.12227 0.00001 0.00004 0.00002 0.00006 2.12233 A56 2.08033 -0.00001 -0.00000 -0.00002 -0.00002 2.08030 A57 2.08059 -0.00000 -0.00004 -0.00000 -0.00004 2.08055 A58 2.10488 0.00000 0.00002 0.00000 0.00002 2.10490 A59 2.10942 0.00000 0.00002 0.00001 0.00003 2.10944 A60 2.06888 -0.00000 -0.00004 -0.00001 -0.00005 2.06883 A61 2.08932 -0.00000 0.00001 -0.00000 0.00001 2.08933 A62 2.09891 0.00000 -0.00000 0.00000 -0.00000 2.09891 A63 2.09495 0.00000 -0.00001 0.00000 -0.00000 2.09495 A64 2.09716 0.00000 -0.00002 -0.00000 -0.00002 2.09714 A65 2.09243 -0.00000 0.00001 -0.00001 0.00001 2.09243 A66 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A67 2.08838 -0.00000 0.00001 -0.00000 0.00001 2.08839 A68 2.09441 0.00000 -0.00001 0.00000 -0.00001 2.09441 A69 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10604 0.00000 0.00001 0.00001 0.00002 2.10606 A71 2.07963 -0.00000 0.00001 -0.00002 -0.00001 2.07962 A72 2.09751 0.00000 -0.00002 0.00001 -0.00001 2.09751 A73 3.14191 -0.00000 -0.00000 -0.00001 -0.00001 3.14190 A74 3.14125 0.00000 -0.00004 0.00005 0.00001 3.14126 D1 -0.00679 -0.00000 0.00006 -0.00003 0.00003 -0.00675 D2 3.08061 -0.00000 0.00017 -0.00011 0.00006 3.08067 D3 0.00153 0.00000 0.00001 0.00003 0.00005 0.00158 D4 3.13562 0.00000 0.00022 0.00003 0.00025 3.13587 D5 -2.88316 -0.00000 0.00042 -0.00040 0.00003 -2.88314 D6 -0.78085 0.00000 0.00045 -0.00039 0.00007 -0.78079 D7 1.29966 -0.00001 0.00028 -0.00047 -0.00019 1.29947 D8 0.00210 0.00000 0.00000 -0.00002 -0.00002 0.00208 D9 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D10 -0.00444 -0.00000 0.00000 0.00002 0.00002 -0.00442 D11 3.13901 0.00000 -0.00001 0.00002 0.00001 3.13902 D12 -0.00381 0.00000 0.00001 0.00000 0.00001 -0.00380 D13 -3.11421 -0.00000 0.00008 -0.00007 0.00000 -3.11421 D14 0.00104 -0.00000 -0.00001 0.00001 0.00000 0.00104 D15 -3.13308 -0.00000 0.00000 -0.00001 -0.00001 -3.13309 D16 0.00548 0.00000 -0.00000 -0.00001 -0.00002 0.00546 D17 -3.13789 -0.00000 0.00001 -0.00002 -0.00001 -3.13789 D18 3.11263 0.00000 -0.00008 0.00007 -0.00002 3.11262 D19 -0.03073 0.00000 -0.00007 0.00007 -0.00000 -0.03073 D20 1.78140 0.00000 0.00002 0.00005 0.00007 1.78147 D21 -0.33499 0.00000 0.00002 0.00006 0.00008 -0.33491 D22 -2.41206 -0.00000 0.00002 0.00004 0.00005 -2.41200 D23 -1.32235 -0.00000 0.00011 -0.00004 0.00007 -1.32228 D24 2.84444 0.00000 0.00011 -0.00003 0.00008 2.84452 D25 0.76738 -0.00000 0.00010 -0.00006 0.00005 0.76743 D26 0.01034 0.00000 -0.00013 0.00002 -0.00011 0.01023 D27 -3.07940 0.00000 -0.00024 0.00010 -0.00014 -3.07954 D28 -0.00931 -0.00000 0.00014 0.00001 0.00015 -0.00916 D29 -3.14106 0.00000 0.00003 0.00001 0.00004 -3.14102 D30 1.14092 0.00000 -0.00004 0.00003 -0.00001 1.14092 D31 -0.97587 0.00000 -0.00009 0.00006 -0.00003 -0.97590 D32 -3.02536 0.00000 0.00011 0.00003 0.00014 -3.02522 D33 -3.05064 0.00000 -0.00004 0.00003 -0.00001 -3.05065 D34 1.11575 0.00000 -0.00008 0.00006 -0.00003 1.11572 D35 -0.93373 0.00000 0.00011 0.00002 0.00014 -0.93360 D36 -0.96204 -0.00000 -0.00001 0.00001 0.00000 -0.96203 D37 -3.07883 -0.00000 -0.00006 0.00004 -0.00002 -3.07885 D38 1.15487 -0.00000 0.00014 0.00000 0.00014 1.15501 D39 -0.04269 -0.00000 0.00005 0.00003 0.00008 -0.04262 D40 -3.13031 -0.00000 -0.00001 0.00008 0.00008 -3.13024 D41 2.00185 -0.00001 0.00014 -0.00003 0.00012 2.00196 D42 -1.08577 -0.00001 0.00009 0.00003 0.00011 -1.08566 D43 -2.18377 0.00001 0.00009 0.00009 0.00018 -2.18359 D44 1.01180 0.00001 0.00003 0.00014 0.00017 1.01197 D45 0.11179 0.00000 -0.00064 0.00016 -0.00048 0.11130 D46 -3.02628 0.00000 -0.00038 0.00016 -0.00022 -3.02650 D47 -1.93206 0.00001 -0.00081 0.00019 -0.00063 -1.93269 D48 1.21305 0.00001 -0.00055 0.00019 -0.00036 1.21269 D49 2.25220 -0.00000 -0.00071 0.00010 -0.00061 2.25159 D50 -0.88587 -0.00000 -0.00044 0.00010 -0.00034 -0.88621 D51 -3.11156 0.00000 -0.00005 0.00010 0.00005 -3.11150 D52 -0.02741 0.00000 -0.00014 0.00008 -0.00006 -0.02746 D53 -0.02177 0.00000 0.00001 0.00005 0.00006 -0.02172 D54 3.06238 0.00000 -0.00008 0.00003 -0.00005 3.06232 D55 0.05314 -0.00000 0.00008 -0.00003 0.00005 0.05319 D56 -3.12608 -0.00000 0.00011 -0.00021 -0.00009 -3.12618 D57 -3.03546 -0.00000 0.00003 0.00002 0.00005 -3.03542 D58 0.06850 -0.00000 0.00006 -0.00015 -0.00010 0.06840 D59 3.13897 0.00000 0.00000 0.00001 0.00002 3.13899 D60 -0.05228 0.00000 -0.00007 0.00005 -0.00002 -0.05230 D61 0.05261 0.00000 0.00009 0.00003 0.00012 0.05273 D62 -3.13864 0.00000 0.00002 0.00007 0.00009 -3.13856 D63 -3.10952 -0.00000 -0.00002 -0.00001 -0.00003 -3.10955 D64 0.08336 -0.00000 0.00008 -0.00005 0.00002 0.08339 D65 0.08245 -0.00000 0.00005 -0.00004 0.00001 0.08246 D66 -3.00785 -0.00000 0.00014 -0.00009 0.00006 -3.00779 D67 -0.03620 -0.00000 0.00002 -0.00006 -0.00004 -0.03624 D68 3.05161 -0.00000 -0.00008 -0.00001 -0.00009 3.05152 D69 3.06414 0.00000 -0.00004 -0.00002 -0.00006 3.06408 D70 -0.03902 0.00000 -0.00007 0.00016 0.00009 -0.03893 D71 0.07640 0.00000 0.00040 0.00011 0.00051 0.07691 D72 -3.12397 0.00000 0.00052 0.00002 0.00054 -3.12343 D73 -3.06866 0.00000 0.00013 0.00011 0.00025 -3.06841 D74 0.01415 0.00000 0.00026 0.00002 0.00028 0.01443 D75 0.00404 -0.00000 -0.00009 -0.00003 -0.00012 0.00392 D76 3.13522 -0.00000 0.00003 -0.00004 -0.00001 3.13521 D77 -3.12932 -0.00000 -0.00031 -0.00003 -0.00035 -3.12967 D78 0.00186 -0.00000 -0.00020 -0.00004 -0.00023 0.00163 D79 -3.07347 -0.00000 -0.00303 -0.00008 -0.00310 -3.07657 D80 0.06812 -0.00000 -0.00292 -0.00009 -0.00300 0.06512 D81 0.07912 -0.00000 -0.00315 -0.00007 -0.00322 0.07590 D82 -3.06248 -0.00000 -0.00304 -0.00008 -0.00312 -3.06560 D83 -3.13884 -0.00000 0.00003 -0.00002 0.00001 -3.13883 D84 0.00848 -0.00000 -0.00019 -0.00003 -0.00022 0.00826 D85 0.00275 -0.00000 -0.00008 -0.00001 -0.00009 0.00267 D86 -3.13311 -0.00000 -0.00030 -0.00002 -0.00032 -3.13342 D87 3.13908 0.00000 -0.00003 0.00002 -0.00001 3.13907 D88 -0.00114 0.00000 -0.00005 0.00001 -0.00004 -0.00118 D89 -0.00251 0.00000 0.00008 0.00001 0.00008 -0.00243 D90 3.14045 0.00000 0.00006 0.00000 0.00006 3.14051 D91 -0.00095 0.00000 0.00004 -0.00000 0.00004 -0.00091 D92 -3.14075 -0.00000 -0.00004 -0.00000 -0.00004 -3.14079 D93 3.13505 0.00000 0.00025 0.00001 0.00026 3.13531 D94 -0.00475 0.00000 0.00018 0.00001 0.00018 -0.00457 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00112 D96 3.14102 -0.00000 -0.00003 0.00001 -0.00002 3.14100 D97 3.13867 0.00000 0.00008 0.00001 0.00010 3.13876 D98 -0.00236 0.00000 0.00004 0.00001 0.00005 -0.00231 D99 0.00138 -0.00000 -0.00002 -0.00001 -0.00002 0.00135 D100 -3.14100 0.00000 0.00001 -0.00000 0.00000 -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 0.00046 -0.00000 -0.00003 -0.00000 -0.00003 0.00044 D104 3.14068 0.00000 -0.00001 0.00001 -0.00000 3.14067 D105 -3.14034 -0.00000 -0.00005 -0.00001 -0.00006 -3.14039 D106 -0.00013 -0.00000 -0.00003 0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.013121 0.000006 NO RMS Displacement 0.002111 0.000004 NO Predicted change in Energy=-3.850625D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186166 5.354330 7.721231 2 9 0 -0.342679 7.431981 1.433956 3 9 0 2.936314 10.161430 4.812484 4 8 0 2.703992 5.928793 5.037079 5 1 0 1.757541 5.738628 4.979364 6 7 0 5.192292 6.070556 1.651532 7 7 0 4.920001 8.137862 2.530943 8 7 0 4.746364 7.190021 3.479900 9 7 0 1.870837 7.727004 8.747227 10 7 0 -0.082697 9.144814 15.958270 11 6 0 5.185157 7.415912 1.457042 12 6 0 4.908155 5.967793 2.937530 13 6 0 4.398763 7.546499 4.833085 14 6 0 2.893695 7.320987 5.129466 15 6 0 2.003570 8.103953 4.109304 16 6 0 1.189151 7.403458 3.213553 17 6 0 0.436161 8.119301 2.294146 18 6 0 0.421048 9.515423 2.278059 19 6 0 1.255116 10.206965 3.141421 20 6 0 2.036711 9.496476 4.013513 21 6 0 2.540821 7.843473 6.467316 22 6 0 2.190022 7.122035 7.591683 23 6 0 1.762021 5.502460 9.343507 24 6 0 1.637038 6.849228 9.728768 25 6 0 1.270986 7.319096 11.074029 26 6 0 1.095359 6.427171 12.141059 27 6 0 0.747183 6.892315 13.399601 28 6 0 0.570132 8.267072 13.607632 29 6 0 0.745725 9.168437 12.547603 30 6 0 1.093361 8.692829 11.294016 31 6 0 0.210253 8.750993 14.904160 32 1 0 5.387180 7.878221 0.500062 33 1 0 4.811782 5.057322 3.510873 34 1 0 1.163365 6.320889 3.175612 35 1 0 -0.286884 10.014399 1.615935 36 1 0 2.551810 8.921268 6.593440 37 1 0 1.613599 4.619513 9.950589 38 1 0 1.233288 5.360430 12.002889 39 1 0 0.613474 6.197458 14.221247 40 1 0 0.608624 10.231698 12.711543 41 1 0 1.230401 9.381950 10.468421 42 1 0 4.654471 8.594382 4.974016 43 1 0 4.975334 6.931175 5.527892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088125 0.000000 3 F 5.668487 5.442071 0.000000 4 O 2.793354 4.952198 4.244954 0.000000 5 H 2.801650 4.455141 4.580232 0.967090 0.000000 6 N 6.811096 5.704097 5.640594 4.204005 4.793971 7 N 6.493150 5.421941 3.638031 4.008914 4.663930 8 N 5.283301 5.490244 3.725766 2.861255 3.645270 9 N 2.604166 7.646608 4.748039 4.206294 4.261839 10 N 9.346888 14.627272 11.592087 11.720958 11.641520 11 C 7.244594 5.527907 4.884072 4.602647 5.193128 12 C 5.537993 5.654718 4.999020 3.044332 3.761379 13 C 4.247656 5.835105 2.996172 2.351772 3.204036 14 C 3.329502 4.913576 2.858392 1.408094 1.953775 15 C 4.543103 3.621314 2.365943 2.466308 2.532251 16 C 5.050953 2.348250 3.635323 2.791886 2.492551 17 C 6.337258 1.348675 4.094275 4.179123 3.824140 18 C 7.075201 2.374135 3.628663 5.068327 4.831919 19 C 6.737179 3.628901 2.370854 4.898522 4.857623 20 C 5.561195 4.071578 1.374702 3.771115 3.890016 21 C 2.809611 5.815377 2.875380 2.395455 2.694050 22 C 1.772449 6.665451 4.185549 2.866006 2.987484 23 C 1.683335 8.409150 6.604175 4.428814 4.370531 24 C 2.562511 8.547677 6.068661 4.898728 4.879015 25 C 3.992382 9.774848 7.075247 6.358555 6.315027 26 C 4.677148 10.849868 8.428630 7.300864 7.225126 27 C 6.056397 12.027289 9.445527 8.642294 8.558750 28 C 6.763530 12.236379 9.302797 9.136481 9.069177 29 C 6.317923 11.301020 8.100419 8.410594 8.370520 30 C 5.010448 10.043542 6.896631 7.027325 7.003090 31 C 8.187553 13.545919 10.548112 10.561385 10.486660 32 H 8.292274 5.822591 5.460474 5.619990 6.149494 33 H 4.970834 6.043265 5.591376 2.744366 3.456737 34 H 4.758467 2.556572 4.535687 2.447923 1.986351 35 H 8.068882 2.589423 4.541866 6.110789 5.811587 36 H 3.758811 6.100517 2.204007 3.376437 3.655859 37 H 2.416159 9.179871 7.672192 5.200553 5.097668 38 H 4.386412 10.884730 8.812027 7.142025 7.053211 39 H 6.740506 12.882278 10.470601 9.422919 9.323723 40 H 7.154060 11.658789 8.235181 9.044500 9.016335 41 H 4.968124 9.375421 5.958804 6.602670 6.609192 42 H 4.913009 6.233354 2.331051 3.303590 4.067869 43 H 3.882864 6.729961 3.886381 2.530743 3.475232 6 7 8 9 10 6 N 0.000000 7 N 2.263021 0.000000 8 N 2.189745 1.352432 0.000000 9 N 8.007795 6.936021 6.025093 0.000000 10 N 15.555042 14.364333 13.522233 7.604316 0.000000 11 C 1.359360 1.320903 2.082191 8.014256 15.524981 12 C 1.321017 2.207862 1.346917 6.787688 14.301810 13 C 3.595883 2.433363 1.441878 4.662993 12.099911 14 C 4.352373 3.394926 2.484069 3.781439 11.377533 15 C 4.510354 3.316314 2.958773 4.655109 12.076171 16 C 4.499075 3.863230 3.573550 5.584884 12.925856 17 C 5.218342 4.490127 4.565898 6.622270 13.712374 18 C 5.918143 4.711921 5.055717 6.866620 13.694499 19 C 5.901780 4.252676 4.626589 6.160713 12.930179 20 C 5.222411 3.515282 3.598152 5.056342 12.136424 21 C 5.776271 4.608926 3.770421 2.379167 9.932500 22 C 6.738295 5.839159 4.842134 1.342814 8.902622 23 C 8.441325 7.957965 6.792352 2.305642 7.773341 24 C 8.859339 8.015429 6.988018 1.337376 6.858128 25 C 10.281972 9.325771 8.352587 2.437256 5.387163 26 C 11.266863 10.483733 9.430134 3.716049 4.831616 27 C 12.587748 11.708608 10.699651 4.858382 3.508454 28 C 13.005282 11.900886 11.007810 5.060340 2.592705 29 C 12.169355 10.900465 10.106556 4.217400 3.509913 30 C 10.800697 9.578236 8.755757 2.832565 4.831425 31 C 14.409636 13.253458 12.390587 6.458631 1.162783 32 H 2.152096 2.100036 3.124692 8.966787 16.446277 33 H 2.151413 3.234455 2.133927 6.572348 13.985750 34 H 4.314827 4.222476 3.699440 5.789695 13.150041 35 H 6.751039 5.609838 6.065069 7.793796 14.370124 36 H 6.286586 4.767172 4.184186 2.555150 9.730912 37 H 9.153519 8.852243 7.634889 3.342267 7.710254 38 H 11.105340 10.536781 9.398428 4.075104 5.630135 39 H 13.378319 12.608511 11.551731 5.821113 3.491248 40 H 12.674737 11.252410 10.563897 4.856179 3.492919 41 H 10.217605 8.841066 8.124406 2.472148 5.649682 42 H 4.206881 2.499504 2.052573 4.768447 11.974873 43 H 3.976669 3.231231 2.076944 4.542617 11.801554 11 12 13 14 15 11 C 0.000000 12 C 2.089408 0.000000 13 C 3.468881 2.518913 0.000000 14 C 4.329724 3.270133 1.550460 0.000000 15 C 4.198856 3.791154 2.563505 1.563997 0.000000 16 C 4.365037 3.996038 3.597909 2.565735 1.398693 17 C 4.873240 5.004165 4.740942 3.836121 2.398293 18 C 5.270555 5.758013 5.121234 4.365782 2.801800 19 C 5.106107 5.599719 4.452226 3.868608 2.433032 20 C 4.558180 4.674884 3.170709 2.590854 1.396207 21 C 5.681388 4.645626 2.492158 1.478971 2.432429 22 C 6.833082 5.511956 3.559293 2.568511 3.622966 23 C 8.807695 7.152009 5.610206 4.727142 5.850041 24 C 9.018410 7.589337 5.664011 4.791171 5.769493 25 C 10.383475 9.014302 6.984560 6.162063 7.046990 26 C 11.482694 9.972631 8.097645 7.293514 8.255030 27 C 12.751254 11.297050 9.335266 8.554905 9.452840 28 C 13.025350 11.745476 9.600537 8.841567 9.607267 29 C 12.073958 10.950957 8.688450 7.940756 8.597685 30 C 10.730302 9.581719 7.347339 6.566950 7.266040 31 C 14.399899 13.153582 10.973649 10.236719 10.961914 32 H 1.081829 3.133760 4.456691 5.287661 4.952414 33 H 3.149695 1.080262 2.848654 3.379805 4.186422 34 H 4.508588 3.768927 3.836291 2.794957 2.181065 35 H 6.059753 6.716403 6.196440 5.451188 3.887528 36 H 5.965165 5.257476 2.898288 2.195678 2.671984 37 H 9.628926 7.864792 6.520217 5.672727 6.812782 38 H 11.448020 9.800728 8.136659 7.337894 8.392195 39 H 13.612856 12.075566 10.212047 9.440456 10.383567 40 H 12.471452 11.497747 9.145795 8.436924 8.970602 41 H 10.035455 9.049678 6.720447 5.959744 6.532184 42 H 3.746936 3.333257 1.087799 2.178538 2.831170 43 H 4.104974 2.764524 1.092618 2.154975 3.495594 16 17 18 19 20 16 C 0.000000 17 C 1.387349 0.000000 18 C 2.434241 1.396297 0.000000 19 C 2.805211 2.397271 1.385386 0.000000 20 C 2.395625 2.722975 2.371186 1.369755 0.000000 21 C 3.550719 4.681990 4.983847 4.277933 3.001283 22 C 4.499884 5.668727 6.090335 5.495059 4.297066 23 C 6.443470 7.635395 8.235450 7.800973 6.666067 24 C 6.554067 7.637329 8.006266 7.403607 6.311244 25 C 7.861355 8.855711 9.105786 8.441937 7.428204 26 C 8.981219 10.012969 10.357160 9.762471 8.738637 27 C 10.208436 11.177359 11.431350 10.792365 9.825639 28 C 10.448248 11.315244 11.399115 10.666487 9.783118 29 C 9.509799 10.311640 10.280533 9.477039 8.637416 30 C 8.183248 9.042042 9.078335 8.293587 7.385221 31 C 11.808657 12.627848 12.650977 11.898471 11.067877 32 H 5.021144 5.271570 5.523058 5.428976 5.117493 33 H 4.326223 5.477427 6.377542 6.269385 5.259254 34 H 1.083541 2.130750 3.400248 3.887310 3.398406 35 H 3.398246 2.138728 1.090208 2.177603 3.378715 36 H 3.947686 4.858298 4.849297 3.905235 2.692994 37 H 7.301928 8.500353 9.179315 8.815491 7.694976 38 H 9.023765 10.124549 10.606415 10.100247 9.032303 39 H 11.088515 12.082246 12.397002 11.800440 10.821597 40 H 9.927123 10.630811 10.459724 9.591965 8.845096 41 H 7.519923 8.309265 8.231337 7.373343 6.506081 42 H 4.065215 5.020115 5.102781 4.185026 2.930701 43 H 4.462555 5.698495 6.162895 5.501460 4.184450 21 22 23 24 25 21 C 0.000000 22 C 1.381207 0.000000 23 C 3.789372 2.423859 0.000000 24 C 3.527380 2.224263 1.406354 0.000000 25 C 4.807208 3.606965 2.556558 1.471224 0.000000 26 C 6.023838 4.730533 3.020898 2.508126 1.401759 27 C 7.223462 5.988862 4.406074 3.777395 2.421734 28 C 7.419377 6.334571 5.219812 4.265461 2.794458 29 C 6.476711 5.552919 4.973780 3.757527 2.422268 30 C 5.110145 4.168613 3.798690 2.478801 1.402529 31 C 8.799743 7.748891 6.624335 5.695359 4.224380 32 H 6.611437 7.815672 9.848479 10.014559 11.360654 33 H 4.654079 5.271591 6.596878 7.207783 8.651831 34 H 3.879557 4.604078 6.250691 6.591461 7.961972 35 H 6.020360 7.085929 9.179922 8.918399 9.957267 36 H 1.085205 2.089168 4.458126 3.867873 4.927793 37 H 4.835995 3.487021 1.081745 2.240844 2.944020 38 H 6.206264 4.845341 2.715151 2.747938 2.168081 39 H 8.157663 6.876879 5.059104 4.653478 3.405198 40 H 6.958978 6.195466 5.919433 4.625548 3.406381 41 H 4.482516 3.782025 4.074125 2.669667 2.150297 42 H 2.694684 3.885035 6.084299 5.895602 7.091155 43 H 2.764355 3.471833 5.188981 5.366404 6.680742 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410796 1.401635 0.000000 29 C 2.793218 2.430357 1.402481 0.000000 30 C 2.418820 2.791984 2.409949 1.385112 0.000000 31 C 3.717297 2.450853 1.429923 2.452417 3.717042 32 H 12.491520 13.744078 13.970094 12.975015 11.645167 33 H 9.495703 10.847815 11.412213 10.728307 9.360602 34 H 8.966334 10.248399 10.628574 9.803937 8.458102 35 H 11.205223 12.234029 12.148597 11.012870 9.864932 36 H 6.254426 7.327834 7.318054 6.226966 4.926934 37 H 2.886929 4.220425 5.269485 5.309463 4.320573 38 H 1.084459 2.129265 3.385785 3.877544 3.409833 39 H 2.147595 1.084346 2.159098 3.412520 3.876319 40 H 3.877731 3.412346 2.159679 1.084526 2.147667 41 H 3.398040 3.876029 3.396108 2.145576 1.084101 42 H 8.290390 9.442161 9.556582 8.542076 7.254902 43 H 7.683892 8.935467 9.299066 8.495369 7.170867 31 32 33 34 35 31 C 0.000000 32 H 15.331026 0.000000 33 H 12.830599 4.165758 0.000000 34 H 12.015518 5.236837 3.875558 0.000000 35 H 13.357405 6.164692 7.359334 4.263547 0.000000 36 H 8.635969 6.801215 5.435050 4.513458 5.833410 37 H 6.601241 10.685109 7.203470 6.999836 10.108565 38 H 4.578198 12.486358 9.220186 8.879651 11.482995 39 H 2.673855 14.624779 11.560182 11.060003 13.201272 40 H 2.675585 13.322677 11.361912 10.321635 11.133808 41 H 4.595062 10.904504 8.940703 7.909466 9.003813 42 H 10.880412 4.589773 3.830969 4.537714 6.140859 43 H 10.673900 5.132795 2.757976 4.520705 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536767 0.000000 38 H 6.609101 2.214844 0.000000 39 H 8.328249 4.661403 2.450693 0.000000 40 H 6.551671 6.334783 4.962021 4.307473 0.000000 41 H 4.119931 4.805809 4.304327 4.960372 2.477958 42 H 2.674055 7.057815 8.459787 10.372375 8.883637 43 H 3.311998 6.017083 7.641711 9.753901 9.031415 41 42 43 41 H 0.000000 42 H 6.521733 0.000000 43 H 6.666307 1.782130 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149664 0.0583572 0.0551890 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5969793802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.003014 -0.001662 0.000951 Rot= 1.000000 0.000028 -0.000008 -0.000110 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 3.55D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1711 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3178 3055. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732877 A.U. after 8 cycles NFock= 8 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 -0.000000183 -0.000020730 0.000004990 2 9 0.000002297 0.000004678 0.000009320 3 9 0.000023688 0.000019655 0.000024582 4 8 -0.000028042 -0.000024280 -0.000014573 5 1 0.000019486 0.000000230 0.000009222 6 7 -0.000000928 -0.000008283 0.000018022 7 7 0.000002552 -0.000009695 -0.000007210 8 7 -0.000014306 -0.000000528 0.000022450 9 7 0.000002421 -0.000012540 -0.000022203 10 7 0.000000629 0.000005529 0.000015858 11 6 -0.000000968 0.000016440 -0.000012562 12 6 0.000002634 -0.000008230 -0.000028142 13 6 0.000006887 -0.000012279 -0.000004238 14 6 0.000033116 0.000041964 -0.000011725 15 6 -0.000006028 -0.000016631 0.000001789 16 6 -0.000006427 0.000011554 -0.000006218 17 6 -0.000006078 -0.000028709 -0.000014902 18 6 0.000001029 0.000028498 0.000010226 19 6 0.000022509 -0.000002235 0.000020205 20 6 -0.000048152 -0.000010269 -0.000050275 21 6 -0.000018282 -0.000003607 0.000019500 22 6 -0.000003486 0.000037052 0.000009549 23 6 -0.000001158 0.000017077 0.000002752 24 6 0.000004906 -0.000018661 -0.000004835 25 6 -0.000002280 -0.000008093 0.000011154 26 6 0.000002049 -0.000006097 -0.000005068 27 6 0.000000744 -0.000009544 0.000010355 28 6 -0.000001137 0.000006813 0.000015867 29 6 0.000003123 0.000009844 -0.000008312 30 6 0.000001588 0.000008682 0.000006664 31 6 0.000007634 -0.000012730 -0.000028623 32 1 -0.000002798 -0.000000105 0.000001509 33 1 -0.000002353 0.000006422 0.000001840 34 1 0.000006540 0.000004368 0.000015078 35 1 0.000000594 -0.000006044 0.000000320 36 1 0.000000503 -0.000003125 -0.000009442 37 1 0.000002927 0.000002031 -0.000002062 38 1 -0.000002319 0.000006340 0.000003449 39 1 0.000002096 0.000002050 -0.000003859 40 1 0.000003200 -0.000003206 -0.000001166 41 1 0.000001020 -0.000002124 0.000001647 42 1 -0.000000787 -0.000007081 -0.000000731 43 1 -0.000008461 0.000005599 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050275 RMS 0.000013933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039205 RMS 0.000006714 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= -5.18D-08 DEPred=-3.85D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.47D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00281 0.00706 0.00945 0.01176 Eigenvalues --- 0.01238 0.01490 0.01560 0.01708 0.01783 Eigenvalues --- 0.01799 0.01848 0.02013 0.02041 0.02063 Eigenvalues --- 0.02065 0.02100 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02173 0.02186 0.02200 0.02206 Eigenvalues --- 0.02264 0.02294 0.02316 0.02374 0.02445 Eigenvalues --- 0.02483 0.02510 0.02594 0.03715 0.04575 Eigenvalues --- 0.05516 0.06333 0.06559 0.07017 0.07417 Eigenvalues --- 0.08068 0.08460 0.09405 0.12163 0.13105 Eigenvalues --- 0.15798 0.15864 0.15969 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16008 0.16071 0.16317 Eigenvalues --- 0.16963 0.17808 0.20033 0.22041 0.22301 Eigenvalues --- 0.22970 0.23140 0.23537 0.23652 0.23785 Eigenvalues --- 0.23849 0.24026 0.24767 0.24878 0.24969 Eigenvalues --- 0.25008 0.25085 0.25333 0.25844 0.27135 Eigenvalues --- 0.27291 0.28106 0.31238 0.33422 0.34389 Eigenvalues --- 0.34553 0.34801 0.34991 0.35203 0.35321 Eigenvalues --- 0.35360 0.35442 0.35463 0.35531 0.35752 Eigenvalues --- 0.35826 0.36033 0.36268 0.36729 0.38607 Eigenvalues --- 0.39741 0.41184 0.41656 0.42018 0.42364 Eigenvalues --- 0.43401 0.44587 0.45282 0.45426 0.46372 Eigenvalues --- 0.46587 0.46637 0.46917 0.47715 0.48539 Eigenvalues --- 0.48954 0.49982 0.51526 0.52072 0.53050 Eigenvalues --- 0.53869 0.54193 0.55401 0.56652 0.59319 Eigenvalues --- 0.62693 0.69621 1.27452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.33123097D-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: 2.33905 -1.33905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00273809 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000470 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 3.34944 0.00002 -0.00005 0.00005 0.00000 3.34944 R2 3.18104 -0.00000 0.00007 -0.00003 0.00005 3.18109 R3 2.54863 -0.00001 -0.00001 -0.00001 -0.00002 2.54860 R4 2.59781 0.00004 -0.00005 0.00006 0.00001 2.59782 R5 1.82754 -0.00002 -0.00001 -0.00001 -0.00001 1.82752 R6 2.66091 0.00003 -0.00008 0.00006 -0.00002 2.66089 R7 2.56882 0.00001 -0.00002 0.00001 -0.00000 2.56882 R8 2.49636 -0.00001 -0.00002 -0.00001 -0.00002 2.49634 R9 2.55573 0.00001 -0.00001 0.00001 -0.00000 2.55572 R10 2.49614 -0.00000 0.00001 -0.00001 0.00000 2.49615 R11 2.54530 0.00001 0.00001 0.00000 0.00002 2.54532 R12 2.72475 -0.00000 -0.00001 -0.00000 -0.00001 2.72474 R13 2.53755 -0.00002 -0.00003 -0.00002 -0.00005 2.53751 R14 2.52727 0.00001 0.00002 0.00000 0.00003 2.52730 R15 2.19734 0.00002 0.00000 0.00000 0.00000 2.19735 R16 2.04436 -0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92994 -0.00001 -0.00005 -0.00001 -0.00006 2.92988 R19 2.05564 -0.00001 -0.00002 0.00000 -0.00001 2.05563 R20 2.06475 -0.00001 -0.00000 -0.00000 -0.00001 2.06474 R21 2.95553 -0.00000 0.00019 -0.00007 0.00012 2.95565 R22 2.79485 0.00001 -0.00003 0.00002 -0.00000 2.79485 R23 2.64315 -0.00002 0.00001 -0.00001 0.00000 2.64315 R24 2.63845 0.00000 -0.00002 0.00001 -0.00001 2.63844 R25 2.62171 -0.00000 -0.00002 0.00000 -0.00001 2.62169 R26 2.04760 -0.00000 -0.00001 0.00000 -0.00001 2.04759 R27 2.63862 0.00002 0.00003 0.00001 0.00004 2.63866 R28 2.61800 0.00000 -0.00005 0.00002 -0.00003 2.61797 R29 2.06019 -0.00000 -0.00001 0.00001 -0.00001 2.06019 R30 2.58846 -0.00003 -0.00000 -0.00002 -0.00002 2.58844 R31 2.61010 -0.00000 0.00005 -0.00001 0.00003 2.61014 R32 2.05074 -0.00000 -0.00001 0.00000 -0.00001 2.05074 R33 2.65762 -0.00002 -0.00003 0.00000 -0.00003 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78021 0.00001 0.00005 0.00000 0.00005 2.78026 R36 2.64894 0.00000 0.00001 -0.00001 0.00000 2.64894 R37 2.65040 0.00001 0.00002 0.00001 0.00002 2.65042 R38 2.61951 0.00000 -0.00001 0.00001 -0.00001 2.61950 R39 2.04933 -0.00001 -0.00002 -0.00000 -0.00003 2.04930 R40 2.64871 0.00001 0.00001 0.00000 0.00001 2.64871 R41 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65030 0.00001 -0.00000 0.00001 0.00000 2.65031 R43 2.70216 -0.00002 -0.00002 -0.00001 -0.00002 2.70214 R44 2.61748 -0.00001 -0.00001 -0.00000 -0.00001 2.61747 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04865 A1 1.55402 -0.00000 0.00001 -0.00001 0.00000 1.55402 A2 1.90729 0.00001 0.00003 0.00002 0.00005 1.90734 A3 1.78763 0.00000 -0.00000 -0.00000 -0.00001 1.78763 A4 1.78563 0.00001 -0.00003 0.00002 -0.00001 1.78562 A5 1.91558 -0.00001 0.00002 -0.00002 -0.00001 1.91558 A6 2.11319 -0.00000 -0.00002 -0.00000 -0.00002 2.11317 A7 2.25391 0.00001 0.00001 0.00002 0.00003 2.25394 A8 1.95782 0.00001 0.00002 0.00001 0.00003 1.95785 A9 2.01049 -0.00001 0.00002 -0.00001 0.00001 2.01050 A10 2.15139 0.00001 0.00001 -0.00000 0.00001 2.15140 A11 2.12128 0.00000 -0.00003 0.00001 -0.00002 2.12126 A12 1.92543 0.00000 -0.00001 0.00002 0.00001 1.92544 A13 2.21608 0.00000 -0.00003 0.00002 -0.00001 2.21608 A14 2.14167 -0.00001 0.00004 -0.00004 -0.00000 2.14167 A15 1.95784 0.00000 -0.00001 -0.00000 -0.00001 1.95783 A16 1.87872 -0.00000 0.00001 -0.00001 0.00001 1.87872 A17 1.90747 0.00001 0.00001 0.00002 0.00002 1.90749 A18 1.92147 0.00000 -0.00001 0.00002 0.00001 1.92148 A19 1.88470 -0.00000 -0.00002 -0.00002 -0.00004 1.88467 A20 1.91354 -0.00000 0.00002 -0.00001 0.00001 1.91355 A21 1.83593 -0.00001 0.00002 -0.00002 0.00000 1.83594 A22 1.95572 0.00000 -0.00000 -0.00001 -0.00001 1.95571 A23 1.95681 -0.00000 0.00006 -0.00000 0.00005 1.95686 A24 1.93368 0.00001 0.00003 0.00003 0.00006 1.93374 A25 1.93172 0.00001 0.00020 0.00001 0.00021 1.93193 A26 1.85187 -0.00001 -0.00030 -0.00001 -0.00030 1.85157 A27 2.09255 -0.00001 -0.00007 0.00004 -0.00003 2.09252 A28 2.13003 0.00000 0.00001 -0.00001 -0.00000 2.13003 A29 2.05939 0.00000 0.00006 -0.00003 0.00003 2.05942 A30 2.07377 0.00000 -0.00002 0.00000 -0.00002 2.07375 A31 2.13726 -0.00002 0.00003 -0.00005 -0.00001 2.13725 A32 2.07076 0.00002 -0.00002 0.00005 0.00002 2.07079 A33 2.06366 0.00000 0.00001 0.00000 0.00002 2.06368 A34 2.08974 0.00001 -0.00001 0.00000 -0.00001 2.08973 A35 2.12872 -0.00001 -0.00000 -0.00001 -0.00001 2.12870 A36 2.07763 0.00000 -0.00003 0.00003 0.00000 2.07763 A37 2.06197 -0.00001 0.00003 -0.00004 -0.00001 2.06195 A38 2.14238 0.00000 -0.00001 0.00001 0.00001 2.14239 A39 2.07303 -0.00001 0.00008 -0.00006 0.00002 2.07305 A40 2.04664 -0.00000 0.00007 -0.00004 0.00003 2.04667 A41 2.08580 -0.00001 0.00000 -0.00001 -0.00000 2.08580 A42 2.15013 0.00001 -0.00008 0.00006 -0.00002 2.15011 A43 2.22995 -0.00000 0.00001 0.00002 0.00003 2.22997 A44 2.04157 -0.00001 -0.00001 -0.00004 -0.00004 2.04153 A45 2.01166 0.00001 -0.00000 0.00002 0.00002 2.01168 A46 1.96698 -0.00001 -0.00000 -0.00001 -0.00001 1.96697 A47 2.19073 -0.00001 0.00001 -0.00001 0.00000 2.19073 A48 2.12418 0.00001 -0.00001 0.00002 0.00001 2.12419 A49 1.95052 0.00000 -0.00002 0.00002 -0.00001 1.95052 A50 2.09855 -0.00000 -0.00009 -0.00001 -0.00010 2.09845 A51 2.23408 -0.00000 0.00012 -0.00001 0.00011 2.23419 A52 1.99538 -0.00000 -0.00000 -0.00001 -0.00002 1.99536 A53 2.10015 0.00000 -0.00008 0.00001 -0.00007 2.10007 A54 2.18761 -0.00000 0.00009 0.00000 0.00009 2.18770 A55 2.12233 0.00001 0.00008 0.00000 0.00008 2.12241 A56 2.08030 -0.00001 -0.00003 -0.00001 -0.00004 2.08027 A57 2.08055 0.00000 -0.00005 0.00001 -0.00004 2.08051 A58 2.10490 -0.00000 0.00003 -0.00001 0.00002 2.10493 A59 2.10944 0.00000 0.00003 0.00001 0.00005 2.10949 A60 2.06883 -0.00000 -0.00007 -0.00001 -0.00007 2.06876 A61 2.08933 -0.00000 0.00001 0.00000 0.00001 2.08933 A62 2.09891 0.00000 -0.00000 -0.00001 -0.00001 2.09890 A63 2.09495 0.00000 -0.00001 0.00000 -0.00000 2.09495 A64 2.09714 0.00000 -0.00003 0.00001 -0.00002 2.09712 A65 2.09243 -0.00000 0.00001 -0.00001 -0.00000 2.09243 A66 2.09361 0.00000 0.00002 0.00000 0.00002 2.09363 A67 2.08839 -0.00000 0.00001 -0.00001 0.00000 2.08840 A68 2.09441 0.00000 -0.00001 0.00001 -0.00000 2.09441 A69 2.10038 0.00000 -0.00001 0.00000 -0.00000 2.10038 A70 2.10606 0.00000 0.00002 0.00000 0.00003 2.10608 A71 2.07962 -0.00000 -0.00001 -0.00000 -0.00001 2.07961 A72 2.09751 -0.00000 -0.00001 -0.00000 -0.00001 2.09750 A73 3.14190 -0.00000 -0.00002 0.00000 -0.00001 3.14189 A74 3.14126 0.00000 0.00001 0.00001 0.00003 3.14128 D1 -0.00675 -0.00000 0.00005 0.00007 0.00011 -0.00664 D2 3.08067 -0.00000 0.00008 0.00002 0.00010 3.08077 D3 0.00158 0.00000 0.00006 -0.00008 -0.00001 0.00157 D4 3.13587 0.00000 0.00034 0.00001 0.00035 3.13622 D5 -2.88314 -0.00000 0.00003 -0.00014 -0.00010 -2.88324 D6 -0.78079 -0.00000 0.00009 -0.00012 -0.00003 -0.78081 D7 1.29947 -0.00001 -0.00026 -0.00013 -0.00039 1.29909 D8 0.00208 0.00000 -0.00002 0.00010 0.00008 0.00216 D9 3.13607 0.00000 -0.00000 0.00002 0.00002 3.13609 D10 -0.00442 -0.00000 0.00003 -0.00008 -0.00005 -0.00447 D11 3.13902 0.00000 0.00001 -0.00003 -0.00002 3.13901 D12 -0.00380 -0.00000 0.00001 0.00002 0.00004 -0.00376 D13 -3.11421 -0.00000 0.00001 -0.00002 -0.00001 -3.11422 D14 0.00104 -0.00000 0.00001 -0.00008 -0.00007 0.00097 D15 -3.13309 -0.00000 -0.00001 0.00000 -0.00001 -3.13310 D16 0.00546 0.00000 -0.00003 0.00004 0.00001 0.00547 D17 -3.13789 -0.00000 -0.00001 -0.00001 -0.00002 -3.13792 D18 3.11262 0.00000 -0.00002 0.00008 0.00006 3.11268 D19 -0.03073 0.00000 -0.00000 0.00003 0.00003 -0.03071 D20 1.78147 0.00000 0.00009 0.00001 0.00011 1.78158 D21 -0.33491 0.00000 0.00011 -0.00001 0.00010 -0.33481 D22 -2.41200 -0.00000 0.00007 0.00000 0.00007 -2.41193 D23 -1.32228 -0.00000 0.00009 -0.00003 0.00005 -1.32223 D24 2.84452 -0.00000 0.00010 -0.00006 0.00005 2.84457 D25 0.76743 -0.00000 0.00006 -0.00004 0.00002 0.76744 D26 0.01023 0.00000 -0.00015 -0.00004 -0.00018 0.01005 D27 -3.07954 0.00000 -0.00018 0.00001 -0.00017 -3.07971 D28 -0.00916 -0.00000 0.00020 -0.00002 0.00018 -0.00899 D29 -3.14102 -0.00000 0.00005 -0.00001 0.00005 -3.14097 D30 1.14092 0.00000 -0.00001 0.00005 0.00004 1.14096 D31 -0.97590 0.00000 -0.00004 0.00006 0.00002 -0.97588 D32 -3.02522 0.00000 0.00018 0.00004 0.00022 -3.02500 D33 -3.05065 0.00000 -0.00001 0.00006 0.00005 -3.05060 D34 1.11572 0.00000 -0.00004 0.00006 0.00002 1.11575 D35 -0.93360 0.00000 0.00018 0.00005 0.00023 -0.93337 D36 -0.96203 -0.00000 0.00000 0.00004 0.00005 -0.96199 D37 -3.07885 -0.00000 -0.00003 0.00005 0.00002 -3.07883 D38 1.15501 -0.00000 0.00019 0.00003 0.00023 1.15524 D39 -0.04262 0.00000 0.00011 0.00018 0.00028 -0.04233 D40 -3.13024 0.00000 0.00010 0.00017 0.00027 -3.12997 D41 2.00196 -0.00000 0.00016 0.00017 0.00032 2.00229 D42 -1.08566 -0.00000 0.00015 0.00016 0.00031 -1.08535 D43 -2.18359 0.00001 0.00024 0.00019 0.00043 -2.18317 D44 1.01197 0.00001 0.00023 0.00018 0.00041 1.01238 D45 0.11130 0.00000 -0.00064 0.00026 -0.00038 0.11092 D46 -3.02650 0.00000 -0.00029 0.00020 -0.00009 -3.02659 D47 -1.93269 0.00001 -0.00084 0.00028 -0.00056 -1.93325 D48 1.21269 0.00001 -0.00049 0.00022 -0.00027 1.21242 D49 2.25159 -0.00000 -0.00081 0.00024 -0.00057 2.25103 D50 -0.88621 -0.00000 -0.00046 0.00018 -0.00028 -0.88649 D51 -3.11150 0.00000 0.00007 -0.00001 0.00007 -3.11144 D52 -0.02746 0.00000 -0.00008 0.00007 -0.00001 -0.02747 D53 -0.02172 0.00000 0.00008 0.00000 0.00008 -0.02164 D54 3.06232 0.00000 -0.00007 0.00008 0.00000 3.06233 D55 0.05319 -0.00000 0.00006 -0.00016 -0.00009 0.05310 D56 -3.12618 -0.00000 -0.00013 0.00006 -0.00006 -3.12624 D57 -3.03542 -0.00000 0.00006 -0.00017 -0.00010 -3.03552 D58 0.06840 -0.00000 -0.00013 0.00005 -0.00007 0.06833 D59 3.13899 0.00000 0.00002 0.00004 0.00006 3.13905 D60 -0.05230 -0.00000 -0.00003 -0.00005 -0.00007 -0.05237 D61 0.05273 0.00000 0.00016 -0.00003 0.00013 0.05286 D62 -3.13856 -0.00000 0.00012 -0.00012 -0.00000 -3.13856 D63 -3.10955 -0.00000 -0.00003 -0.00004 -0.00007 -3.10962 D64 0.08339 -0.00000 0.00003 -0.00004 -0.00001 0.08338 D65 0.08246 0.00000 0.00001 0.00004 0.00006 0.08252 D66 -3.00779 -0.00000 0.00008 0.00004 0.00012 -3.00767 D67 -0.03624 -0.00000 -0.00005 0.00001 -0.00005 -0.03629 D68 3.05152 -0.00000 -0.00012 0.00000 -0.00012 3.05140 D69 3.06408 0.00000 -0.00008 0.00017 0.00009 3.06418 D70 -0.03893 0.00000 0.00012 -0.00006 0.00006 -0.03887 D71 0.07691 0.00000 0.00068 -0.00000 0.00068 0.07759 D72 -3.12343 -0.00000 0.00072 -0.00006 0.00066 -3.12277 D73 -3.06841 0.00000 0.00033 0.00006 0.00039 -3.06802 D74 0.01443 0.00000 0.00037 0.00000 0.00038 0.01481 D75 0.00392 -0.00000 -0.00016 0.00008 -0.00009 0.00383 D76 3.13521 -0.00000 -0.00001 0.00006 0.00005 3.13526 D77 -3.12967 -0.00000 -0.00047 -0.00002 -0.00049 -3.13016 D78 0.00163 -0.00000 -0.00031 -0.00004 -0.00036 0.00127 D79 -3.07657 -0.00000 -0.00415 -0.00006 -0.00421 -3.08078 D80 0.06512 -0.00000 -0.00402 -0.00005 -0.00408 0.06104 D81 0.07590 -0.00000 -0.00432 -0.00004 -0.00435 0.07154 D82 -3.06560 -0.00000 -0.00418 -0.00003 -0.00422 -3.06982 D83 -3.13883 -0.00000 0.00002 -0.00001 0.00000 -3.13883 D84 0.00826 -0.00000 -0.00029 -0.00002 -0.00031 0.00795 D85 0.00267 -0.00000 -0.00012 -0.00001 -0.00013 0.00253 D86 -3.13342 -0.00000 -0.00042 -0.00003 -0.00045 -3.13387 D87 3.13907 0.00000 -0.00002 0.00001 -0.00001 3.13907 D88 -0.00118 0.00000 -0.00005 0.00001 -0.00004 -0.00122 D89 -0.00243 0.00000 0.00011 0.00001 0.00013 -0.00230 D90 3.14051 0.00000 0.00008 0.00001 0.00009 3.14060 D91 -0.00091 0.00000 0.00005 0.00000 0.00005 -0.00086 D92 -3.14079 -0.00000 -0.00005 0.00000 -0.00005 -3.14084 D93 3.13531 0.00000 0.00035 0.00001 0.00036 3.13567 D94 -0.00457 0.00000 0.00025 0.00001 0.00026 -0.00431 D95 -0.00112 0.00000 0.00003 0.00001 0.00004 -0.00108 D96 3.14100 0.00000 -0.00003 0.00001 -0.00002 3.14098 D97 3.13876 0.00000 0.00013 0.00001 0.00014 3.13890 D98 -0.00231 0.00000 0.00007 0.00001 0.00008 -0.00222 D99 0.00135 -0.00000 -0.00003 -0.00001 -0.00004 0.00131 D100 -3.14100 -0.00000 0.00001 -0.00001 -0.00000 -3.14100 D101 -3.14076 -0.00000 0.00003 -0.00001 0.00002 -3.14075 D102 0.00007 -0.00000 0.00007 -0.00001 0.00005 0.00012 D103 0.00044 -0.00000 -0.00004 -0.00000 -0.00004 0.00039 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14039 -0.00000 -0.00008 -0.00000 -0.00008 -3.14047 D106 -0.00016 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.017082 0.000006 NO RMS Displacement 0.002738 0.000004 NO Predicted change in Energy=-3.665678D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188634 5.354130 7.721752 2 9 0 -0.344342 7.430351 1.436404 3 9 0 2.936201 10.161346 4.812209 4 8 0 2.705702 5.928592 5.037258 5 1 0 1.759321 5.737937 4.980123 6 7 0 5.192126 6.071740 1.650342 7 7 0 4.919420 8.138855 2.530093 8 7 0 4.746613 7.190850 3.479034 9 7 0 1.871582 7.726759 8.747245 10 7 0 -0.084767 9.145569 15.957256 11 6 0 5.184305 7.417110 1.455984 12 6 0 4.908635 5.968738 2.936451 13 6 0 4.399573 7.547086 4.832420 14 6 0 2.894799 7.320862 5.129572 15 6 0 2.003654 8.103451 4.109914 16 6 0 1.188795 7.402550 3.214877 17 6 0 0.434973 8.118015 2.295868 18 6 0 0.419427 9.514153 2.279593 19 6 0 1.253901 10.206066 3.142243 20 6 0 2.036301 9.495967 4.013913 21 6 0 2.542028 7.843287 6.467471 22 6 0 2.191408 7.121814 7.591893 23 6 0 1.763836 5.502272 9.343880 24 6 0 1.637884 6.849015 9.728858 25 6 0 1.271133 7.319025 11.073907 26 6 0 1.090674 6.426912 12.139974 27 6 0 0.741933 6.892271 13.398275 28 6 0 0.569109 8.267456 13.607057 29 6 0 0.749448 9.169008 12.547983 30 6 0 1.097611 8.693176 11.294635 31 6 0 0.208640 8.751585 14.903330 32 1 0 5.385664 7.879610 0.498959 33 1 0 4.812918 5.058171 3.509746 34 1 0 1.163338 6.319969 3.177139 35 1 0 -0.289179 10.012809 1.617956 36 1 0 2.552680 8.921094 6.593496 37 1 0 1.616113 4.619279 9.951063 38 1 0 1.224928 5.359792 12.001229 39 1 0 0.604435 6.197235 14.219143 40 1 0 0.615614 10.232598 12.712483 41 1 0 1.238297 9.382452 10.469788 42 1 0 4.654875 8.595069 4.973284 43 1 0 4.976760 6.931975 5.526897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087472 0.000000 3 F 5.668652 5.442091 0.000000 4 O 2.793541 4.952191 4.244994 0.000000 5 H 2.801454 4.455066 4.580370 0.967084 0.000000 6 N 6.811604 5.704741 5.640166 4.204046 4.794061 7 N 6.493475 5.422667 3.637538 4.008951 4.664042 8 N 5.283697 5.490676 3.725425 2.861237 3.645290 9 N 2.604137 7.645036 4.748172 4.206324 4.261364 10 N 9.347025 14.624106 11.591812 11.721007 11.640878 11 C 7.244983 5.528698 4.883549 4.602683 5.193236 12 C 5.538524 5.655105 4.998693 3.044326 3.761389 13 C 4.248005 5.835347 2.996034 2.351740 3.204023 14 C 3.329579 4.913605 2.858458 1.408081 1.953790 15 C 4.542946 3.621299 2.365966 2.466343 2.532315 16 C 5.050507 2.348244 3.635361 2.791886 2.492495 17 C 6.336766 1.348663 4.094303 4.179114 3.824120 18 C 7.074813 2.374140 3.628657 5.068334 4.831975 19 C 6.736981 3.628892 2.370847 4.898529 4.857718 20 C 5.561123 4.071582 1.374709 3.771140 3.890125 21 C 2.809628 5.814919 2.875528 2.395486 2.693943 22 C 1.772450 6.664478 4.185704 2.866084 2.987165 23 C 1.683360 8.407739 6.604351 4.428979 4.370118 24 C 2.562515 8.545874 6.068822 4.898829 4.878496 25 C 3.992439 9.772596 7.075317 6.358650 6.314457 26 C 4.677293 10.845855 8.429004 7.301042 7.223935 27 C 6.056545 12.023140 9.445750 8.642434 8.557619 28 C 6.763663 12.233557 9.302650 9.136562 9.068575 29 C 6.317995 11.299845 8.099928 8.410601 8.370460 30 C 5.010494 10.042842 6.896216 7.027350 7.003168 31 C 8.187683 13.542878 10.547879 10.561439 10.486025 32 H 8.292635 5.823539 5.459883 5.620038 6.149631 33 H 4.971464 6.043452 5.591142 2.744319 3.456667 34 H 4.757897 2.556601 4.535711 2.447878 1.986129 35 H 8.068406 2.589419 4.541849 6.110791 5.811631 36 H 3.758819 6.100053 2.204154 3.376441 3.655801 37 H 2.416115 9.178504 7.672350 5.200671 5.097268 38 H 4.386649 10.879584 8.812797 7.142347 7.051560 39 H 6.740668 12.877079 10.470994 9.423083 9.322242 40 H 7.154106 11.658647 8.234350 9.044446 9.016619 41 H 4.968121 9.376432 5.958000 6.602636 6.609870 42 H 4.913258 6.233640 2.330881 3.303554 4.067860 43 H 3.883378 6.730129 3.886322 2.530658 3.475141 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 2.189750 1.352429 0.000000 9 N 8.008192 6.936291 6.025533 0.000000 10 N 15.555765 14.364681 13.522913 7.604247 0.000000 11 C 1.359359 1.320904 2.082186 8.014519 15.525385 12 C 1.321005 2.207862 1.346925 6.788200 14.302716 13 C 3.595888 2.433340 1.441872 4.663569 12.100679 14 C 4.352363 3.394923 2.484028 3.781439 11.377438 15 C 4.510399 3.316441 2.958830 4.654480 12.075057 16 C 4.499498 3.863759 3.573886 5.583763 12.923942 17 C 5.218664 4.490608 4.566153 6.620966 13.709832 18 C 5.918177 4.712126 5.055782 6.865425 13.691914 19 C 5.901528 4.252542 4.626444 6.159914 12.928311 20 C 5.222167 3.515089 3.597978 5.055855 12.135285 21 C 5.776342 4.608937 3.770494 2.379170 9.932372 22 C 6.738620 5.839371 4.842463 1.342790 8.902575 23 C 8.442038 7.958453 6.792987 2.305629 7.773524 24 C 8.859979 8.015884 6.988659 1.337390 6.858179 25 C 10.282680 9.326247 8.353292 2.437241 5.387190 26 C 11.268560 10.485222 9.431934 3.716185 4.831603 27 C 12.589338 11.709943 10.701307 4.858452 3.508442 28 C 13.006018 11.901298 11.008518 5.060292 2.592696 29 C 12.169185 10.899909 10.106250 4.217212 3.509929 30 C 10.800434 9.577615 8.755331 2.832347 4.831429 31 C 14.410358 13.253826 12.391273 6.458562 1.162785 32 H 2.152099 2.100023 3.124680 8.966960 16.446495 33 H 2.151396 3.234452 2.133931 6.572992 13.986945 34 H 4.315537 4.223170 3.699923 5.788502 13.148124 35 H 6.751132 5.610098 6.065168 7.792412 14.366956 36 H 6.286514 4.767033 4.184131 2.555184 9.730700 37 H 9.154206 8.852686 7.635455 3.342286 7.710684 38 H 11.107943 10.539207 9.401215 4.075427 5.630058 39 H 13.380487 12.610427 11.553997 5.821234 3.491233 40 H 12.673917 11.251114 10.562857 4.855903 3.492953 41 H 10.216468 8.839455 8.122933 2.471745 5.649682 42 H 4.206872 2.499460 2.052567 4.769011 11.975595 43 H 3.976691 3.231205 2.076952 4.543617 11.803026 11 12 13 14 15 11 C 0.000000 12 C 2.089392 0.000000 13 C 3.468864 2.518934 0.000000 14 C 4.329706 3.270100 1.550426 0.000000 15 C 4.198923 3.791165 2.563588 1.564061 0.000000 16 C 4.365549 3.996316 3.598114 2.565770 1.398695 17 C 4.873687 5.004337 4.741108 3.836153 2.398277 18 C 5.270672 5.757987 5.121312 4.365819 2.801773 19 C 5.105861 5.599498 4.452204 3.868646 2.433004 20 C 4.557913 4.674673 3.170669 2.590907 1.396204 21 C 5.681395 4.645736 2.492308 1.478969 2.432202 22 C 6.833302 5.512354 3.559711 2.568541 3.622574 23 C 8.808242 7.152797 5.610851 4.727233 5.849619 24 C 9.018885 7.590092 5.664745 4.791232 5.768875 25 C 10.383977 9.015148 6.985364 6.162095 7.046213 26 C 11.484161 9.974547 8.099627 7.293816 8.253858 27 C 12.752586 11.298854 9.337076 8.555114 9.451590 28 C 13.025809 11.746379 9.601335 8.841528 9.606276 29 C 12.073506 10.950896 8.688151 7.940466 8.597061 30 C 10.729794 9.581530 7.346884 6.566668 7.265598 31 C 14.400319 13.154482 10.974424 10.236638 10.960839 32 H 1.081826 3.133745 4.456662 5.287645 4.952484 33 H 3.149676 1.080259 2.848687 3.379761 4.186394 34 H 4.509354 3.769422 3.836533 2.794948 2.181057 35 H 6.059943 6.716413 6.196528 5.451215 3.887491 36 H 5.965018 5.257462 2.898327 2.195646 2.671731 37 H 9.629446 7.865527 6.520752 5.672773 6.812390 38 H 11.450390 9.803607 8.139684 7.338524 8.390884 39 H 13.614754 12.077975 10.214487 9.440794 10.382099 40 H 12.470312 11.497014 9.144709 8.436434 8.970179 41 H 10.034053 9.048536 6.718791 5.959200 6.532198 42 H 3.746903 3.333272 1.087792 2.178509 2.831267 43 H 4.104969 2.764576 1.092614 2.154916 3.495648 16 17 18 19 20 16 C 0.000000 17 C 1.387341 0.000000 18 C 2.434246 1.396320 0.000000 19 C 2.805212 2.397280 1.385372 0.000000 20 C 2.395646 2.722992 2.371176 1.369744 0.000000 21 C 3.550332 4.681605 4.983528 4.277749 3.001177 22 C 4.499146 5.667924 6.089642 5.494626 4.296814 23 C 6.442546 7.634295 8.234487 7.800385 6.665762 24 C 6.552864 7.635882 8.004945 7.402751 6.310760 25 C 7.859906 8.853899 9.104063 8.440770 7.427522 26 C 8.978800 10.009805 10.354165 9.760523 8.737630 27 C 10.205962 11.174082 11.428183 10.790252 9.824504 28 C 10.446505 11.312971 11.396846 10.664871 9.782142 29 C 9.508958 10.310642 10.279488 9.476176 8.636739 30 C 8.182697 9.041444 9.077716 8.293055 7.384750 31 C 11.806801 12.625401 12.648505 11.896691 11.066791 32 H 5.021704 5.272102 5.523215 5.428703 5.117201 33 H 4.326352 5.477457 6.377446 6.269169 5.259070 34 H 1.083538 2.130756 3.400265 3.887309 3.398414 35 H 3.398237 2.138740 1.090204 2.177590 3.378697 36 H 3.947306 4.857903 4.848943 3.905013 2.692838 37 H 7.301054 8.499309 9.178415 8.814954 7.694699 38 H 9.020762 10.120566 10.602724 10.097962 9.031251 39 H 11.085492 12.078186 12.393103 11.797891 10.820286 40 H 9.926843 10.630614 10.459437 9.591538 8.844552 41 H 7.520386 8.310060 8.232083 7.373703 6.505999 42 H 4.065441 5.020330 5.102912 4.185050 2.930689 43 H 4.462685 5.698602 6.162947 5.501447 4.184432 21 22 23 24 25 21 C 0.000000 22 C 1.381225 0.000000 23 C 3.789414 2.423879 0.000000 24 C 3.527421 2.224281 1.406339 0.000000 25 C 4.807211 3.606968 2.556627 1.471249 0.000000 26 C 6.024105 4.730702 3.020968 2.508205 1.401759 27 C 7.223630 5.988968 4.406189 3.777462 2.421747 28 C 7.419300 6.334551 5.219989 4.265522 2.794495 29 C 6.476381 5.552754 4.973953 3.757546 2.422291 30 C 5.109811 4.168437 3.798837 2.478806 1.402541 31 C 8.799627 7.748847 6.624512 5.695408 4.224405 32 H 6.611408 7.815833 9.848960 10.014940 11.361037 33 H 4.654240 5.272084 6.597822 7.208698 8.652875 34 H 3.879120 4.603253 6.249634 6.590152 7.960445 35 H 6.019997 7.085132 9.178765 8.916832 9.955203 36 H 1.085202 2.089192 4.458164 3.867927 4.927786 37 H 4.836006 3.487023 1.081744 2.240887 2.944218 38 H 6.206849 4.845725 2.715184 2.748088 2.168099 39 H 8.157951 6.877046 5.059187 4.653546 3.405203 40 H 6.958452 6.195203 5.919618 4.625547 3.406397 41 H 4.481885 3.781691 4.074267 2.669634 2.150295 42 H 2.694790 3.885391 6.084867 5.896306 7.091939 43 H 2.764613 3.472525 5.190018 5.367630 6.682125 26 27 28 29 30 26 C 0.000000 27 C 1.386182 0.000000 28 C 2.410801 1.401639 0.000000 29 C 2.793205 2.430347 1.402482 0.000000 30 C 2.418800 2.791965 2.409947 1.385105 0.000000 31 C 3.717287 2.450845 1.429911 2.452422 3.717036 32 H 12.492818 13.745234 13.970393 12.974438 11.644566 33 H 9.497863 10.849878 11.413374 10.728491 9.360623 34 H 8.963768 10.245816 10.626806 9.803115 8.457552 35 H 11.201586 12.230163 12.145841 11.011642 9.864216 36 H 6.254744 7.328025 7.317912 6.226478 4.926448 37 H 2.887033 4.220658 5.269886 5.309910 4.320957 38 H 1.084445 2.129205 3.385748 3.877518 3.409829 39 H 2.147585 1.084345 2.159099 3.412512 3.876298 40 H 3.877717 3.412338 2.159678 1.084525 2.147657 41 H 3.398018 3.876005 3.396098 2.145560 1.084097 42 H 8.292520 9.444105 9.557345 8.541536 7.254187 43 H 7.686972 8.938340 9.300531 8.495301 7.170525 31 32 33 34 35 31 C 0.000000 32 H 15.331270 0.000000 33 H 12.831775 4.165740 0.000000 34 H 12.013649 5.237668 3.875847 0.000000 35 H 13.354389 6.164944 7.359259 4.263558 0.000000 36 H 8.635775 6.801020 5.435105 4.513050 5.833010 37 H 6.601658 10.685576 7.204357 6.998814 10.107471 38 H 4.578132 12.488532 9.223337 8.876390 11.478478 39 H 2.673849 14.626483 11.562871 11.056821 13.196479 40 H 2.675601 13.321415 11.361444 10.321407 11.133530 41 H 4.595049 10.903056 8.939771 7.909940 9.004747 42 H 10.881145 4.589720 3.831002 4.537957 6.141000 43 H 10.675366 5.132775 2.758059 4.520852 7.245790 36 37 38 39 40 36 H 0.000000 37 H 5.536788 0.000000 38 H 6.609794 2.214626 0.000000 39 H 8.328599 4.661539 2.450605 0.000000 40 H 6.550898 6.335281 4.961994 4.307470 0.000000 41 H 4.118993 4.806208 4.304333 4.960347 2.477935 42 H 2.674061 7.058276 8.463071 10.375046 8.882135 43 H 3.312158 6.017952 7.646239 9.757674 9.030301 41 42 43 41 H 0.000000 42 H 6.519550 0.000000 43 H 6.664316 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): 0.3149180 0.0583609 0.0551951 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6080910854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.004006 -0.002189 0.001249 Rot= 1.000000 0.000037 -0.000010 -0.000145 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2994 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2386 1526. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732882 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011612 -0.000016177 0.000007057 2 9 0.000002053 0.000001598 0.000003734 3 9 0.000021180 0.000011266 0.000018170 4 8 -0.000018885 -0.000027067 -0.000010977 5 1 0.000015264 0.000002188 0.000008934 6 7 -0.000009392 -0.000004311 0.000008046 7 7 -0.000004163 -0.000014120 -0.000013874 8 7 -0.000008855 -0.000005624 0.000017256 9 7 0.000002886 -0.000010351 -0.000019944 10 7 0.000000795 0.000004147 0.000011341 11 6 0.000010223 0.000024161 -0.000013256 12 6 0.000004195 -0.000006043 -0.000010566 13 6 0.000000043 -0.000013664 0.000003565 14 6 0.000009129 0.000051459 -0.000014978 15 6 0.000009463 -0.000029146 0.000011925 16 6 -0.000001662 0.000015116 -0.000008780 17 6 -0.000010241 -0.000015163 -0.000010391 18 6 0.000001503 0.000012552 0.000006837 19 6 0.000018638 0.000005848 0.000017851 20 6 -0.000041665 -0.000005803 -0.000039241 21 6 -0.000009738 -0.000010319 0.000012107 22 6 0.000005506 0.000031467 0.000011181 23 6 0.000009635 0.000010503 -0.000007674 24 6 -0.000004062 -0.000010196 0.000006751 25 6 -0.000002338 -0.000002423 0.000006434 26 6 0.000004082 -0.000006435 -0.000008967 27 6 -0.000000842 -0.000001661 0.000012329 28 6 0.000000463 0.000000831 0.000007722 29 6 0.000002003 0.000009498 -0.000002994 30 6 0.000002665 0.000001347 0.000001744 31 6 0.000006308 -0.000008485 -0.000018005 32 1 -0.000002017 -0.000000826 -0.000001039 33 1 -0.000002654 0.000005267 0.000003829 34 1 0.000002804 0.000002864 0.000013009 35 1 -0.000001690 -0.000005085 -0.000000619 36 1 -0.000002492 -0.000000530 -0.000007221 37 1 0.000002564 0.000000410 -0.000001109 38 1 -0.000001467 0.000004475 0.000002572 39 1 0.000001937 0.000001401 -0.000002941 40 1 0.000002699 -0.000002841 -0.000000923 41 1 0.000000931 -0.000000801 0.000001062 42 1 0.000001768 -0.000004122 -0.000001160 43 1 -0.000004964 0.000004796 0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051459 RMS 0.000011855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029853 RMS 0.000005526 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= -4.96D-08 DEPred=-3.67D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.71D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00281 0.00618 0.00935 0.01179 Eigenvalues --- 0.01217 0.01486 0.01559 0.01704 0.01783 Eigenvalues --- 0.01803 0.01848 0.02006 0.02048 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02161 0.02169 Eigenvalues --- 0.02171 0.02188 0.02199 0.02206 0.02261 Eigenvalues --- 0.02286 0.02305 0.02350 0.02435 0.02484 Eigenvalues --- 0.02498 0.02518 0.02623 0.03721 0.04597 Eigenvalues --- 0.05519 0.06383 0.06561 0.07047 0.07479 Eigenvalues --- 0.07997 0.08459 0.09407 0.12172 0.13113 Eigenvalues --- 0.15749 0.15855 0.15967 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16071 0.16329 Eigenvalues --- 0.16656 0.17640 0.20010 0.22040 0.22281 Eigenvalues --- 0.22964 0.23099 0.23595 0.23793 0.23809 Eigenvalues --- 0.23916 0.24062 0.24510 0.24916 0.24949 Eigenvalues --- 0.25033 0.25086 0.25461 0.25840 0.26577 Eigenvalues --- 0.27337 0.28077 0.31257 0.33205 0.34377 Eigenvalues --- 0.34524 0.34940 0.35042 0.35196 0.35321 Eigenvalues --- 0.35362 0.35442 0.35514 0.35555 0.35723 Eigenvalues --- 0.35806 0.35959 0.36455 0.36631 0.38708 Eigenvalues --- 0.39760 0.41173 0.41667 0.42019 0.42361 Eigenvalues --- 0.43655 0.44726 0.45168 0.45484 0.46204 Eigenvalues --- 0.46476 0.46684 0.46851 0.47128 0.48366 Eigenvalues --- 0.48926 0.49833 0.51567 0.52088 0.52637 Eigenvalues --- 0.53889 0.54088 0.55447 0.56040 0.57545 Eigenvalues --- 0.60729 0.68090 1.26887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.08626145D-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: 1.86247 -0.86247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00221690 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000320 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 3.34944 0.00001 0.00000 0.00002 0.00003 3.34947 R2 3.18109 -0.00001 0.00004 -0.00002 0.00001 3.18110 R3 2.54860 -0.00000 -0.00002 -0.00000 -0.00002 2.54858 R4 2.59782 0.00003 0.00001 0.00004 0.00005 2.59788 R5 1.82752 -0.00002 -0.00001 -0.00001 -0.00002 1.82750 R6 2.66089 0.00003 -0.00002 0.00003 0.00001 2.66090 R7 2.56882 0.00001 -0.00000 0.00001 0.00001 2.56883 R8 2.49634 0.00000 -0.00002 0.00000 -0.00002 2.49632 R9 2.55572 0.00001 -0.00000 0.00001 0.00001 2.55573 R10 2.49615 -0.00001 0.00000 -0.00001 -0.00001 2.49614 R11 2.54532 -0.00000 0.00001 -0.00000 0.00001 2.54533 R12 2.72474 0.00000 -0.00001 0.00001 -0.00000 2.72474 R13 2.53751 -0.00001 -0.00004 -0.00001 -0.00005 2.53746 R14 2.52730 0.00001 0.00002 0.00000 0.00003 2.52733 R15 2.19735 0.00001 0.00000 0.00000 0.00001 2.19735 R16 2.04436 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92988 -0.00001 -0.00005 -0.00001 -0.00006 2.92982 R19 2.05563 -0.00000 -0.00001 -0.00000 -0.00001 2.05562 R20 2.06474 -0.00000 -0.00001 -0.00000 -0.00001 2.06473 R21 2.95565 -0.00002 0.00010 -0.00006 0.00004 2.95569 R22 2.79485 0.00001 -0.00000 0.00001 0.00001 2.79485 R23 2.64315 -0.00001 0.00000 -0.00001 -0.00000 2.64315 R24 2.63844 0.00000 -0.00001 0.00001 0.00000 2.63845 R25 2.62169 -0.00000 -0.00001 0.00000 -0.00001 2.62168 R26 2.04759 -0.00000 -0.00000 -0.00000 -0.00001 2.04758 R27 2.63866 0.00001 0.00004 0.00000 0.00004 2.63870 R28 2.61797 0.00001 -0.00002 0.00002 -0.00000 2.61797 R29 2.06019 -0.00000 -0.00001 0.00000 -0.00000 2.06018 R30 2.58844 -0.00002 -0.00002 -0.00001 -0.00003 2.58841 R31 2.61014 -0.00000 0.00003 -0.00001 0.00002 2.61016 R32 2.05074 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65760 -0.00001 -0.00002 0.00001 -0.00002 2.65758 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78026 0.00000 0.00004 -0.00000 0.00004 2.78030 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65042 0.00000 0.00002 -0.00000 0.00002 2.65044 R38 2.61950 0.00001 -0.00001 0.00001 0.00000 2.61950 R39 2.04930 -0.00001 -0.00002 -0.00000 -0.00003 2.04928 R40 2.64871 0.00000 0.00001 -0.00000 0.00000 2.64872 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00001 2.04911 R42 2.65031 0.00001 0.00000 0.00000 0.00001 2.65031 R43 2.70214 -0.00001 -0.00002 -0.00000 -0.00002 2.70211 R44 2.61747 -0.00000 -0.00001 -0.00000 -0.00001 2.61746 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00001 2.04945 R46 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04864 A1 1.55402 -0.00000 0.00000 -0.00000 -0.00000 1.55402 A2 1.90734 0.00000 0.00004 -0.00001 0.00003 1.90736 A3 1.78763 0.00001 -0.00001 0.00002 0.00001 1.78764 A4 1.78562 0.00001 -0.00001 0.00002 0.00002 1.78564 A5 1.91558 -0.00001 -0.00001 -0.00001 -0.00001 1.91556 A6 2.11317 0.00000 -0.00002 0.00000 -0.00002 2.11315 A7 2.25394 0.00001 0.00003 0.00001 0.00003 2.25397 A8 1.95785 0.00000 0.00003 0.00001 0.00004 1.95789 A9 2.01050 -0.00001 0.00001 -0.00002 -0.00002 2.01048 A10 2.15140 0.00001 0.00001 0.00001 0.00002 2.15142 A11 2.12126 0.00001 -0.00002 0.00002 0.00000 2.12126 A12 1.92544 0.00000 0.00001 -0.00000 0.00000 1.92545 A13 2.21608 0.00001 -0.00001 0.00003 0.00002 2.21609 A14 2.14167 -0.00001 -0.00000 -0.00002 -0.00002 2.14164 A15 1.95783 0.00000 -0.00001 0.00000 -0.00001 1.95783 A16 1.87872 -0.00000 0.00001 -0.00001 -0.00001 1.87871 A17 1.90749 0.00000 0.00002 0.00002 0.00004 1.90753 A18 1.92148 0.00000 0.00001 0.00001 0.00002 1.92150 A19 1.88467 -0.00000 -0.00003 -0.00001 -0.00004 1.88463 A20 1.91355 -0.00000 0.00001 -0.00001 -0.00000 1.91354 A21 1.83594 -0.00000 0.00000 -0.00004 -0.00004 1.83590 A22 1.95571 0.00000 -0.00001 0.00003 0.00002 1.95573 A23 1.95686 -0.00000 0.00005 -0.00005 -0.00000 1.95686 A24 1.93374 0.00000 0.00006 0.00003 0.00009 1.93383 A25 1.93193 0.00001 0.00018 0.00000 0.00018 1.93211 A26 1.85157 -0.00000 -0.00026 0.00003 -0.00023 1.85134 A27 2.09252 0.00000 -0.00003 0.00004 0.00001 2.09253 A28 2.13003 -0.00000 -0.00000 -0.00001 -0.00001 2.13002 A29 2.05942 -0.00000 0.00003 -0.00003 0.00000 2.05942 A30 2.07375 0.00000 -0.00001 0.00001 -0.00000 2.07375 A31 2.13725 -0.00001 -0.00001 -0.00003 -0.00004 2.13721 A32 2.07079 0.00001 0.00002 0.00002 0.00004 2.07083 A33 2.06368 0.00000 0.00001 0.00000 0.00001 2.06369 A34 2.08973 0.00001 -0.00001 0.00001 0.00000 2.08974 A35 2.12870 -0.00001 -0.00001 -0.00001 -0.00002 2.12869 A36 2.07763 0.00000 0.00000 0.00002 0.00003 2.07766 A37 2.06195 -0.00001 -0.00001 -0.00003 -0.00004 2.06191 A38 2.14239 0.00000 0.00000 0.00001 0.00001 2.14240 A39 2.07305 -0.00001 0.00001 -0.00005 -0.00003 2.07302 A40 2.04667 -0.00001 0.00002 -0.00004 -0.00002 2.04665 A41 2.08580 -0.00000 -0.00000 -0.00001 -0.00002 2.08578 A42 2.15011 0.00001 -0.00002 0.00005 0.00003 2.15014 A43 2.22997 -0.00000 0.00002 -0.00002 0.00001 2.22998 A44 2.04153 -0.00001 -0.00004 -0.00001 -0.00005 2.04148 A45 2.01168 0.00001 0.00001 0.00003 0.00004 2.01172 A46 1.96697 -0.00000 -0.00001 -0.00001 -0.00002 1.96695 A47 2.19073 -0.00001 0.00000 -0.00002 -0.00002 2.19071 A48 2.12419 0.00001 0.00001 0.00003 0.00004 2.12424 A49 1.95052 0.00001 -0.00000 0.00002 0.00001 1.95053 A50 2.09845 -0.00000 -0.00009 -0.00001 -0.00009 2.09836 A51 2.23419 -0.00000 0.00009 -0.00001 0.00008 2.23427 A52 1.99536 -0.00000 -0.00001 -0.00001 -0.00003 1.99534 A53 2.10007 0.00000 -0.00006 0.00001 -0.00005 2.10002 A54 2.18770 0.00000 0.00008 0.00000 0.00008 2.18778 A55 2.12241 0.00000 0.00007 -0.00000 0.00007 2.12248 A56 2.08027 -0.00000 -0.00003 -0.00000 -0.00004 2.08023 A57 2.08051 0.00000 -0.00004 0.00001 -0.00003 2.08048 A58 2.10493 -0.00000 0.00002 -0.00000 0.00002 2.10494 A59 2.10949 0.00000 0.00004 0.00001 0.00005 2.10954 A60 2.06876 -0.00000 -0.00006 -0.00000 -0.00007 2.06869 A61 2.08933 -0.00000 0.00001 -0.00000 0.00001 2.08934 A62 2.09890 -0.00000 -0.00001 -0.00000 -0.00001 2.09889 A63 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A64 2.09712 0.00000 -0.00002 0.00001 -0.00001 2.09711 A65 2.09243 -0.00000 -0.00000 -0.00001 -0.00001 2.09243 A66 2.09363 0.00000 0.00002 0.00000 0.00002 2.09365 A67 2.08840 -0.00000 0.00000 -0.00001 -0.00000 2.08840 A68 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10608 0.00000 0.00002 0.00000 0.00002 2.10611 A71 2.07961 -0.00000 -0.00001 0.00000 -0.00001 2.07959 A72 2.09750 -0.00000 -0.00001 -0.00000 -0.00001 2.09748 A73 3.14189 0.00000 -0.00001 -0.00000 -0.00001 3.14188 A74 3.14128 0.00000 0.00002 0.00001 0.00003 3.14132 D1 -0.00664 -0.00000 0.00010 -0.00032 -0.00022 -0.00686 D2 3.08077 -0.00000 0.00009 -0.00021 -0.00013 3.08064 D3 0.00157 0.00000 -0.00001 0.00032 0.00031 0.00188 D4 3.13622 0.00000 0.00030 0.00012 0.00043 3.13665 D5 -2.88324 -0.00000 -0.00009 -0.00025 -0.00033 -2.88357 D6 -0.78081 -0.00000 -0.00002 -0.00022 -0.00024 -0.78106 D7 1.29909 -0.00001 -0.00033 -0.00019 -0.00053 1.29856 D8 0.00216 -0.00000 0.00007 -0.00026 -0.00019 0.00197 D9 3.13609 0.00000 0.00001 -0.00001 0.00001 3.13610 D10 -0.00447 0.00000 -0.00004 0.00019 0.00014 -0.00433 D11 3.13901 0.00000 -0.00001 0.00007 0.00005 3.13906 D12 -0.00376 -0.00000 0.00003 -0.00008 -0.00005 -0.00381 D13 -3.11422 -0.00000 -0.00001 -0.00010 -0.00011 -3.11433 D14 0.00097 0.00000 -0.00006 0.00021 0.00015 0.00112 D15 -3.13310 -0.00000 -0.00001 -0.00003 -0.00004 -3.13314 D16 0.00547 -0.00000 0.00001 -0.00007 -0.00007 0.00540 D17 -3.13792 0.00000 -0.00002 0.00004 0.00002 -3.13790 D18 3.11268 0.00000 0.00005 -0.00005 -0.00000 3.11267 D19 -0.03071 0.00000 0.00002 0.00006 0.00008 -0.03062 D20 1.78158 0.00000 0.00009 -0.00001 0.00009 1.78167 D21 -0.33481 -0.00000 0.00009 -0.00001 0.00008 -0.33473 D22 -2.41193 0.00000 0.00006 -0.00000 0.00006 -2.41187 D23 -1.32223 -0.00000 0.00005 -0.00003 0.00002 -1.32221 D24 2.84457 -0.00000 0.00004 -0.00003 0.00000 2.84457 D25 0.76744 -0.00000 0.00002 -0.00002 -0.00001 0.76744 D26 0.01005 0.00000 -0.00016 0.00022 0.00006 0.01011 D27 -3.07971 0.00000 -0.00015 0.00012 -0.00002 -3.07973 D28 -0.00899 0.00000 0.00015 0.00003 0.00018 -0.00881 D29 -3.14097 -0.00000 0.00004 -0.00007 -0.00003 -3.14100 D30 1.14096 0.00000 0.00004 0.00002 0.00005 1.14101 D31 -0.97588 0.00000 0.00002 -0.00001 0.00001 -0.97588 D32 -3.02500 0.00000 0.00019 -0.00007 0.00013 -3.02487 D33 -3.05060 0.00000 0.00004 0.00001 0.00005 -3.05055 D34 1.11575 0.00000 0.00002 -0.00002 0.00001 1.11575 D35 -0.93337 -0.00000 0.00020 -0.00007 0.00012 -0.93325 D36 -0.96199 -0.00000 0.00004 -0.00001 0.00003 -0.96196 D37 -3.07883 -0.00000 0.00002 -0.00003 -0.00001 -3.07884 D38 1.15524 -0.00000 0.00019 -0.00009 0.00011 1.15534 D39 -0.04233 0.00000 0.00024 -0.00003 0.00021 -0.04212 D40 -3.12997 0.00000 0.00023 -0.00003 0.00021 -3.12976 D41 2.00229 -0.00000 0.00028 -0.00005 0.00023 2.00252 D42 -1.08535 -0.00000 0.00027 -0.00004 0.00023 -1.08512 D43 -2.18317 0.00000 0.00037 -0.00001 0.00036 -2.18281 D44 1.01238 0.00001 0.00036 -0.00000 0.00035 1.01274 D45 0.11092 0.00000 -0.00033 0.00005 -0.00029 0.11063 D46 -3.02659 0.00000 -0.00008 0.00003 -0.00005 -3.02664 D47 -1.93325 0.00001 -0.00048 0.00013 -0.00035 -1.93360 D48 1.21242 0.00000 -0.00023 0.00011 -0.00012 1.21230 D49 2.25103 0.00000 -0.00049 0.00007 -0.00042 2.25061 D50 -0.88649 0.00000 -0.00024 0.00005 -0.00018 -0.88667 D51 -3.11144 0.00000 0.00006 0.00001 0.00007 -3.11137 D52 -0.02747 0.00000 -0.00001 0.00007 0.00007 -0.02740 D53 -0.02164 0.00000 0.00007 0.00001 0.00008 -0.02156 D54 3.06233 0.00000 0.00000 0.00007 0.00007 3.06240 D55 0.05310 0.00000 -0.00008 0.00009 0.00001 0.05310 D56 -3.12624 0.00000 -0.00006 -0.00005 -0.00011 -3.12635 D57 -3.03552 0.00000 -0.00009 0.00009 0.00000 -3.03552 D58 0.06833 0.00000 -0.00006 -0.00005 -0.00012 0.06821 D59 3.13905 0.00000 0.00005 -0.00001 0.00004 3.13909 D60 -0.05237 0.00000 -0.00006 0.00003 -0.00003 -0.05240 D61 0.05286 -0.00000 0.00011 -0.00007 0.00005 0.05291 D62 -3.13856 -0.00000 -0.00000 -0.00003 -0.00003 -3.13858 D63 -3.10962 0.00000 -0.00006 0.00001 -0.00005 -3.10968 D64 0.08338 -0.00000 -0.00001 0.00001 -0.00000 0.08337 D65 0.08252 0.00000 0.00005 -0.00003 0.00002 0.08254 D66 -3.00767 -0.00000 0.00010 -0.00004 0.00007 -3.00760 D67 -0.03629 -0.00000 -0.00004 -0.00001 -0.00006 -0.03635 D68 3.05140 -0.00000 -0.00010 -0.00001 -0.00011 3.05129 D69 3.06418 -0.00000 0.00008 -0.00009 -0.00001 3.06416 D70 -0.03887 0.00000 0.00005 0.00005 0.00011 -0.03876 D71 0.07759 -0.00000 0.00058 -0.00018 0.00040 0.07799 D72 -3.12277 -0.00000 0.00057 -0.00007 0.00050 -3.12227 D73 -3.06802 -0.00000 0.00034 -0.00017 0.00017 -3.06786 D74 0.01481 -0.00000 0.00032 -0.00006 0.00027 0.01507 D75 0.00383 -0.00000 -0.00008 -0.00027 -0.00035 0.00348 D76 3.13526 -0.00000 0.00004 -0.00017 -0.00013 3.13512 D77 -3.13016 -0.00000 -0.00042 -0.00006 -0.00048 -3.13064 D78 0.00127 -0.00000 -0.00031 0.00004 -0.00026 0.00101 D79 -3.08078 -0.00000 -0.00363 0.00003 -0.00360 -3.08439 D80 0.06104 -0.00000 -0.00352 0.00001 -0.00351 0.05754 D81 0.07154 -0.00000 -0.00376 -0.00008 -0.00383 0.06771 D82 -3.06982 -0.00000 -0.00364 -0.00010 -0.00373 -3.07355 D83 -3.13883 -0.00000 0.00000 -0.00002 -0.00002 -3.13884 D84 0.00795 -0.00000 -0.00027 -0.00003 -0.00030 0.00765 D85 0.00253 -0.00000 -0.00011 -0.00000 -0.00011 0.00242 D86 -3.13387 -0.00000 -0.00039 -0.00001 -0.00039 -3.13427 D87 3.13907 0.00000 -0.00001 0.00002 0.00002 3.13908 D88 -0.00122 0.00000 -0.00004 0.00002 -0.00002 -0.00124 D89 -0.00230 0.00000 0.00011 0.00000 0.00011 -0.00219 D90 3.14060 0.00000 0.00008 -0.00000 0.00008 3.14067 D91 -0.00086 -0.00000 0.00004 -0.00000 0.00004 -0.00082 D92 -3.14084 -0.00000 -0.00005 -0.00000 -0.00005 -3.14089 D93 3.13567 0.00000 0.00031 0.00000 0.00032 3.13598 D94 -0.00431 0.00000 0.00022 0.00000 0.00023 -0.00408 D95 -0.00108 0.00000 0.00003 0.00000 0.00004 -0.00104 D96 3.14098 0.00000 -0.00002 0.00001 -0.00001 3.14097 D97 3.13890 0.00000 0.00012 0.00000 0.00012 3.13903 D98 -0.00222 0.00000 0.00007 0.00001 0.00008 -0.00214 D99 0.00131 -0.00000 -0.00004 -0.00000 -0.00004 0.00127 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D101 -3.14075 -0.00000 0.00001 -0.00001 0.00000 -3.14075 D102 0.00012 -0.00000 0.00005 -0.00001 0.00004 0.00016 D103 0.00039 -0.00000 -0.00004 0.00000 -0.00003 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14047 -0.00000 -0.00007 0.00000 -0.00007 -3.14054 D106 -0.00020 -0.00000 -0.00004 0.00000 -0.00003 -0.00023 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.013885 0.000006 NO RMS Displacement 0.002217 0.000004 NO Predicted change in Energy=-2.543165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190384 5.354073 7.722047 2 9 0 -0.345606 7.428967 1.438173 3 9 0 2.936032 10.161312 4.811836 4 8 0 2.707013 5.928512 5.037464 5 1 0 1.760695 5.737417 4.980972 6 7 0 5.192049 6.072597 1.649568 7 7 0 4.918997 8.139599 2.529456 8 7 0 4.746792 7.191519 3.478439 9 7 0 1.871931 7.726631 8.747210 10 7 0 -0.086143 9.146017 15.956580 11 6 0 5.183861 7.417979 1.455262 12 6 0 4.909062 5.969472 2.935769 13 6 0 4.400112 7.547647 4.831943 14 6 0 2.895560 7.320873 5.129631 15 6 0 2.003633 8.103070 4.110323 16 6 0 1.188476 7.401819 3.215835 17 6 0 0.434030 8.116940 2.297080 18 6 0 0.418155 9.513094 2.280593 19 6 0 1.252901 10.205364 3.142691 20 6 0 2.035849 9.495583 4.014102 21 6 0 2.542786 7.843265 6.467545 22 6 0 2.192331 7.121758 7.592009 23 6 0 1.765472 5.502184 9.344156 24 6 0 1.638485 6.848888 9.728901 25 6 0 1.271222 7.318961 11.073811 26 6 0 1.086810 6.426665 12.139047 27 6 0 0.737687 6.892161 13.397191 28 6 0 0.568404 8.267684 13.606661 29 6 0 0.752618 9.169421 12.548408 30 6 0 1.101131 8.693442 11.295220 31 6 0 0.207551 8.751937 14.902767 32 1 0 5.384753 7.880572 0.498186 33 1 0 4.813802 5.058872 3.509082 34 1 0 1.163274 6.319227 3.178348 35 1 0 -0.290951 10.011441 1.619263 36 1 0 2.553080 8.921088 6.593443 37 1 0 1.618556 4.619132 9.951447 38 1 0 1.217975 5.359245 11.999774 39 1 0 0.597087 6.196957 14.217386 40 1 0 0.621517 10.233268 12.713422 41 1 0 1.244795 9.382865 10.471015 42 1 0 4.655091 8.595717 4.972693 43 1 0 4.977740 6.932765 5.526250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086854 0.000000 3 F 5.668763 5.442101 0.000000 4 O 2.793541 4.952246 4.244992 0.000000 5 H 2.800907 4.455252 4.580488 0.967071 0.000000 6 N 6.811847 5.705265 5.639782 4.204046 4.794245 7 N 6.493649 5.423279 3.637133 4.008975 4.664255 8 N 5.283904 5.491046 3.725113 2.861196 3.645380 9 N 2.604113 7.643827 4.748384 4.206282 4.260739 10 N 9.347136 14.621892 11.591794 11.720971 11.640161 11 C 7.245219 5.529505 4.883155 4.602766 5.193552 12 C 5.538807 5.655480 4.998400 3.044309 3.761505 13 C 4.248219 5.835547 2.995861 2.351685 3.204008 14 C 3.329594 4.913625 2.858448 1.408089 1.953804 15 C 4.542732 3.621288 2.365978 2.466381 2.532461 16 C 5.050053 2.348239 3.635378 2.791938 2.492664 17 C 6.336283 1.348652 4.094321 4.179159 3.824323 18 C 7.074438 2.374150 3.628647 5.068376 4.832204 19 C 6.736795 3.628910 2.370848 4.898579 4.857951 20 C 5.561011 4.071566 1.374737 3.771170 3.890290 21 C 2.809634 5.814554 2.875649 2.395493 2.693727 22 C 1.772463 6.663723 4.185850 2.866084 2.986675 23 C 1.683367 8.406766 6.604514 4.428979 4.369523 24 C 2.562524 8.544547 6.069045 4.898819 4.877820 25 C 3.992489 9.770965 7.075513 6.358643 6.313759 26 C 4.677416 10.842746 8.429427 7.301075 7.222688 27 C 6.056675 12.019975 9.446078 8.642448 8.556444 28 C 6.763774 12.231556 9.302712 9.136549 9.067873 29 C 6.318055 11.299230 8.099734 8.410555 8.370243 30 C 5.010532 10.042576 6.896070 7.027319 7.003059 31 C 8.187787 13.540736 10.547883 10.561404 10.485304 32 H 8.292849 5.824478 5.459449 5.620131 6.149982 33 H 4.971774 6.043633 5.590893 2.744227 3.456638 34 H 4.757276 2.556648 4.535700 2.447877 1.986169 35 H 8.067966 2.589393 4.541850 6.110826 5.811851 36 H 3.758842 6.099641 2.204298 3.376430 3.655639 37 H 2.416061 9.177633 7.672490 5.200620 5.096704 38 H 4.386861 10.875474 8.813513 7.142483 7.049903 39 H 6.740808 12.873026 10.471444 9.423101 9.320757 40 H 7.154140 11.658931 8.233906 9.044366 9.016717 41 H 4.968111 9.377597 5.957564 6.602584 6.610296 42 H 4.913449 6.233868 2.330692 3.303511 4.067859 43 H 3.883703 6.730275 3.886190 2.530541 3.474991 6 7 8 9 10 6 N 0.000000 7 N 2.263019 0.000000 8 N 2.189751 1.352433 0.000000 9 N 8.008466 6.936542 6.025871 0.000000 10 N 15.556215 14.364956 13.523363 7.604192 0.000000 11 C 1.359365 1.320902 2.082200 8.014777 15.525698 12 C 1.320995 2.207858 1.346931 6.788565 14.303288 13 C 3.595893 2.433330 1.441869 4.664017 12.101191 14 C 4.352343 3.394925 2.483994 3.781445 11.377369 15 C 4.510447 3.316598 2.958906 4.654006 12.074300 16 C 4.499846 3.864223 3.574185 5.582895 12.922596 17 C 5.218941 4.491040 4.566391 6.619975 13.708083 18 C 5.918215 4.712325 5.055852 6.864549 13.690204 19 C 5.901362 4.252494 4.626366 6.159379 12.927143 20 C 5.222016 3.515026 3.597896 5.055528 12.134572 21 C 5.776397 4.608984 3.770567 2.379185 9.932282 22 C 6.738817 5.839533 4.842685 1.342765 8.902535 23 C 8.442362 7.958694 6.793288 2.305612 7.773683 24 C 8.860364 8.016214 6.989080 1.337404 6.858217 25 C 10.283125 9.326613 8.353772 2.437236 5.387208 26 C 11.269761 10.486374 9.433271 3.716300 4.831589 27 C 12.590460 11.710983 10.702532 4.858516 3.508423 28 C 13.006482 11.901619 11.008994 5.060256 2.592686 29 C 12.168960 10.899479 10.105932 4.217062 3.509944 30 C 10.800141 9.577132 8.754924 2.832174 4.831431 31 C 14.410807 13.254113 12.391727 6.458506 1.162789 32 H 2.152112 2.100019 3.124691 8.967162 16.446702 33 H 2.151395 3.234441 2.133920 6.573396 13.987653 34 H 4.316135 4.223774 3.700345 5.787504 13.146673 35 H 6.751200 5.610331 6.065258 7.791408 14.364872 36 H 6.286490 4.766999 4.184141 2.555269 9.730592 37 H 9.154431 8.852827 7.635632 3.342296 7.711051 38 H 11.109855 10.541102 9.403347 4.075703 5.629981 39 H 13.382048 12.611918 11.555700 5.821337 3.491210 40 H 12.673192 11.250108 10.561962 4.855677 3.492990 41 H 10.215508 8.838203 8.121706 2.471419 5.649683 42 H 4.206853 2.499419 2.052553 4.769514 11.976139 43 H 3.976742 3.231202 2.076974 4.544322 11.803948 11 12 13 14 15 11 C 0.000000 12 C 2.089399 0.000000 13 C 3.468869 2.518957 0.000000 14 C 4.329750 3.270093 1.550394 0.000000 15 C 4.199113 3.791218 2.563658 1.564083 0.000000 16 C 4.366117 3.996600 3.598288 2.565796 1.398693 17 C 4.874228 5.004543 4.741248 3.836170 2.398269 18 C 5.270923 5.758017 5.121362 4.365821 2.801753 19 C 5.105819 5.599385 4.452188 3.868663 2.433013 20 C 4.557859 4.674571 3.170656 2.590921 1.396205 21 C 5.681472 4.645838 2.492438 1.478971 2.432012 22 C 6.833495 5.512618 3.560006 2.568556 3.622253 23 C 8.808535 7.153177 5.611178 4.727256 5.849302 24 C 9.019238 7.590566 5.665249 4.791272 5.768424 25 C 10.384365 9.015694 6.985927 6.162122 7.045667 26 C 11.485286 9.975919 8.101132 7.294045 8.252957 27 C 12.753612 11.300136 9.338442 8.555276 9.450653 28 C 13.026164 11.746958 9.601881 8.841501 9.605593 29 C 12.073167 10.950732 8.687819 7.940251 8.596710 30 C 10.729411 9.581272 7.346433 6.566461 7.265383 31 C 14.400642 13.155051 10.974943 10.236577 10.960100 32 H 1.081825 3.133751 4.456658 5.287686 4.952677 33 H 3.149683 1.080256 2.848702 3.379716 4.186368 34 H 4.510144 3.769894 3.836732 2.794927 2.181026 35 H 6.060241 6.716460 6.196586 5.451211 3.887464 36 H 5.965002 5.257497 2.898405 2.195615 2.671504 37 H 9.629647 7.865786 6.520934 5.672746 6.812110 38 H 11.452221 9.805747 8.142045 7.339014 8.389831 39 H 13.616211 12.079726 10.216355 9.441052 10.380962 40 H 12.469442 11.496325 9.143744 8.436065 8.970022 41 H 10.032987 9.047543 6.717379 5.958793 6.532390 42 H 3.746863 3.333275 1.087785 2.178487 2.831362 43 H 4.104979 2.764641 1.092609 2.154856 3.495679 16 17 18 19 20 16 C 0.000000 17 C 1.387335 0.000000 18 C 2.434246 1.396342 0.000000 19 C 2.805240 2.397316 1.385370 0.000000 20 C 2.395646 2.722985 2.371138 1.369729 0.000000 21 C 3.550021 4.681296 4.983267 4.277613 3.001087 22 C 4.498562 5.667300 6.089115 5.494324 4.296621 23 C 6.441883 7.633542 8.233868 7.800052 6.665569 24 C 6.551967 7.634830 8.004029 7.402214 6.310453 25 C 7.858849 8.852608 9.102891 8.440043 7.427101 26 C 8.976914 10.007371 10.351920 9.759128 8.736914 27 C 10.204067 11.171605 11.425854 10.788769 9.823716 28 C 10.445262 11.311384 11.395325 10.663856 9.781530 29 C 9.508487 10.310138 10.279008 9.475810 8.636402 30 C 8.182444 9.041234 9.077543 8.292930 7.384566 31 C 11.805483 12.623702 12.646857 11.895571 11.066106 32 H 5.022306 5.272717 5.523513 5.428652 5.117136 33 H 4.326474 5.477511 6.377381 6.269022 5.258942 34 H 1.083533 2.130775 3.400287 3.887334 3.398398 35 H 3.398217 2.138731 1.090201 2.177594 3.378663 36 H 3.946969 4.857547 4.848613 3.904808 2.692689 37 H 7.300465 8.498653 9.177899 8.814696 7.694542 38 H 9.018346 10.117397 10.599842 10.096238 9.030457 39 H 11.083121 12.075041 12.390150 11.796029 10.819333 40 H 9.926868 10.630813 10.459633 9.591575 8.844358 41 H 7.520995 8.311024 8.233062 7.374342 6.506166 42 H 4.065632 5.020507 5.103000 4.185065 2.930714 43 H 4.462796 5.698693 6.162970 5.501426 4.184417 21 22 23 24 25 21 C 0.000000 22 C 1.381235 0.000000 23 C 3.789428 2.423891 0.000000 24 C 3.527462 2.224300 1.406330 0.000000 25 C 4.807230 3.606976 2.556691 1.471270 0.000000 26 C 6.024330 4.730844 3.021037 2.508271 1.401759 27 C 7.223778 5.989060 4.406299 3.777521 2.421758 28 C 7.419252 6.334534 5.220145 4.265569 2.794523 29 C 6.476132 5.552620 4.974106 3.757560 2.422311 30 C 5.109561 4.168295 3.798964 2.478807 1.402551 31 C 8.799544 7.748808 6.624664 5.695442 4.224419 32 H 6.611461 7.815988 9.849218 10.015237 11.361355 33 H 4.654338 5.272372 6.598252 7.209226 8.653497 34 H 3.878732 4.602545 6.248791 6.589090 7.959237 35 H 6.019709 7.084536 9.178030 8.915755 9.953809 36 H 1.085200 2.089225 4.458212 3.868022 4.927846 37 H 4.835991 3.487019 1.081743 2.240923 2.944388 38 H 6.207337 4.846051 2.715233 2.748223 2.168117 39 H 8.158193 6.877186 5.059269 4.653604 3.405204 40 H 6.958043 6.194984 5.919776 4.625540 3.406409 41 H 4.481397 3.781416 4.074383 2.669600 2.150293 42 H 2.694921 3.885686 6.085189 5.896849 7.092554 43 H 2.764787 3.472979 5.190533 5.368420 6.683028 26 27 28 29 30 26 C 0.000000 27 C 1.386182 0.000000 28 C 2.410806 1.401640 0.000000 29 C 2.793201 2.430343 1.402485 0.000000 30 C 2.418786 2.791950 2.409944 1.385098 0.000000 31 C 3.717275 2.450830 1.429897 2.452427 3.717029 32 H 12.493830 13.746145 13.970654 12.974038 11.644145 33 H 9.499349 10.851284 11.414070 10.728432 9.360447 34 H 8.961669 10.243736 10.625444 9.802564 8.457208 35 H 11.198870 12.227329 12.144006 11.011096 9.864033 36 H 6.255063 7.328246 7.317862 6.226150 4.926123 37 H 2.887131 4.220870 5.270231 5.310291 4.321280 38 H 1.084430 2.129151 3.385712 3.877500 3.409827 39 H 2.147577 1.084342 2.159100 3.412509 3.876280 40 H 3.877710 3.412335 2.159681 1.084522 2.147648 41 H 3.398000 3.875986 3.396087 2.145544 1.084093 42 H 8.294217 9.445651 9.557930 8.541071 7.253587 43 H 7.689250 8.940437 9.301468 8.494998 7.170014 31 32 33 34 35 31 C 0.000000 32 H 15.331492 0.000000 33 H 12.832472 4.165749 0.000000 34 H 12.012222 5.238507 3.876111 0.000000 35 H 13.352390 6.165309 7.359202 4.263562 0.000000 36 H 8.635681 6.800970 5.435151 4.512662 5.832654 37 H 6.602013 10.685756 7.204654 6.998034 10.106854 38 H 4.578066 12.490222 9.225619 8.873675 11.474963 39 H 2.673837 14.627807 11.564762 11.054225 13.192862 40 H 2.675620 13.320494 11.360876 10.321378 11.133829 41 H 4.595037 10.901993 8.938861 7.910469 9.005950 42 H 10.881700 4.589668 3.831008 4.538157 6.141099 43 H 10.676290 5.132779 2.758137 4.520976 7.245819 36 37 38 39 40 36 H 0.000000 37 H 5.536818 0.000000 38 H 6.610419 2.214469 0.000000 39 H 8.328944 4.661670 2.450525 0.000000 40 H 6.550335 6.335702 4.961972 4.307472 0.000000 41 H 4.118302 4.806537 4.304340 4.960325 2.477912 42 H 2.674163 7.058454 8.465718 10.377177 8.880888 43 H 3.312296 6.018255 7.649726 9.760502 9.029144 41 42 43 41 H 0.000000 42 H 6.517765 0.000000 43 H 6.662475 1.782116 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148815 0.0583631 0.0551997 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6163800466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.003073 -0.001698 0.000943 Rot= 1.000000 0.000029 -0.000009 -0.000113 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2162 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732884 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 0.000009547 -0.000010192 0.000016866 2 9 0.000001090 -0.000000083 -0.000000362 3 9 0.000008877 0.000001895 0.000010959 4 8 -0.000009997 -0.000020007 -0.000012351 5 1 0.000003321 0.000001707 0.000001280 6 7 0.000017222 -0.000002266 0.000003475 7 7 0.000010572 -0.000009361 -0.000007767 8 7 -0.000002753 -0.000005956 0.000007065 9 7 0.000007918 -0.000004480 -0.000010875 10 7 0.000001508 0.000001842 0.000004484 11 6 -0.000019340 0.000016690 -0.000011544 12 6 -0.000012403 -0.000001255 -0.000003169 13 6 -0.000004130 -0.000009127 0.000007383 14 6 -0.000006501 0.000041954 -0.000007662 15 6 0.000014514 -0.000030082 0.000013539 16 6 0.000000060 0.000011300 -0.000006335 17 6 -0.000007436 -0.000001155 -0.000004858 18 6 -0.000000973 0.000000007 0.000004215 19 6 0.000007942 0.000004983 0.000011887 20 6 -0.000014170 0.000002313 -0.000025421 21 6 -0.000005388 -0.000008949 0.000001719 22 6 -0.000006364 0.000019313 0.000006166 23 6 -0.000009294 0.000003254 -0.000016349 24 6 0.000004726 -0.000002543 0.000014815 25 6 0.000000570 0.000002242 0.000001125 26 6 0.000003845 -0.000003920 -0.000008669 27 6 -0.000000657 0.000004265 0.000008968 28 6 0.000002055 -0.000002985 -0.000000303 29 6 0.000000735 0.000005626 0.000001829 30 6 0.000002789 -0.000004448 -0.000002268 31 6 0.000003997 -0.000002517 -0.000004133 32 1 -0.000000451 -0.000001481 -0.000002022 33 1 -0.000002843 0.000002336 0.000003105 34 1 -0.000000296 0.000000252 0.000009400 35 1 -0.000002707 -0.000002193 -0.000000880 36 1 -0.000002620 0.000001512 -0.000002501 37 1 0.000000267 -0.000001068 -0.000000204 38 1 -0.000000284 0.000001232 0.000000567 39 1 0.000001650 0.000000447 -0.000001141 40 1 0.000002195 -0.000001384 -0.000000129 41 1 0.000001195 0.000000510 0.000000176 42 1 0.000002627 -0.000000232 -0.000000686 43 1 -0.000000617 0.000002003 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041954 RMS 0.000008600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022253 RMS 0.000004214 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.13D-08 DEPred=-2.54D-08 R= 8.37D-01 Trust test= 8.37D-01 RLast= 7.58D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00026 0.00284 0.00530 0.00921 0.01178 Eigenvalues --- 0.01241 0.01489 0.01562 0.01705 0.01785 Eigenvalues --- 0.01805 0.01855 0.02007 0.02053 0.02064 Eigenvalues --- 0.02067 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02177 0.02199 0.02203 0.02206 0.02262 Eigenvalues --- 0.02291 0.02352 0.02379 0.02436 0.02484 Eigenvalues --- 0.02512 0.02591 0.03391 0.03974 0.04579 Eigenvalues --- 0.05517 0.06537 0.06640 0.07013 0.07474 Eigenvalues --- 0.07969 0.08458 0.09442 0.11955 0.12974 Eigenvalues --- 0.15570 0.15849 0.15970 0.15998 0.16002 Eigenvalues --- 0.16004 0.16005 0.16013 0.16074 0.16130 Eigenvalues --- 0.16447 0.17810 0.20053 0.22041 0.22243 Eigenvalues --- 0.22713 0.23006 0.23599 0.23729 0.23813 Eigenvalues --- 0.23908 0.23992 0.24214 0.24918 0.24946 Eigenvalues --- 0.25033 0.25080 0.25527 0.25839 0.26285 Eigenvalues --- 0.27418 0.28131 0.31652 0.32923 0.34360 Eigenvalues --- 0.34685 0.34871 0.34969 0.35215 0.35318 Eigenvalues --- 0.35362 0.35438 0.35454 0.35526 0.35716 Eigenvalues --- 0.35806 0.35915 0.36466 0.37380 0.38723 Eigenvalues --- 0.39776 0.41050 0.41544 0.41676 0.42361 Eigenvalues --- 0.43608 0.44300 0.44993 0.45497 0.46074 Eigenvalues --- 0.46431 0.46673 0.46799 0.46958 0.48548 Eigenvalues --- 0.48924 0.50188 0.51533 0.52035 0.52202 Eigenvalues --- 0.53795 0.54245 0.54935 0.55558 0.56981 Eigenvalues --- 0.60328 0.66495 1.26600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.27562218D-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: 0.82781 0.43467 -0.26249 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026022 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00001 -0.00000 0.00004 0.00004 3.34951 R2 3.18110 -0.00001 0.00001 -0.00002 -0.00002 3.18109 R3 2.54858 -0.00000 -0.00000 -0.00000 -0.00001 2.54858 R4 2.59788 0.00001 -0.00001 0.00005 0.00005 2.59793 R5 1.82750 -0.00000 0.00000 -0.00001 -0.00001 1.82749 R6 2.66090 0.00002 -0.00001 0.00004 0.00003 2.66094 R7 2.56883 0.00001 -0.00000 0.00001 0.00001 2.56884 R8 2.49632 0.00001 -0.00000 -0.00000 -0.00001 2.49631 R9 2.55573 0.00001 -0.00000 0.00001 0.00001 2.55574 R10 2.49614 -0.00000 0.00000 -0.00001 -0.00001 2.49614 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53746 -0.00001 -0.00000 -0.00001 -0.00002 2.53744 R14 2.52733 0.00001 0.00000 0.00000 0.00000 2.52733 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92982 -0.00000 -0.00001 -0.00001 -0.00002 2.92980 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06473 -0.00000 -0.00000 -0.00001 -0.00001 2.06473 R21 2.95569 -0.00002 0.00002 -0.00007 -0.00004 2.95565 R22 2.79485 0.00000 -0.00000 0.00002 0.00002 2.79487 R23 2.64315 -0.00001 0.00000 -0.00001 -0.00001 2.64314 R24 2.63845 0.00000 -0.00000 0.00001 0.00000 2.63845 R25 2.62168 0.00000 -0.00000 -0.00000 -0.00000 2.62168 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63870 0.00000 0.00000 0.00001 0.00002 2.63872 R28 2.61797 0.00001 -0.00001 0.00002 0.00001 2.61798 R29 2.06018 0.00000 -0.00000 0.00000 -0.00000 2.06018 R30 2.58841 -0.00001 -0.00000 -0.00002 -0.00002 2.58839 R31 2.61016 0.00000 0.00001 -0.00001 -0.00000 2.61016 R32 2.05073 0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65758 -0.00000 -0.00000 0.00000 -0.00000 2.65757 R34 2.04420 0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78030 -0.00000 0.00001 -0.00000 0.00000 2.78030 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61950 0.00001 -0.00000 0.00001 0.00000 2.61951 R39 2.04928 -0.00000 -0.00000 -0.00001 -0.00001 2.04927 R40 2.64872 -0.00000 0.00000 -0.00000 0.00000 2.64872 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65031 0.00000 -0.00000 0.00001 0.00001 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00001 -0.00001 2.70210 R44 2.61746 0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55402 0.00000 0.00000 -0.00000 -0.00000 1.55402 A2 1.90736 -0.00000 0.00001 -0.00000 0.00000 1.90737 A3 1.78764 0.00000 -0.00000 0.00001 0.00001 1.78765 A4 1.78564 0.00001 -0.00000 0.00002 0.00001 1.78565 A5 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A6 2.11315 0.00000 -0.00000 -0.00000 -0.00001 2.11314 A7 2.25397 0.00000 0.00000 0.00002 0.00002 2.25399 A8 1.95789 0.00000 0.00000 0.00001 0.00001 1.95791 A9 2.01048 -0.00001 0.00001 -0.00002 -0.00001 2.01047 A10 2.15142 0.00000 -0.00000 0.00001 0.00001 2.15142 A11 2.12126 0.00001 -0.00001 0.00001 0.00001 2.12127 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21609 0.00000 -0.00001 0.00003 0.00002 2.21611 A14 2.14164 -0.00001 0.00000 -0.00003 -0.00002 2.14162 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87871 -0.00000 0.00000 -0.00001 -0.00001 1.87870 A17 1.90753 0.00000 -0.00000 0.00003 0.00003 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88463 -0.00000 -0.00000 -0.00000 -0.00001 1.88462 A20 1.91354 -0.00000 0.00000 -0.00001 -0.00001 1.91354 A21 1.83590 0.00000 0.00001 -0.00004 -0.00003 1.83587 A22 1.95573 -0.00001 -0.00001 -0.00001 -0.00001 1.95572 A23 1.95686 0.00001 0.00001 0.00001 0.00002 1.95688 A24 1.93383 0.00000 0.00000 0.00003 0.00003 1.93386 A25 1.93211 -0.00000 0.00002 0.00000 0.00002 1.93214 A26 1.85134 0.00000 -0.00004 0.00001 -0.00003 1.85131 A27 2.09253 0.00001 -0.00001 0.00003 0.00002 2.09255 A28 2.13002 -0.00000 0.00000 -0.00001 -0.00001 2.13001 A29 2.05942 -0.00000 0.00001 -0.00002 -0.00001 2.05941 A30 2.07375 0.00000 -0.00000 0.00001 0.00000 2.07375 A31 2.13721 -0.00001 0.00000 -0.00005 -0.00005 2.13716 A32 2.07083 0.00001 -0.00000 0.00005 0.00005 2.07088 A33 2.06369 0.00000 0.00000 0.00000 0.00001 2.06370 A34 2.08974 0.00000 -0.00000 0.00001 0.00000 2.08974 A35 2.12869 -0.00000 -0.00000 -0.00001 -0.00001 2.12868 A36 2.07766 0.00000 -0.00000 0.00003 0.00002 2.07768 A37 2.06191 -0.00001 0.00000 -0.00004 -0.00003 2.06188 A38 2.14240 0.00000 -0.00000 0.00001 0.00001 2.14241 A39 2.07302 -0.00001 0.00001 -0.00005 -0.00004 2.07298 A40 2.04665 -0.00001 0.00001 -0.00005 -0.00004 2.04661 A41 2.08578 0.00000 0.00000 -0.00001 -0.00000 2.08578 A42 2.15014 0.00001 -0.00001 0.00005 0.00004 2.15018 A43 2.22998 0.00001 0.00001 0.00002 0.00003 2.23001 A44 2.04148 -0.00001 -0.00000 -0.00004 -0.00004 2.04144 A45 2.01172 -0.00001 -0.00000 0.00002 0.00001 2.01173 A46 1.96695 -0.00000 -0.00000 -0.00001 -0.00001 1.96694 A47 2.19071 0.00000 0.00000 -0.00001 -0.00001 2.19070 A48 2.12424 -0.00000 -0.00000 0.00002 0.00001 2.12425 A49 1.95053 0.00000 -0.00000 0.00001 0.00001 1.95054 A50 2.09836 -0.00000 -0.00001 -0.00001 -0.00002 2.09834 A51 2.23427 -0.00000 0.00001 -0.00001 0.00001 2.23428 A52 1.99534 -0.00000 0.00000 -0.00001 -0.00001 1.99533 A53 2.10002 0.00000 -0.00001 0.00001 -0.00000 2.10002 A54 2.18778 0.00000 0.00001 -0.00000 0.00001 2.18779 A55 2.12248 -0.00000 0.00001 -0.00000 0.00001 2.12249 A56 2.08023 -0.00000 -0.00000 -0.00001 -0.00001 2.08022 A57 2.08048 0.00000 -0.00001 0.00001 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00001 -0.00000 2.10494 A59 2.10954 0.00000 0.00000 0.00001 0.00001 2.10956 A60 2.06869 0.00000 -0.00001 -0.00000 -0.00001 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09495 0.00000 -0.00000 0.00001 0.00000 2.09496 A64 2.09711 0.00000 -0.00000 0.00001 0.00000 2.09711 A65 2.09243 -0.00000 0.00000 -0.00001 -0.00001 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08840 -0.00000 0.00000 -0.00001 -0.00001 2.08839 A68 2.09441 0.00000 -0.00000 0.00001 0.00001 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A72 2.09748 -0.00000 -0.00000 0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00686 0.00001 0.00007 0.00011 0.00018 -0.00668 D2 3.08064 0.00000 0.00005 0.00002 0.00007 3.08071 D3 0.00188 -0.00001 -0.00006 -0.00012 -0.00017 0.00170 D4 3.13665 -0.00000 0.00002 -0.00000 0.00002 3.13667 D5 -2.88357 -0.00000 0.00003 -0.00027 -0.00024 -2.88381 D6 -0.78106 -0.00000 0.00003 -0.00026 -0.00023 -0.78128 D7 1.29856 0.00000 -0.00001 -0.00025 -0.00026 1.29830 D8 0.00197 0.00001 0.00005 0.00011 0.00016 0.00214 D9 3.13610 0.00000 0.00000 0.00001 0.00001 3.13611 D10 -0.00433 -0.00001 -0.00004 -0.00009 -0.00012 -0.00445 D11 3.13906 -0.00000 -0.00001 -0.00003 -0.00004 3.13902 D12 -0.00381 0.00000 0.00002 0.00003 0.00005 -0.00377 D13 -3.11433 0.00000 0.00002 -0.00002 -0.00000 -3.11433 D14 0.00112 -0.00001 -0.00004 -0.00009 -0.00013 0.00099 D15 -3.13314 0.00000 0.00000 0.00001 0.00002 -3.13312 D16 0.00540 0.00000 0.00001 0.00004 0.00005 0.00546 D17 -3.13790 -0.00000 -0.00001 -0.00002 -0.00003 -3.13792 D18 3.11267 0.00000 0.00002 0.00009 0.00011 3.11278 D19 -0.03062 -0.00000 -0.00001 0.00003 0.00003 -0.03060 D20 1.78167 -0.00000 0.00001 -0.00000 0.00001 1.78167 D21 -0.33473 -0.00000 0.00001 0.00000 0.00002 -0.33472 D22 -2.41187 0.00000 0.00001 0.00001 0.00001 -2.41185 D23 -1.32221 -0.00000 0.00001 -0.00006 -0.00005 -1.32226 D24 2.84457 -0.00000 0.00001 -0.00005 -0.00004 2.84453 D25 0.76744 0.00000 0.00001 -0.00005 -0.00004 0.76739 D26 0.01011 -0.00000 -0.00006 -0.00007 -0.00013 0.00998 D27 -3.07973 -0.00000 -0.00004 0.00002 -0.00002 -3.07975 D28 -0.00881 -0.00000 0.00002 -0.00002 -0.00000 -0.00881 D29 -3.14100 0.00000 0.00002 0.00001 0.00003 -3.14097 D30 1.14101 -0.00000 0.00000 0.00009 0.00009 1.14110 D31 -0.97588 0.00000 0.00000 0.00010 0.00011 -0.97577 D32 -3.02487 0.00000 0.00004 0.00007 0.00011 -3.02476 D33 -3.05055 -0.00000 0.00000 0.00007 0.00008 -3.05047 D34 1.11575 0.00000 0.00001 0.00009 0.00009 1.11584 D35 -0.93325 0.00000 0.00004 0.00006 0.00010 -0.93315 D36 -0.96196 -0.00000 0.00001 0.00006 0.00006 -0.96189 D37 -3.07884 0.00000 0.00001 0.00007 0.00008 -3.07876 D38 1.15534 -0.00000 0.00004 0.00004 0.00009 1.15543 D39 -0.04212 0.00000 0.00004 0.00007 0.00011 -0.04201 D40 -3.12976 0.00000 0.00004 0.00008 0.00012 -3.12964 D41 2.00252 0.00000 0.00004 0.00004 0.00008 2.00261 D42 -1.08512 0.00000 0.00004 0.00005 0.00009 -1.08503 D43 -2.18281 -0.00000 0.00005 0.00006 0.00011 -2.18270 D44 1.01274 -0.00000 0.00005 0.00007 0.00012 1.01286 D45 0.11063 0.00001 -0.00005 0.00031 0.00026 0.11090 D46 -3.02664 0.00000 -0.00002 0.00023 0.00022 -3.02643 D47 -1.93360 0.00001 -0.00009 0.00035 0.00027 -1.93333 D48 1.21230 0.00000 -0.00005 0.00027 0.00022 1.21253 D49 2.25061 0.00000 -0.00008 0.00032 0.00024 2.25085 D50 -0.88667 0.00000 -0.00004 0.00024 0.00020 -0.88648 D51 -3.11137 -0.00000 0.00001 0.00002 0.00003 -3.11134 D52 -0.02740 0.00000 -0.00001 0.00009 0.00007 -0.02733 D53 -0.02156 -0.00000 0.00001 0.00001 0.00002 -0.02155 D54 3.06240 0.00000 -0.00001 0.00008 0.00007 3.06247 D55 0.05310 -0.00000 -0.00003 -0.00003 -0.00006 0.05305 D56 -3.12635 0.00000 0.00000 -0.00004 -0.00004 -3.12639 D57 -3.03552 -0.00000 -0.00003 -0.00002 -0.00005 -3.03557 D58 0.06821 0.00000 0.00000 -0.00003 -0.00003 0.06818 D59 3.13909 -0.00000 0.00001 -0.00000 0.00000 3.13909 D60 -0.05240 -0.00000 -0.00001 0.00001 -0.00000 -0.05240 D61 0.05291 -0.00000 0.00003 -0.00006 -0.00004 0.05287 D62 -3.13858 -0.00000 0.00000 -0.00005 -0.00005 -3.13863 D63 -3.10968 0.00000 -0.00001 0.00001 -0.00000 -3.10968 D64 0.08337 0.00000 -0.00000 -0.00002 -0.00002 0.08335 D65 0.08254 0.00000 0.00001 -0.00001 0.00000 0.08254 D66 -3.00760 0.00000 0.00002 -0.00003 -0.00001 -3.00761 D67 -0.03635 -0.00000 -0.00000 -0.00001 -0.00002 -0.03636 D68 3.05129 0.00000 -0.00001 0.00001 -0.00000 3.05129 D69 3.06416 0.00000 0.00003 0.00002 0.00005 3.06421 D70 -0.03876 -0.00000 -0.00000 0.00003 0.00003 -0.03873 D71 0.07799 0.00000 0.00011 0.00000 0.00011 0.07810 D72 -3.12227 -0.00000 0.00009 -0.00010 -0.00001 -3.12228 D73 -3.06786 0.00000 0.00007 0.00008 0.00015 -3.06770 D74 0.01507 -0.00000 0.00005 -0.00002 0.00003 0.01510 D75 0.00348 0.00001 0.00004 0.00010 0.00014 0.00362 D76 3.13512 0.00000 0.00003 0.00007 0.00011 3.13523 D77 -3.13064 -0.00000 -0.00005 -0.00002 -0.00006 -3.13070 D78 0.00101 -0.00000 -0.00005 -0.00005 -0.00010 0.00091 D79 -3.08439 -0.00000 -0.00049 -0.00002 -0.00051 -3.08489 D80 0.05754 -0.00000 -0.00047 -0.00003 -0.00050 0.05704 D81 0.06771 0.00000 -0.00048 0.00001 -0.00047 0.06724 D82 -3.07355 0.00000 -0.00046 0.00000 -0.00046 -3.07401 D83 -3.13884 -0.00000 0.00000 -0.00002 -0.00001 -3.13886 D84 0.00765 -0.00000 -0.00003 -0.00002 -0.00006 0.00760 D85 0.00242 -0.00000 -0.00001 -0.00001 -0.00002 0.00240 D86 -3.13427 -0.00000 -0.00005 -0.00002 -0.00007 -3.13433 D87 3.13908 0.00000 -0.00000 0.00002 0.00001 3.13909 D88 -0.00124 0.00000 -0.00001 0.00001 0.00000 -0.00123 D89 -0.00219 0.00000 0.00001 0.00001 0.00002 -0.00217 D90 3.14067 0.00000 0.00001 0.00000 0.00001 3.14069 D91 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D92 -3.14089 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D93 3.13598 0.00000 0.00004 0.00001 0.00005 3.13603 D94 -0.00408 0.00000 0.00003 0.00001 0.00003 -0.00405 D95 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D96 3.14097 0.00000 -0.00000 0.00001 0.00001 3.14098 D97 3.13903 0.00000 0.00002 0.00001 0.00002 3.13905 D98 -0.00214 0.00000 0.00001 0.00001 0.00002 -0.00212 D99 0.00127 -0.00000 -0.00000 -0.00001 -0.00001 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14102 D101 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D102 0.00016 -0.00000 0.00001 -0.00001 -0.00000 0.00015 D103 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D106 -0.00023 -0.00000 -0.00001 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001286 0.000006 NO RMS Displacement 0.000260 0.000004 NO Predicted change in Energy=-1.561406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190999 5.353993 7.722265 2 9 0 -0.345754 7.428971 1.438204 3 9 0 2.936103 10.161169 4.811788 4 8 0 2.706946 5.928417 5.037383 5 1 0 1.760629 5.737295 4.981065 6 7 0 5.192142 6.072854 1.649471 7 7 0 4.918987 8.139746 2.529564 8 7 0 4.746724 7.191561 3.478435 9 7 0 1.871883 7.726560 8.747205 10 7 0 -0.086321 9.146146 15.956488 11 6 0 5.183850 7.418259 1.455285 12 6 0 4.909020 5.969576 2.935626 13 6 0 4.400030 7.547553 4.831970 14 6 0 2.895474 7.320795 5.129599 15 6 0 2.003572 8.102983 4.110294 16 6 0 1.188351 7.401765 3.215846 17 6 0 0.433953 8.116909 2.297072 18 6 0 0.418195 9.513071 2.280540 19 6 0 1.253003 10.205329 3.142599 20 6 0 2.035873 9.495492 4.014021 21 6 0 2.542617 7.843182 6.467504 22 6 0 2.192372 7.121686 7.592040 23 6 0 1.765897 5.502140 9.344313 24 6 0 1.638646 6.848841 9.728971 25 6 0 1.271289 7.318941 11.073849 26 6 0 1.086501 6.426651 12.139022 27 6 0 0.737311 6.892190 13.397135 28 6 0 0.568333 8.267747 13.606628 29 6 0 0.752903 9.169480 12.548429 30 6 0 1.101482 8.693456 11.295278 31 6 0 0.207422 8.752034 14.902699 32 1 0 5.384796 7.880963 0.498275 33 1 0 4.813744 5.058923 3.508849 34 1 0 1.163063 6.319174 3.178471 35 1 0 -0.290879 10.011426 1.619182 36 1 0 2.552708 8.921017 6.593310 37 1 0 1.619236 4.619095 9.951676 38 1 0 1.217378 5.359202 11.999731 39 1 0 0.596413 6.196989 14.217279 40 1 0 0.622032 10.233351 12.713456 41 1 0 1.245425 9.382869 10.471115 42 1 0 4.655037 8.595600 4.972826 43 1 0 4.977615 6.932596 5.526241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087317 0.000000 3 F 5.668774 5.442110 0.000000 4 O 2.793699 4.952244 4.244950 0.000000 5 H 2.801127 4.455387 4.580508 0.967065 0.000000 6 N 6.811934 5.705434 5.639528 4.204166 4.794518 7 N 6.493572 5.423446 3.636828 4.009022 4.664424 8 N 5.283794 5.491105 3.724882 2.861214 3.645484 9 N 2.604114 7.643818 4.748409 4.206355 4.260676 10 N 9.347141 14.621784 11.591793 11.721049 11.640078 11 C 7.245232 5.529640 4.882830 4.602837 5.193766 12 C 5.538816 5.655506 4.998182 3.044373 3.761667 13 C 4.247979 5.835595 2.995743 2.351666 3.204013 14 C 3.329642 4.913619 2.858387 1.408107 1.953819 15 C 4.542951 3.621282 2.365975 2.466367 2.532536 16 C 5.050394 2.348239 3.635379 2.791932 2.492781 17 C 6.336689 1.348649 4.094332 4.179151 3.824454 18 C 7.074824 2.374157 3.628651 5.068364 4.832334 19 C 6.737108 3.628932 2.370858 4.898585 4.858082 20 C 5.561218 4.071546 1.374763 3.771158 3.890370 21 C 2.809648 5.814474 2.875637 2.395532 2.693653 22 C 1.772484 6.663798 4.185856 2.866174 2.986659 23 C 1.683359 8.407038 6.604522 4.429100 4.369583 24 C 2.562524 8.544659 6.069069 4.898922 4.877809 25 C 3.992493 9.771007 7.075540 6.358741 6.313721 26 C 4.677420 10.842670 8.429473 7.301189 7.222605 27 C 6.056683 12.019866 9.446116 8.642556 8.556354 28 C 6.763781 12.231501 9.302720 9.136634 9.067805 29 C 6.318063 11.299270 8.099717 8.410623 8.370209 30 C 5.010537 10.042675 6.896062 7.027390 7.003046 31 C 8.187789 13.540646 10.547883 10.561481 10.485224 32 H 8.292885 5.824686 5.459105 5.620215 6.150228 33 H 4.971794 6.043601 5.590715 2.744273 3.456750 34 H 4.757551 2.556698 4.535672 2.447820 1.986206 35 H 8.068396 2.589371 4.541869 6.110812 5.811982 36 H 3.758860 6.099376 2.204266 3.376441 3.655517 37 H 2.416043 9.178006 7.672495 5.200742 5.096797 38 H 4.386876 10.875347 8.813593 7.142626 7.049805 39 H 6.740813 12.872848 10.471492 9.423215 9.320642 40 H 7.154144 11.659008 8.233863 9.044414 9.016695 41 H 4.968111 9.377795 5.957527 6.602631 6.610318 42 H 4.913137 6.233978 2.330594 3.303497 4.067871 43 H 3.883263 6.730281 3.886115 2.530473 3.474904 6 7 8 9 10 6 N 0.000000 7 N 2.263011 0.000000 8 N 2.189751 1.352437 0.000000 9 N 8.008538 6.936470 6.025850 0.000000 10 N 15.556286 14.364827 13.523333 7.604180 0.000000 11 C 1.359371 1.320898 2.082212 8.014753 15.525630 12 C 1.320992 2.207855 1.346932 6.788640 14.303387 13 C 3.595897 2.433328 1.441869 4.663972 12.101146 14 C 4.352393 3.394917 2.483983 3.781462 11.377370 15 C 4.510438 3.316581 2.958855 4.654028 12.074277 16 C 4.499987 3.864356 3.574236 5.582887 12.922524 17 C 5.218995 4.491115 4.566387 6.619987 13.708015 18 C 5.918101 4.712236 5.055742 6.864589 13.690169 19 C 5.901151 4.252279 4.626194 6.159457 12.927159 20 C 5.221836 3.514826 3.597731 5.055595 12.134591 21 C 5.776459 4.608954 3.770574 2.379185 9.932264 22 C 6.738901 5.839481 4.842659 1.342755 8.902521 23 C 8.442479 7.958627 6.793232 2.305606 7.773697 24 C 8.860463 8.016142 6.989049 1.337406 6.858214 25 C 10.283225 9.326533 8.353753 2.437240 5.387203 26 C 11.269967 10.486388 9.433350 3.716317 4.831584 27 C 12.590649 11.710974 10.702599 4.858527 3.508415 28 C 13.006566 11.901509 11.008970 5.060249 2.592682 29 C 12.168944 10.899278 10.105818 4.217041 3.509945 30 C 10.800122 9.576935 8.754800 2.832152 4.831427 31 C 14.410880 13.253988 12.391697 6.458493 1.162791 32 H 2.152121 2.100020 3.124702 8.967120 16.446585 33 H 2.151401 3.234432 2.133908 6.573523 13.987843 34 H 4.316479 4.224042 3.700495 5.787396 13.146500 35 H 6.751059 5.610231 6.065139 7.791461 14.364850 36 H 6.286508 4.766937 4.184158 2.555291 9.730584 37 H 9.154544 8.852745 7.635549 3.342292 7.711088 38 H 11.110172 10.541224 9.403527 4.075744 5.629965 39 H 13.382299 12.611964 11.555822 5.821351 3.491203 40 H 12.673097 11.249829 10.561780 4.855644 3.492998 41 H 10.215389 8.837910 8.121484 2.471372 5.649682 42 H 4.206829 2.499400 2.052544 4.769393 11.975993 43 H 3.976748 3.231211 2.076989 4.544288 11.803953 11 12 13 14 15 11 C 0.000000 12 C 2.089407 0.000000 13 C 3.468875 2.518968 0.000000 14 C 4.329751 3.270118 1.550384 0.000000 15 C 4.199058 3.791160 2.563656 1.564062 0.000000 16 C 4.366218 3.996632 3.598332 2.565789 1.398688 17 C 4.874242 5.004500 4.741271 3.836156 2.398265 18 C 5.270745 5.757865 5.121335 4.365790 2.801744 19 C 5.105520 5.599187 4.452137 3.868645 2.433032 20 C 4.557607 4.674397 3.170606 2.590894 1.396207 21 C 5.681461 4.645903 2.492458 1.478981 2.431975 22 C 6.833495 5.512687 3.559930 2.568582 3.622312 23 C 8.808557 7.153249 5.611025 4.727290 5.849429 24 C 9.019234 7.590650 5.665161 4.791303 5.768498 25 C 10.384352 9.015794 6.985866 6.162150 7.045712 26 C 11.485373 9.976125 8.101167 7.294100 8.252974 27 C 12.753676 11.300333 9.338472 8.555322 9.450654 28 C 13.026118 11.747060 9.601833 8.841512 9.605593 29 C 12.073024 10.950738 8.687687 7.940232 8.596726 30 C 10.729274 9.581265 7.346282 6.566446 7.265426 31 C 14.400581 13.155148 10.974894 10.236579 10.960083 32 H 1.081824 3.133759 4.456663 5.287690 4.952641 33 H 3.149693 1.080255 2.848700 3.379742 4.186300 34 H 4.510441 3.770064 3.836786 2.794887 2.180991 35 H 6.060036 6.716288 6.196556 5.451181 3.887454 36 H 5.964938 5.257552 2.898503 2.195598 2.671348 37 H 9.629665 7.865840 6.520742 5.672777 6.812263 38 H 11.452421 9.806058 8.142171 7.339113 8.389854 39 H 13.616335 12.079983 10.216435 9.441110 10.380947 40 H 12.469216 11.496260 9.143555 8.436019 8.970034 41 H 10.032750 9.047435 6.717133 5.958742 6.532453 42 H 3.746848 3.333270 1.087783 2.178478 2.831413 43 H 4.105007 2.764670 1.092606 2.154839 3.495661 16 17 18 19 20 16 C 0.000000 17 C 1.387333 0.000000 18 C 2.434246 1.396350 0.000000 19 C 2.805265 2.397344 1.385377 0.000000 20 C 2.395635 2.722968 2.371106 1.369719 0.000000 21 C 3.549953 4.681228 4.983208 4.277597 3.001083 22 C 4.498619 5.667380 6.089208 5.494433 4.296704 23 C 6.442068 7.633787 8.234121 7.800276 6.665715 24 C 6.552044 7.634946 8.004170 7.402366 6.310563 25 C 7.858877 8.852666 9.102980 8.440159 7.427189 26 C 8.976875 10.007337 10.351922 9.759189 8.736976 27 C 10.204006 11.171543 11.425828 10.788806 9.823761 28 C 10.445223 11.311360 11.395334 10.663906 9.781572 29 C 9.508497 10.310187 10.279086 9.475902 8.636459 30 C 8.182495 9.041334 9.077673 8.293063 7.384650 31 C 11.805421 12.623650 12.646837 11.895598 11.066132 32 H 5.022447 5.272778 5.523348 5.428336 5.116880 33 H 4.326457 5.477431 6.377228 6.268852 5.258794 34 H 1.083531 2.130802 3.400307 3.887361 3.398372 35 H 3.398204 2.138718 1.090201 2.177606 3.378641 36 H 3.946753 4.857301 4.848366 3.904625 2.692559 37 H 7.300707 8.498975 9.178226 8.814968 7.694712 38 H 9.018289 10.117327 10.599811 10.096287 9.030526 39 H 11.083023 12.074926 12.390073 11.796035 10.819365 40 H 9.926892 10.630887 10.459736 9.591675 8.844408 41 H 7.521101 8.311205 8.233273 7.374527 6.506271 42 H 4.065726 5.020593 5.103037 4.185067 2.930722 43 H 4.462798 5.698684 6.162932 5.501387 4.184386 21 22 23 24 25 21 C 0.000000 22 C 1.381235 0.000000 23 C 3.789433 2.423896 0.000000 24 C 3.527470 2.224304 1.406328 0.000000 25 C 4.807236 3.606979 2.556697 1.471273 0.000000 26 C 6.024364 4.730864 3.021043 2.508278 1.401757 27 C 7.223802 5.989073 4.406314 3.777528 2.421758 28 C 7.419242 6.334526 5.220160 4.265570 2.794521 29 C 6.476094 5.552595 4.974123 3.757559 2.422313 30 C 5.109525 4.168270 3.798975 2.478804 1.402553 31 C 8.799526 7.748793 6.624674 5.695437 4.224412 32 H 6.611437 7.815982 9.849244 10.015221 11.361319 33 H 4.654434 5.272479 6.598367 7.209367 8.653664 34 H 3.878596 4.602510 6.248885 6.589065 7.959161 35 H 6.019652 7.084643 9.178324 8.915923 9.953922 36 H 1.085200 2.089233 4.458229 3.868047 4.927871 37 H 4.835993 3.487023 1.081743 2.240924 2.944403 38 H 6.207411 4.846102 2.715244 2.748244 2.168120 39 H 8.158228 6.877205 5.059280 4.653609 3.405200 40 H 6.957979 6.194944 5.919790 4.625534 3.406410 41 H 4.481322 3.781366 4.074388 2.669588 2.150292 42 H 2.694905 3.885540 6.084942 5.896668 7.092396 43 H 2.764842 3.472874 5.190280 5.368301 6.682968 26 27 28 29 30 26 C 0.000000 27 C 1.386184 0.000000 28 C 2.410808 1.401641 0.000000 29 C 2.793208 2.430349 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385096 0.000000 31 C 3.717269 2.450821 1.429892 2.452427 3.717023 32 H 12.493893 13.746177 13.970570 12.973855 11.643977 33 H 9.499627 10.851561 11.414254 10.728518 9.360513 34 H 8.961523 10.243570 10.625305 9.802479 8.457161 35 H 11.198876 12.227305 12.144032 11.011212 9.864206 36 H 6.255122 7.328291 7.317864 6.226112 4.926088 37 H 2.887135 4.220893 5.270268 5.310334 4.321313 38 H 1.084426 2.129144 3.385707 3.877502 3.409829 39 H 2.147576 1.084340 2.159102 3.412514 3.876278 40 H 3.877714 3.412340 2.159685 1.084520 2.147645 41 H 3.397999 3.875985 3.396085 2.145541 1.084092 42 H 8.294164 9.445590 9.557781 8.540828 7.253326 43 H 7.689319 8.940513 9.301454 8.494878 7.169855 31 32 33 34 35 31 C 0.000000 32 H 15.331386 0.000000 33 H 12.832657 4.165761 0.000000 34 H 12.012060 5.238861 3.876190 0.000000 35 H 13.352385 6.165111 7.359029 4.263573 0.000000 36 H 8.635674 6.800874 5.435251 4.512408 5.832403 37 H 6.602047 10.685786 7.204745 6.998191 10.107237 38 H 4.578050 12.490402 9.226001 8.873507 11.474922 39 H 2.673830 14.627900 11.565101 11.054018 13.192774 40 H 2.675628 13.320221 11.360896 10.321310 11.133983 41 H 4.595034 10.901727 8.938823 7.910479 9.006222 42 H 10.881550 4.589647 3.830992 4.538249 6.141138 43 H 10.676284 5.132801 2.758148 4.520964 7.245781 36 37 38 39 40 36 H 0.000000 37 H 5.536833 0.000000 38 H 6.610523 2.214447 0.000000 39 H 8.329005 4.661682 2.450511 0.000000 40 H 6.550261 6.335749 4.961972 4.307477 0.000000 41 H 4.118212 4.806568 4.304341 4.960322 2.477909 42 H 2.674257 7.058160 8.465764 10.377171 8.880581 43 H 3.312496 6.017929 7.649903 9.760645 9.028961 41 42 43 41 H 0.000000 42 H 6.517394 0.000000 43 H 6.662196 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148765 0.0583630 0.0551994 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6131624121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000495 -0.000234 0.000127 Rot= 1.000000 0.000004 -0.000001 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2686 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2827 1265. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732886 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007611 -0.000003290 0.000004289 2 9 -0.000000263 -0.000000137 -0.000001376 3 9 0.000000538 -0.000001583 0.000002557 4 8 -0.000000276 -0.000011899 -0.000005541 5 1 -0.000001667 0.000001469 0.000003322 6 7 -0.000004063 -0.000002314 -0.000005895 7 7 -0.000002891 -0.000005065 -0.000006852 8 7 0.000000543 -0.000004720 0.000000618 9 7 0.000001729 -0.000001550 -0.000006158 10 7 0.000002727 0.000000147 0.000000437 11 6 0.000002472 0.000009090 -0.000000395 12 6 -0.000000350 0.000001878 0.000003497 13 6 -0.000004379 -0.000004577 0.000006177 14 6 -0.000015520 0.000027823 -0.000005549 15 6 0.000013303 -0.000023108 0.000010645 16 6 0.000000855 0.000007959 -0.000003887 17 6 -0.000004551 0.000005325 -0.000001504 18 6 -0.000001197 -0.000005111 0.000001257 19 6 0.000001357 0.000002251 0.000005820 20 6 -0.000000756 0.000007075 -0.000009550 21 6 0.000001855 -0.000008488 -0.000001967 22 6 0.000006721 0.000007628 0.000006875 23 6 0.000007222 0.000000118 -0.000010374 24 6 -0.000005326 0.000000881 0.000012059 25 6 0.000001086 0.000003726 -0.000001741 26 6 0.000002805 -0.000001303 -0.000005799 27 6 -0.000000119 0.000005644 0.000004865 28 6 0.000002994 -0.000004035 -0.000003265 29 6 0.000000867 0.000002158 0.000003548 30 6 0.000003095 -0.000005644 -0.000002900 31 6 0.000001466 0.000001246 0.000003315 32 1 -0.000001128 -0.000001590 -0.000002308 33 1 -0.000002221 0.000000104 0.000001915 34 1 -0.000002206 -0.000000650 0.000004367 35 1 -0.000002793 -0.000000084 -0.000000366 36 1 -0.000003368 0.000001423 -0.000000138 37 1 0.000000029 -0.000001387 0.000000338 38 1 0.000000608 -0.000000459 -0.000000119 39 1 0.000001479 -0.000000036 0.000000208 40 1 0.000001991 -0.000000304 0.000000525 41 1 0.000001216 0.000000832 -0.000000115 42 1 0.000002832 0.000000827 -0.000000982 43 1 0.000000894 -0.000000272 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027823 RMS 0.000005412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015623 RMS 0.000002321 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= -1.48D-08 DEPred=-1.56D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.38D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00287 0.00486 0.00890 0.01137 Eigenvalues --- 0.01179 0.01489 0.01548 0.01710 0.01785 Eigenvalues --- 0.01806 0.01855 0.02015 0.02062 0.02064 Eigenvalues --- 0.02078 0.02127 0.02132 0.02167 0.02170 Eigenvalues --- 0.02172 0.02198 0.02200 0.02206 0.02262 Eigenvalues --- 0.02291 0.02335 0.02377 0.02463 0.02483 Eigenvalues --- 0.02518 0.02586 0.03799 0.04574 0.04750 Eigenvalues --- 0.05504 0.06475 0.06589 0.07159 0.07476 Eigenvalues --- 0.08044 0.08458 0.09492 0.11771 0.12849 Eigenvalues --- 0.15329 0.15837 0.15937 0.15971 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16024 0.16080 Eigenvalues --- 0.16465 0.17936 0.20188 0.21339 0.22043 Eigenvalues --- 0.22352 0.22996 0.23505 0.23616 0.23810 Eigenvalues --- 0.23857 0.23987 0.24264 0.24887 0.24971 Eigenvalues --- 0.25028 0.25075 0.25417 0.25850 0.26565 Eigenvalues --- 0.27476 0.28252 0.31699 0.32681 0.34309 Eigenvalues --- 0.34547 0.34733 0.34964 0.35212 0.35315 Eigenvalues --- 0.35360 0.35389 0.35444 0.35526 0.35744 Eigenvalues --- 0.35826 0.35894 0.36523 0.37172 0.39079 Eigenvalues --- 0.40009 0.40229 0.41298 0.41679 0.42363 Eigenvalues --- 0.43206 0.44337 0.45161 0.45491 0.46333 Eigenvalues --- 0.46507 0.46620 0.46955 0.47160 0.48904 Eigenvalues --- 0.49348 0.50125 0.51404 0.52104 0.52554 Eigenvalues --- 0.53674 0.54420 0.54784 0.55937 0.56902 Eigenvalues --- 0.60151 0.65693 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.79719994D-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: 1.50851 -0.72251 0.21399 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056805 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34951 0.00000 0.00001 0.00002 0.00004 3.34955 R2 3.18109 -0.00001 -0.00001 -0.00001 -0.00003 3.18106 R3 2.54858 0.00000 0.00000 -0.00000 -0.00000 2.54857 R4 2.59793 0.00000 0.00001 0.00002 0.00003 2.59796 R5 1.82749 0.00000 -0.00000 -0.00000 -0.00001 1.82748 R6 2.66094 0.00001 0.00001 0.00004 0.00005 2.66099 R7 2.56884 0.00000 0.00000 0.00001 0.00001 2.56885 R8 2.49631 0.00001 0.00000 -0.00000 -0.00000 2.49631 R9 2.55574 0.00000 0.00000 0.00000 0.00001 2.55574 R10 2.49614 -0.00000 -0.00000 -0.00001 -0.00001 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00001 -0.00001 2.53743 R14 2.52733 0.00000 -0.00000 0.00001 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92980 0.00000 0.00000 0.00000 0.00000 2.92980 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06473 0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95565 -0.00002 -0.00003 -0.00005 -0.00008 2.95557 R22 2.79487 -0.00000 0.00001 0.00000 0.00001 2.79488 R23 2.64314 -0.00000 -0.00000 -0.00001 -0.00001 2.64313 R24 2.63845 0.00001 0.00000 0.00001 0.00002 2.63846 R25 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R26 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63872 -0.00000 -0.00000 0.00000 0.00000 2.63872 R28 2.61798 0.00000 0.00001 0.00001 0.00001 2.61800 R29 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R30 2.58839 -0.00000 -0.00000 -0.00001 -0.00002 2.58838 R31 2.61016 -0.00000 -0.00000 -0.00001 -0.00001 2.61014 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65757 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78030 -0.00001 -0.00001 -0.00000 -0.00001 2.78029 R36 2.64894 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64872 -0.00000 -0.00000 -0.00000 -0.00000 2.64872 R41 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70210 0.00000 -0.00000 -0.00000 -0.00000 2.70210 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55402 -0.00000 -0.00000 -0.00001 -0.00001 1.55401 A2 1.90737 -0.00000 -0.00000 -0.00001 -0.00001 1.90735 A3 1.78765 0.00000 0.00000 -0.00001 -0.00000 1.78764 A4 1.78565 0.00000 0.00000 0.00000 0.00001 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00001 1.91555 A6 2.11314 0.00000 0.00000 -0.00000 0.00000 2.11314 A7 2.25399 -0.00000 0.00000 0.00000 0.00001 2.25400 A8 1.95791 0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01047 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15142 0.00000 -0.00000 -0.00001 -0.00001 2.15142 A11 2.12127 0.00000 0.00000 0.00001 0.00001 2.12128 A12 1.92545 0.00000 0.00000 0.00001 0.00001 1.92545 A13 2.21611 0.00000 0.00001 0.00001 0.00002 2.21613 A14 2.14162 -0.00000 -0.00001 -0.00002 -0.00003 2.14160 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87870 -0.00000 -0.00000 -0.00000 -0.00001 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00001 1.90756 A18 1.92150 0.00000 -0.00000 0.00002 0.00002 1.92151 A19 1.88462 0.00000 0.00000 -0.00001 -0.00000 1.88462 A20 1.91354 -0.00000 -0.00000 -0.00001 -0.00001 1.91352 A21 1.83587 0.00000 -0.00001 -0.00003 -0.00004 1.83584 A22 1.95572 -0.00000 -0.00001 -0.00000 -0.00001 1.95570 A23 1.95688 -0.00000 0.00001 -0.00003 -0.00002 1.95685 A24 1.93386 0.00000 -0.00001 0.00002 0.00002 1.93388 A25 1.93214 -0.00000 -0.00003 -0.00001 -0.00003 1.93211 A26 1.85131 0.00001 0.00003 0.00005 0.00008 1.85140 A27 2.09255 0.00000 0.00001 0.00002 0.00003 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 -0.00000 2.13001 A29 2.05941 -0.00000 -0.00001 -0.00002 -0.00002 2.05938 A30 2.07375 0.00000 0.00000 0.00001 0.00002 2.07377 A31 2.13716 -0.00000 -0.00002 -0.00003 -0.00005 2.13711 A32 2.07088 0.00000 0.00002 0.00002 0.00004 2.07092 A33 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A34 2.08974 0.00000 0.00000 0.00001 0.00001 2.08975 A35 2.12868 -0.00000 -0.00000 -0.00001 -0.00001 2.12867 A36 2.07768 0.00000 0.00001 0.00000 0.00001 2.07769 A37 2.06188 -0.00000 -0.00001 -0.00002 -0.00002 2.06186 A38 2.14241 0.00000 0.00000 0.00001 0.00001 2.14243 A39 2.07298 -0.00000 -0.00001 -0.00001 -0.00002 2.07295 A40 2.04661 -0.00000 -0.00001 -0.00001 -0.00003 2.04659 A41 2.08578 0.00000 0.00000 -0.00000 0.00000 2.08578 A42 2.15018 0.00000 0.00001 0.00002 0.00003 2.15021 A43 2.23001 0.00000 0.00001 -0.00001 0.00000 2.23001 A44 2.04144 0.00000 -0.00001 -0.00000 -0.00001 2.04143 A45 2.01173 -0.00000 -0.00000 0.00001 0.00001 2.01174 A46 1.96694 0.00000 -0.00000 -0.00000 -0.00000 1.96694 A47 2.19070 -0.00000 0.00000 -0.00002 -0.00002 2.19068 A48 2.12425 0.00000 -0.00000 0.00002 0.00002 2.12427 A49 1.95054 0.00000 0.00000 0.00001 0.00002 1.95056 A50 2.09834 -0.00000 0.00001 -0.00001 0.00001 2.09835 A51 2.23428 -0.00000 -0.00001 -0.00001 -0.00002 2.23426 A52 1.99533 -0.00000 0.00000 -0.00001 -0.00001 1.99532 A53 2.10002 -0.00000 0.00001 0.00000 0.00001 2.10004 A54 2.18779 0.00000 -0.00001 0.00001 -0.00001 2.18778 A55 2.12249 -0.00000 -0.00001 -0.00000 -0.00001 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00001 0.00000 0.00001 2.08049 A58 2.10494 -0.00000 -0.00000 -0.00000 -0.00001 2.10493 A59 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10955 A60 2.06868 0.00000 0.00001 -0.00000 0.00001 2.06869 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09711 0.00000 0.00000 0.00000 0.00001 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00001 2.09241 A66 2.09365 -0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00001 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09749 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00001 0.00001 0.00001 3.14132 D1 -0.00668 -0.00000 0.00014 -0.00020 -0.00006 -0.00675 D2 3.08071 -0.00000 0.00006 -0.00012 -0.00006 3.08065 D3 0.00170 0.00000 -0.00015 0.00019 0.00004 0.00174 D4 3.13667 0.00000 -0.00008 0.00007 -0.00002 3.13665 D5 -2.88381 -0.00000 -0.00005 -0.00021 -0.00026 -2.88406 D6 -0.78128 -0.00000 -0.00006 -0.00020 -0.00027 -0.78155 D7 1.29830 0.00000 -0.00002 -0.00016 -0.00018 1.29812 D8 0.00214 -0.00000 0.00012 -0.00015 -0.00003 0.00211 D9 3.13611 -0.00000 0.00000 -0.00000 0.00000 3.13611 D10 -0.00445 0.00000 -0.00009 0.00012 0.00002 -0.00443 D11 3.13902 0.00000 -0.00003 0.00004 0.00001 3.13903 D12 -0.00377 -0.00000 0.00003 -0.00004 -0.00001 -0.00377 D13 -3.11433 -0.00000 0.00002 -0.00005 -0.00003 -3.11436 D14 0.00099 0.00000 -0.00010 0.00012 0.00002 0.00101 D15 -3.13312 -0.00000 0.00002 -0.00002 -0.00001 -3.13313 D16 0.00546 -0.00000 0.00004 -0.00005 -0.00001 0.00545 D17 -3.13792 0.00000 -0.00002 0.00002 0.00001 -3.13792 D18 3.11278 -0.00000 0.00005 -0.00004 0.00001 3.11279 D19 -0.03060 0.00000 -0.00000 0.00003 0.00003 -0.03057 D20 1.78167 0.00000 -0.00001 0.00001 -0.00001 1.78167 D21 -0.33472 -0.00000 -0.00001 -0.00001 -0.00002 -0.33474 D22 -2.41185 0.00000 -0.00001 -0.00000 -0.00001 -2.41186 D23 -1.32226 0.00000 -0.00003 -0.00000 -0.00003 -1.32229 D24 2.84453 -0.00000 -0.00002 -0.00003 -0.00005 2.84448 D25 0.76739 0.00000 -0.00002 -0.00001 -0.00003 0.76736 D26 0.00998 0.00000 -0.00008 0.00015 0.00007 0.01005 D27 -3.07975 0.00000 -0.00001 0.00008 0.00007 -3.07969 D28 -0.00881 -0.00000 -0.00004 -0.00000 -0.00004 -0.00886 D29 -3.14097 -0.00000 0.00002 -0.00006 -0.00004 -3.14101 D30 1.14110 0.00000 0.00003 -0.00006 -0.00003 1.14107 D31 -0.97577 0.00000 0.00005 -0.00005 -0.00000 -0.97577 D32 -3.02476 -0.00000 0.00003 -0.00013 -0.00010 -3.02486 D33 -3.05047 -0.00000 0.00003 -0.00005 -0.00003 -3.05050 D34 1.11584 0.00000 0.00005 -0.00004 0.00000 1.11585 D35 -0.93315 -0.00000 0.00002 -0.00012 -0.00010 -0.93324 D36 -0.96189 0.00000 0.00003 -0.00006 -0.00003 -0.96193 D37 -3.07876 0.00000 0.00004 -0.00005 -0.00001 -3.07877 D38 1.15543 -0.00000 0.00002 -0.00012 -0.00010 1.15533 D39 -0.04201 0.00000 0.00001 -0.00001 -0.00000 -0.04201 D40 -3.12964 0.00000 0.00002 -0.00002 -0.00001 -3.12965 D41 2.00261 0.00000 -0.00001 -0.00004 -0.00005 2.00256 D42 -1.08503 -0.00000 -0.00000 -0.00005 -0.00005 -1.08508 D43 -2.18270 -0.00000 -0.00002 -0.00000 -0.00002 -2.18272 D44 1.01286 -0.00000 -0.00002 -0.00001 -0.00003 1.01283 D45 0.11090 0.00000 0.00019 0.00011 0.00030 0.11120 D46 -3.02643 -0.00000 0.00012 0.00007 0.00019 -3.02623 D47 -1.93333 0.00000 0.00021 0.00017 0.00039 -1.93295 D48 1.21253 0.00000 0.00014 0.00014 0.00027 1.21280 D49 2.25085 0.00000 0.00021 0.00012 0.00033 2.25118 D50 -0.88648 0.00000 0.00014 0.00008 0.00022 -0.88626 D51 -3.11134 -0.00000 -0.00000 -0.00002 -0.00002 -3.11136 D52 -0.02733 0.00000 0.00002 0.00004 0.00006 -0.02726 D53 -0.02155 -0.00000 -0.00001 -0.00001 -0.00002 -0.02156 D54 3.06247 0.00000 0.00002 0.00005 0.00007 3.06253 D55 0.05305 -0.00000 -0.00003 -0.00002 -0.00005 0.05299 D56 -3.12639 0.00000 0.00000 0.00005 0.00005 -3.12634 D57 -3.03557 -0.00000 -0.00003 -0.00003 -0.00006 -3.03562 D58 0.06818 0.00000 0.00001 0.00004 0.00005 0.06823 D59 3.13909 -0.00000 -0.00001 0.00000 -0.00001 3.13909 D60 -0.05240 -0.00000 0.00000 -0.00002 -0.00001 -0.05242 D61 0.05287 -0.00000 -0.00003 -0.00005 -0.00008 0.05279 D62 -3.13863 -0.00000 -0.00002 -0.00007 -0.00009 -3.13872 D63 -3.10968 0.00000 0.00001 0.00000 0.00001 -3.10967 D64 0.08335 0.00000 -0.00001 -0.00000 -0.00001 0.08334 D65 0.08254 0.00000 -0.00000 0.00002 0.00002 0.08256 D66 -3.00761 0.00000 -0.00002 0.00002 -0.00000 -3.00761 D67 -0.03636 0.00000 0.00000 0.00000 0.00000 -0.03636 D68 3.05129 0.00000 0.00002 0.00000 0.00003 3.05132 D69 3.06421 0.00000 0.00003 0.00004 0.00006 3.06428 D70 -0.03873 -0.00000 -0.00001 -0.00003 -0.00004 -0.03877 D71 0.07810 -0.00000 -0.00003 -0.00017 -0.00020 0.07790 D72 -3.12228 -0.00000 -0.00011 -0.00008 -0.00019 -3.12247 D73 -3.06770 -0.00000 0.00004 -0.00013 -0.00009 -3.06779 D74 0.01510 -0.00000 -0.00004 -0.00004 -0.00008 0.01502 D75 0.00362 -0.00000 0.00015 -0.00015 -0.00001 0.00362 D76 3.13523 -0.00000 0.00008 -0.00009 -0.00001 3.13522 D77 -3.13070 -0.00000 0.00007 -0.00002 0.00005 -3.13065 D78 0.00091 0.00000 0.00001 0.00005 0.00005 0.00096 D79 -3.08489 0.00000 0.00051 0.00004 0.00056 -3.08434 D80 0.05704 0.00000 0.00050 0.00003 0.00053 0.05757 D81 0.06724 -0.00000 0.00058 -0.00002 0.00056 0.06780 D82 -3.07401 -0.00000 0.00056 -0.00003 0.00053 -3.07348 D83 -3.13886 -0.00000 -0.00000 -0.00001 -0.00001 -3.13887 D84 0.00760 -0.00000 0.00004 -0.00001 0.00002 0.00762 D85 0.00240 -0.00000 0.00001 0.00000 0.00001 0.00241 D86 -3.13433 -0.00000 0.00005 0.00000 0.00005 -3.13428 D87 3.13909 0.00000 0.00000 0.00001 0.00001 3.13911 D88 -0.00123 0.00000 0.00001 0.00001 0.00002 -0.00122 D89 -0.00217 -0.00000 -0.00001 -0.00000 -0.00001 -0.00218 D90 3.14069 0.00000 -0.00001 -0.00000 -0.00001 3.14068 D91 -0.00081 -0.00000 -0.00000 -0.00000 -0.00001 -0.00082 D92 -3.14089 0.00000 0.00001 -0.00000 0.00001 -3.14089 D93 3.13603 0.00000 -0.00004 -0.00000 -0.00004 3.13599 D94 -0.00405 0.00000 -0.00003 0.00000 -0.00003 -0.00408 D95 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D97 3.13905 0.00000 -0.00001 0.00000 -0.00001 3.13904 D98 -0.00212 0.00000 -0.00001 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00001 -0.00001 -0.00001 -3.14077 D102 0.00015 -0.00000 -0.00001 -0.00001 -0.00001 0.00014 D103 0.00036 0.00000 0.00001 0.00000 0.00001 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00001 0.00000 0.00001 -3.14054 D106 -0.00024 -0.00000 0.00001 0.00000 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003198 0.000006 NO RMS Displacement 0.000568 0.000004 NO Predicted change in Energy=-5.408397D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190675 5.354076 7.722173 2 9 0 -0.345378 7.429301 1.437484 3 9 0 2.935983 10.161236 4.811773 4 8 0 2.706438 5.928516 5.037286 5 1 0 1.760105 5.737473 4.981016 6 7 0 5.192325 6.072539 1.649912 7 7 0 4.919193 8.139501 2.529850 8 7 0 4.746637 7.191378 3.478735 9 7 0 1.871537 7.726630 8.747162 10 7 0 -0.085743 9.145904 15.956768 11 6 0 5.184222 7.417943 1.455665 12 6 0 4.908932 5.969354 2.936015 13 6 0 4.399715 7.547473 4.832186 14 6 0 2.895072 7.320906 5.129527 15 6 0 2.003464 8.103121 4.110050 16 6 0 1.188368 7.401983 3.215435 17 6 0 0.434201 8.117182 2.296510 18 6 0 0.418541 9.513346 2.279997 19 6 0 1.253238 10.205548 3.142220 20 6 0 2.035891 9.495634 4.013759 21 6 0 2.542082 7.843292 6.467405 22 6 0 2.191960 7.121790 7.591968 23 6 0 1.765803 5.502200 9.344270 24 6 0 1.638504 6.848889 9.728959 25 6 0 1.271297 7.318936 11.073891 26 6 0 1.087376 6.426655 12.139219 27 6 0 0.738326 6.892137 13.397396 28 6 0 0.568626 8.267619 13.606784 29 6 0 0.752336 9.169345 12.548427 30 6 0 1.100782 8.693378 11.295217 31 6 0 0.207870 8.751843 14.902921 32 1 0 5.385413 7.880576 0.498672 33 1 0 4.813439 5.058749 3.509279 34 1 0 1.162980 6.319392 3.178130 35 1 0 -0.290372 10.011738 1.618491 36 1 0 2.552060 8.921133 6.593174 37 1 0 1.619245 4.619151 9.951652 38 1 0 1.218864 5.359270 12.000006 39 1 0 0.598105 6.196948 14.217665 40 1 0 0.620904 10.233158 12.713376 41 1 0 1.244066 9.382779 10.470928 42 1 0 4.654833 8.595494 4.973041 43 1 0 4.977085 6.932485 5.526604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087697 0.000000 3 F 5.668748 5.442116 0.000000 4 O 2.793674 4.952223 4.244934 0.000000 5 H 2.801129 4.455554 4.580503 0.967062 0.000000 6 N 6.811640 5.705443 5.639670 4.204126 4.794648 7 N 6.493352 5.423408 3.636991 4.008986 4.664524 8 N 5.283502 5.491077 3.724986 2.861174 3.645554 9 N 2.604124 7.644247 4.748435 4.206359 4.260636 10 N 9.347116 14.622713 11.591921 11.721047 11.640089 11 C 7.244998 5.529642 4.883001 4.602805 5.193906 12 C 5.538484 5.655512 4.998287 3.044337 3.761770 13 C 4.247691 5.835569 2.995777 2.351654 3.204027 14 C 3.329626 4.913598 2.858342 1.408134 1.953833 15 C 4.543097 3.621284 2.365977 2.466343 2.532607 16 C 5.050667 2.348240 3.635372 2.791914 2.492941 17 C 6.337016 1.348647 4.094340 4.179135 3.824606 18 C 7.075116 2.374162 3.628659 5.068346 4.832444 19 C 6.737325 3.628945 2.370866 4.898579 4.858166 20 C 5.561367 4.071531 1.374779 3.771150 3.890427 21 C 2.809649 5.814543 2.875611 2.395542 2.693568 22 C 1.772503 6.664107 4.185843 2.866181 2.986620 23 C 1.683346 8.407620 6.604503 4.429068 4.369596 24 C 2.562528 8.545246 6.069086 4.898915 4.877806 25 C 3.992486 9.771702 7.075589 6.358734 6.313722 26 C 4.677391 10.843672 8.429466 7.301161 7.222701 27 C 6.056658 12.020918 9.446144 8.642539 8.556444 28 C 6.763759 12.232337 9.302816 9.136627 9.067808 29 C 6.318055 11.299813 8.099874 8.410632 8.370128 30 C 5.010534 10.043116 6.896203 7.027396 7.002943 31 C 8.187764 13.541537 10.547998 10.561476 10.485231 32 H 8.292679 5.824687 5.459300 5.620183 6.150379 33 H 4.971376 6.043611 5.590769 2.744221 3.456808 34 H 4.757764 2.556735 4.535647 2.447756 1.986350 35 H 8.068727 2.589357 4.541890 6.110788 5.812088 36 H 3.758874 6.099332 2.204232 3.376445 3.655398 37 H 2.416035 9.178658 7.672474 5.200714 5.096833 38 H 4.386833 10.876524 8.813516 7.142576 7.049979 39 H 6.740781 12.874078 10.471487 9.423189 9.320786 40 H 7.154141 11.659376 8.234081 9.044432 9.016560 41 H 4.968116 9.377928 5.957736 6.602646 6.610120 42 H 4.912901 6.233962 2.330666 3.303505 4.067899 43 H 3.882780 6.730256 3.886118 2.530459 3.474864 6 7 8 9 10 6 N 0.000000 7 N 2.263012 0.000000 8 N 2.189755 1.352440 0.000000 9 N 8.008408 6.936399 6.025697 0.000000 10 N 15.556017 14.364690 13.523068 7.604189 0.000000 11 C 1.359378 1.320894 2.082216 8.014681 15.525475 12 C 1.320991 2.207852 1.346932 6.788463 14.303051 13 C 3.595904 2.433331 1.441870 4.663777 12.100853 14 C 4.352414 3.394920 2.483986 3.781471 11.377391 15 C 4.510473 3.316599 2.958857 4.654242 12.074639 16 C 4.499994 3.864325 3.574208 5.583200 12.923087 17 C 5.219041 4.491113 4.566385 6.620376 13.708802 18 C 5.918207 4.712297 5.055782 6.864967 13.690996 19 C 5.901284 4.252384 4.626263 6.159765 12.927813 20 C 5.221918 3.514898 3.597776 5.055838 12.135036 21 C 5.776468 4.608984 3.770571 2.379188 9.932284 22 C 6.738779 5.839398 4.842510 1.342750 8.902519 23 C 8.442125 7.958362 6.792878 2.305603 7.773669 24 C 8.860212 8.015969 6.988783 1.337407 6.858200 25 C 10.282963 9.326366 8.353482 2.437246 5.387193 26 C 11.269497 10.486020 9.432867 3.716301 4.831584 27 C 12.590203 11.710641 10.702147 4.858521 3.508410 28 C 13.006297 11.901358 11.008700 5.060254 2.592683 29 C 12.168867 10.899319 10.105747 4.217066 3.509945 30 C 10.800066 9.576988 8.754751 2.832181 4.831426 31 C 14.410611 13.253845 12.391429 6.458500 1.162792 32 H 2.152123 2.100021 3.124708 8.967085 16.446499 33 H 2.151411 3.234423 2.133893 6.573263 13.987379 34 H 4.316481 4.224002 3.700449 5.787615 13.146941 35 H 6.751166 5.610295 6.065179 7.791888 14.365852 36 H 6.286598 4.767060 4.184251 2.555311 9.730643 37 H 9.154131 8.852438 7.635155 3.342285 7.711024 38 H 11.109527 10.540682 9.402865 4.075705 5.629969 39 H 13.381731 12.611515 11.555251 5.821336 3.491198 40 H 12.673155 11.250017 10.561851 4.855679 3.493002 41 H 10.215516 8.838157 8.121639 2.471421 5.649684 42 H 4.206826 2.499399 2.052541 4.769240 11.975736 43 H 3.976754 3.231218 2.076993 4.543907 11.803380 11 12 13 14 15 11 C 0.000000 12 C 2.089409 0.000000 13 C 3.468879 2.518974 0.000000 14 C 4.329768 3.270141 1.550385 0.000000 15 C 4.199101 3.791182 2.563638 1.564020 0.000000 16 C 4.366222 3.996636 3.598305 2.565767 1.398682 17 C 4.874285 5.004533 4.741257 3.836134 2.398272 18 C 5.270860 5.757939 5.121335 4.365755 2.801751 19 C 5.105668 5.599282 4.452153 3.868613 2.433050 20 C 4.557701 4.674457 3.170617 2.590863 1.396215 21 C 5.681493 4.645895 2.492439 1.478989 2.432024 22 C 6.833415 5.512527 3.559745 2.568585 3.622471 23 C 8.808277 7.152847 5.610662 4.727261 5.849644 24 C 9.019054 7.590348 5.664865 4.791298 5.768747 25 C 10.384174 9.015475 6.985564 6.162152 7.045999 26 C 11.484996 9.975590 8.100652 7.294055 8.253322 27 C 12.753330 11.299823 9.337990 8.555295 9.451025 28 C 13.025951 11.746728 9.601533 8.841522 9.605925 29 C 12.073044 10.950603 8.687590 7.940285 8.596997 30 C 10.729306 9.581158 7.346212 6.566498 7.265664 31 C 14.400419 13.154812 10.974597 10.236595 10.960433 32 H 1.081824 3.133758 4.456669 5.287707 4.952691 33 H 3.149699 1.080255 2.848683 3.379746 4.186296 34 H 4.510442 3.770054 3.836735 2.794838 2.180957 35 H 6.060154 6.716361 6.196559 5.451146 3.887463 36 H 5.965053 5.257629 2.898594 2.195597 2.671331 37 H 9.629336 7.865384 6.520354 5.672751 6.812488 38 H 11.451871 9.805343 8.141480 7.339018 8.390217 39 H 13.615871 12.079349 10.215839 9.441059 10.381350 40 H 12.469377 11.496261 9.143603 8.436103 8.970271 41 H 10.032965 9.047521 6.717283 5.958835 6.532610 42 H 3.746841 3.333265 1.087784 2.178492 2.831421 43 H 4.105012 2.764673 1.092605 2.154837 3.495632 16 17 18 19 20 16 C 0.000000 17 C 1.387335 0.000000 18 C 2.434242 1.396350 0.000000 19 C 2.805271 2.397357 1.385384 0.000000 20 C 2.395619 2.722955 2.371089 1.369710 0.000000 21 C 3.550014 4.681296 4.983261 4.277643 3.001140 22 C 4.498861 5.667662 6.089466 5.494636 4.296868 23 C 6.442455 7.634278 8.234583 7.800617 6.665944 24 C 6.552445 7.635457 8.004666 7.402751 6.310839 25 C 7.859332 8.853267 9.103581 8.440631 7.427522 26 C 8.977494 10.008168 10.352742 9.759792 8.737357 27 C 10.204647 11.172417 11.426704 10.789461 9.824181 28 C 10.445744 11.312073 11.396073 10.664491 9.781975 29 C 9.508861 10.310676 10.279611 9.476357 8.636813 30 C 8.182802 9.041740 9.078105 8.293447 7.384963 31 C 11.805967 12.624406 12.647628 11.896224 11.066560 32 H 5.022453 5.272827 5.523484 5.428509 5.116986 33 H 4.326456 5.477457 6.377279 6.268915 5.258823 34 H 1.083531 2.130826 3.400320 3.887370 3.398347 35 H 3.398194 2.138705 1.090203 2.177623 3.378634 36 H 3.946720 4.857261 4.848310 3.904580 2.692557 37 H 7.301126 8.499515 9.178732 8.815337 7.694950 38 H 9.018997 10.118281 10.600728 10.096929 9.030902 39 H 11.083754 12.075930 12.391071 11.796760 10.819808 40 H 9.927158 10.631242 10.460137 9.592061 8.844742 41 H 7.521226 8.311361 8.233462 7.374754 6.506517 42 H 4.065714 5.020591 5.103050 4.185097 2.930757 43 H 4.462769 5.698667 6.162924 5.501388 4.184383 21 22 23 24 25 21 C 0.000000 22 C 1.381229 0.000000 23 C 3.789416 2.423890 0.000000 24 C 3.527467 2.224302 1.406329 0.000000 25 C 4.807240 3.606976 2.556689 1.471267 0.000000 26 C 6.024326 4.730836 3.021030 2.508262 1.401755 27 C 7.223781 5.989056 4.406299 3.777516 2.421754 28 C 7.419254 6.334521 5.220135 4.265556 2.794512 29 C 6.476144 5.552611 4.974102 3.757554 2.422311 30 C 5.109576 4.168287 3.798956 2.478800 1.402552 31 C 8.799543 7.748789 6.624647 5.695422 4.224402 32 H 6.611482 7.815929 9.849002 10.015084 11.361190 33 H 4.654379 5.272251 6.597867 7.208968 8.653240 34 H 3.878597 4.602674 6.249198 6.589374 7.959513 35 H 6.019710 7.084927 9.178858 8.916494 9.954625 36 H 1.085200 2.089234 4.458232 3.868065 4.927901 37 H 4.835979 3.487021 1.081743 2.240914 2.944372 38 H 6.207331 4.846049 2.715237 2.748221 2.168117 39 H 8.158188 6.877177 5.059266 4.653594 3.405196 40 H 6.958056 6.194970 5.919767 4.625531 3.406407 41 H 4.481414 3.781401 4.074367 2.669588 2.150291 42 H 2.694931 3.885399 6.084620 5.896408 7.092128 43 H 2.764764 3.472534 5.189665 5.367765 6.682410 26 27 28 29 30 26 C 0.000000 27 C 1.386189 0.000000 28 C 2.410809 1.401640 0.000000 29 C 2.793216 2.430355 1.402491 0.000000 30 C 2.418792 2.791953 2.409939 1.385097 0.000000 31 C 3.717268 2.450815 1.429891 2.452427 3.717020 32 H 12.493572 13.745891 13.970464 12.973932 11.644058 33 H 9.498977 10.850932 11.413803 10.728268 9.360298 34 H 8.962050 10.244109 10.625708 9.802720 8.457350 35 H 11.199854 12.228358 12.144917 11.011828 9.864705 36 H 6.255105 7.328295 7.317911 6.226207 4.926184 37 H 2.887109 4.220857 5.270210 5.310276 4.321261 38 H 1.084426 2.129154 3.385711 3.877510 3.409831 39 H 2.147578 1.084338 2.159102 3.412519 3.876280 40 H 3.877721 3.412345 2.159689 1.084519 2.147645 41 H 3.398002 3.875989 3.396085 2.145542 1.084092 42 H 8.293655 9.445116 9.557516 8.540800 7.253328 43 H 7.688458 8.939692 9.300883 8.494589 7.169615 31 32 33 34 35 31 C 0.000000 32 H 15.331290 0.000000 33 H 12.832197 4.165767 0.000000 34 H 12.012484 5.238867 3.876174 0.000000 35 H 13.353339 6.165256 7.359080 4.263581 0.000000 36 H 8.635728 6.801000 5.435278 4.512330 5.832350 37 H 6.601983 10.685493 7.204186 6.998543 10.107829 38 H 4.578054 12.489908 9.225168 8.874145 11.476023 39 H 2.673826 14.627498 11.564344 11.054655 13.193983 40 H 2.675631 13.320442 11.360777 10.321449 11.134447 41 H 4.595035 10.901985 8.938804 7.910488 9.006427 42 H 10.881289 4.589644 3.830968 4.538214 6.141157 43 H 10.675711 5.132807 2.758127 4.520908 7.245775 36 37 38 39 40 36 H 0.000000 37 H 5.536838 0.000000 38 H 6.610455 2.214460 0.000000 39 H 8.328985 4.661656 2.450522 0.000000 40 H 6.550393 6.335683 4.961979 4.307481 0.000000 41 H 4.118367 4.806512 4.304340 4.960325 2.477912 42 H 2.674421 7.057809 8.465062 10.376567 8.880727 43 H 3.312558 6.017280 7.648802 9.759663 9.028868 41 42 43 41 H 0.000000 42 H 6.517662 0.000000 43 H 6.662261 1.782099 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148810 0.0583620 0.0551976 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051549749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000702 0.000409 -0.000261 Rot= 1.000000 -0.000007 0.000002 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2822 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3178 2988. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002043 0.000001579 0.000000991 2 9 -0.000001913 -0.000000144 -0.000001884 3 9 -0.000002128 -0.000003795 -0.000003705 4 8 0.000004605 -0.000000773 -0.000001702 5 1 -0.000005253 0.000001031 0.000001770 6 7 -0.000000711 0.000000961 -0.000004378 7 7 -0.000001387 -0.000002200 -0.000002655 8 7 0.000001807 -0.000002234 -0.000002825 9 7 0.000001020 0.000000210 0.000001049 10 7 0.000003262 -0.000000747 -0.000001971 11 6 -0.000001658 0.000002116 -0.000001174 12 6 -0.000003213 0.000001144 0.000005808 13 6 -0.000001598 -0.000001872 0.000003442 14 6 -0.000015042 0.000006401 -0.000001343 15 6 0.000007838 -0.000007340 0.000002422 16 6 0.000000922 0.000001905 -0.000001311 17 6 -0.000002039 0.000008961 0.000003315 18 6 -0.000000563 -0.000006805 -0.000001858 19 6 -0.000003042 0.000000156 -0.000001435 20 6 0.000004214 0.000004465 0.000007288 21 6 0.000003642 -0.000003273 -0.000003371 22 6 0.000003143 -0.000001245 0.000000351 23 6 0.000003139 -0.000002803 -0.000004591 24 6 -0.000002471 0.000003526 0.000006339 25 6 0.000001780 0.000002652 -0.000002550 26 6 0.000000933 0.000000949 -0.000001041 27 6 0.000001061 0.000003912 0.000000314 28 6 0.000002923 -0.000002563 -0.000003305 29 6 0.000001186 -0.000001150 0.000003133 30 6 0.000002499 -0.000003587 -0.000001767 31 6 0.000000679 0.000002692 0.000006395 32 1 -0.000000995 -0.000000907 -0.000002121 33 1 -0.000001774 -0.000001381 -0.000000239 34 1 -0.000002364 -0.000000295 -0.000000114 35 1 -0.000001537 0.000001561 0.000000466 36 1 -0.000001976 0.000000838 0.000001129 37 1 -0.000000778 -0.000001007 0.000000337 38 1 0.000000848 -0.000001157 -0.000000124 39 1 0.000001360 -0.000000244 0.000001064 40 1 0.000002017 0.000000502 0.000000883 41 1 0.000001391 0.000000720 -0.000000124 42 1 0.000000591 0.000000980 -0.000000694 43 1 0.000001626 -0.000001738 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015042 RMS 0.000003085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007024 RMS 0.000001506 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.70D-09 DEPred=-5.41D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.46D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00289 0.00433 0.00780 0.01140 Eigenvalues --- 0.01180 0.01519 0.01537 0.01711 0.01785 Eigenvalues --- 0.01808 0.01867 0.02020 0.02063 0.02064 Eigenvalues --- 0.02081 0.02127 0.02132 0.02141 0.02169 Eigenvalues --- 0.02171 0.02191 0.02200 0.02206 0.02264 Eigenvalues --- 0.02292 0.02313 0.02401 0.02453 0.02497 Eigenvalues --- 0.02516 0.02588 0.03803 0.04565 0.04732 Eigenvalues --- 0.05501 0.06251 0.06582 0.07181 0.07445 Eigenvalues --- 0.08085 0.08458 0.09455 0.11892 0.12983 Eigenvalues --- 0.15588 0.15848 0.15910 0.15981 0.16000 Eigenvalues --- 0.16004 0.16005 0.16011 0.16080 0.16108 Eigenvalues --- 0.16516 0.17947 0.19762 0.21613 0.22050 Eigenvalues --- 0.22341 0.22998 0.23610 0.23640 0.23852 Eigenvalues --- 0.23872 0.24007 0.24398 0.24860 0.25014 Eigenvalues --- 0.25038 0.25071 0.25316 0.25849 0.26710 Eigenvalues --- 0.27451 0.28269 0.31686 0.32570 0.34317 Eigenvalues --- 0.34435 0.34733 0.34966 0.35213 0.35317 Eigenvalues --- 0.35359 0.35411 0.35444 0.35526 0.35743 Eigenvalues --- 0.35829 0.35884 0.36449 0.37214 0.39089 Eigenvalues --- 0.39875 0.41150 0.41309 0.41697 0.42373 Eigenvalues --- 0.43085 0.44462 0.45253 0.45505 0.46379 Eigenvalues --- 0.46525 0.46634 0.46945 0.47469 0.48910 Eigenvalues --- 0.49335 0.50196 0.51491 0.52092 0.53107 Eigenvalues --- 0.53722 0.54335 0.55431 0.56651 0.58437 Eigenvalues --- 0.59913 0.64913 1.27017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.59356085D-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: 1.43571 -0.20466 -0.23106 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024109 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34955 -0.00000 0.00003 -0.00001 0.00001 3.34956 R2 3.18106 -0.00000 -0.00001 0.00000 -0.00001 3.18105 R3 2.54857 0.00000 -0.00000 0.00001 0.00000 2.54858 R4 2.59796 -0.00001 0.00002 -0.00002 0.00001 2.59796 R5 1.82748 0.00000 -0.00000 0.00001 0.00000 1.82748 R6 2.66099 -0.00000 0.00003 -0.00001 0.00002 2.66101 R7 2.56885 0.00000 0.00001 -0.00000 0.00001 2.56886 R8 2.49631 0.00000 -0.00000 0.00001 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00001 2.55575 R10 2.49613 -0.00000 -0.00001 0.00000 -0.00000 2.49612 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00001 2.72475 R13 2.53743 0.00000 -0.00001 0.00001 -0.00000 2.53743 R14 2.52733 -0.00000 0.00000 0.00000 0.00000 2.52734 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92980 0.00000 -0.00000 0.00001 0.00001 2.92981 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95557 -0.00001 -0.00004 -0.00000 -0.00004 2.95552 R22 2.79488 -0.00000 0.00001 -0.00001 0.00000 2.79489 R23 2.64313 0.00000 -0.00001 0.00000 -0.00000 2.64312 R24 2.63846 0.00000 0.00001 -0.00000 0.00001 2.63847 R25 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63872 -0.00001 0.00000 -0.00001 -0.00001 2.63871 R28 2.61800 0.00000 0.00001 -0.00000 0.00001 2.61800 R29 2.06018 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00001 0.00001 -0.00000 2.58837 R31 2.61014 -0.00000 -0.00000 0.00000 -0.00000 2.61014 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65758 0.00000 0.00000 0.00001 0.00001 2.65758 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78029 -0.00000 -0.00000 -0.00000 -0.00001 2.78029 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64872 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70210 0.00000 -0.00000 0.00001 0.00000 2.70211 R44 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 -0.00001 -0.00002 1.90734 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 0.00001 0.00000 0.00001 1.78566 A5 1.91555 0.00000 -0.00001 0.00000 -0.00000 1.91554 A6 2.11314 0.00000 -0.00000 0.00001 0.00000 2.11315 A7 2.25400 -0.00000 0.00001 -0.00001 0.00000 2.25400 A8 1.95791 0.00000 0.00000 0.00000 0.00001 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00001 -0.00001 2.01046 A10 2.15142 0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12128 0.00000 0.00001 0.00001 0.00001 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00001 -0.00000 0.00001 2.21614 A14 2.14160 0.00000 -0.00002 0.00001 -0.00001 2.14159 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87870 -0.00000 -0.00001 -0.00001 -0.00001 1.87869 A17 1.90756 -0.00000 0.00001 -0.00000 0.00001 1.90756 A18 1.92151 0.00000 0.00001 -0.00001 0.00000 1.92151 A19 1.88462 0.00000 -0.00000 0.00001 0.00001 1.88463 A20 1.91352 -0.00000 -0.00001 0.00000 -0.00001 1.91352 A21 1.83584 0.00000 -0.00002 0.00001 -0.00002 1.83582 A22 1.95570 -0.00000 -0.00001 0.00000 -0.00000 1.95570 A23 1.95685 -0.00000 -0.00001 -0.00001 -0.00001 1.95684 A24 1.93388 -0.00000 0.00001 -0.00001 -0.00000 1.93388 A25 1.93211 -0.00000 -0.00001 -0.00002 -0.00003 1.93207 A26 1.85140 0.00000 0.00003 0.00003 0.00006 1.85146 A27 2.09258 0.00000 0.00002 -0.00000 0.00001 2.09260 A28 2.13001 -0.00000 -0.00000 0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 -0.00001 0.00000 -0.00001 2.05937 A30 2.07377 0.00000 0.00001 0.00000 0.00001 2.07378 A31 2.13711 0.00000 -0.00003 0.00001 -0.00002 2.13709 A32 2.07092 -0.00000 0.00003 -0.00001 0.00001 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 0.00000 -0.00001 0.00000 -0.00000 2.12867 A36 2.07769 -0.00000 0.00001 -0.00001 -0.00000 2.07769 A37 2.06186 0.00000 -0.00002 0.00001 -0.00001 2.06185 A38 2.14243 0.00000 0.00001 -0.00000 0.00001 2.14243 A39 2.07295 0.00000 -0.00002 0.00002 -0.00000 2.07295 A40 2.04659 -0.00000 -0.00002 0.00001 -0.00001 2.04657 A41 2.08578 0.00000 -0.00000 0.00000 0.00000 2.08578 A42 2.15021 -0.00000 0.00002 -0.00001 0.00001 2.15022 A43 2.23001 0.00000 0.00001 -0.00000 0.00000 2.23001 A44 2.04143 0.00000 -0.00001 0.00001 0.00000 2.04143 A45 2.01174 -0.00000 0.00001 -0.00001 -0.00000 2.01174 A46 1.96694 0.00000 -0.00000 0.00000 -0.00000 1.96693 A47 2.19068 -0.00000 -0.00001 0.00000 -0.00001 2.19068 A48 2.12427 -0.00000 0.00001 -0.00000 0.00001 2.12428 A49 1.95056 0.00000 0.00001 -0.00000 0.00001 1.95056 A50 2.09835 -0.00000 -0.00000 0.00000 -0.00000 2.09835 A51 2.23426 0.00000 -0.00001 0.00000 -0.00001 2.23425 A52 1.99532 -0.00000 -0.00000 -0.00000 -0.00001 1.99531 A53 2.10004 -0.00000 0.00001 -0.00000 0.00000 2.10004 A54 2.18778 0.00000 -0.00000 0.00001 0.00001 2.18779 A55 2.12247 -0.00000 -0.00000 0.00000 -0.00000 2.12247 A56 2.08022 0.00000 -0.00000 0.00000 0.00000 2.08022 A57 2.08049 -0.00000 0.00001 -0.00000 0.00000 2.08049 A58 2.10493 -0.00000 -0.00000 0.00000 -0.00000 2.10493 A59 2.10955 -0.00000 0.00000 -0.00000 0.00000 2.10955 A60 2.06869 0.00000 0.00000 -0.00000 0.00000 2.06869 A61 2.08934 0.00000 -0.00000 0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09241 0.00000 -0.00000 0.00000 -0.00000 2.09241 A66 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 -0.00000 0.00000 -0.00000 2.08838 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07959 0.00000 -0.00000 0.00000 0.00000 2.07959 A72 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00675 -0.00000 0.00001 -0.00002 -0.00000 -0.00675 D2 3.08065 0.00000 -0.00001 0.00002 0.00001 3.08065 D3 0.00174 0.00000 -0.00002 0.00002 -0.00000 0.00174 D4 3.13665 -0.00000 -0.00000 -0.00002 -0.00002 3.13662 D5 -2.88406 -0.00000 -0.00017 -0.00001 -0.00018 -2.88424 D6 -0.78155 -0.00000 -0.00017 -0.00002 -0.00019 -0.78174 D7 1.29812 0.00000 -0.00014 0.00002 -0.00012 1.29800 D8 0.00211 0.00000 0.00003 -0.00002 0.00001 0.00212 D9 3.13611 -0.00000 0.00000 -0.00000 0.00000 3.13611 D10 -0.00443 -0.00000 -0.00002 0.00001 -0.00001 -0.00444 D11 3.13903 -0.00000 -0.00001 0.00000 -0.00000 3.13902 D12 -0.00377 -0.00000 0.00001 -0.00001 -0.00001 -0.00378 D13 -3.11436 0.00000 -0.00001 0.00001 -0.00001 -3.11436 D14 0.00101 0.00000 -0.00002 0.00002 -0.00000 0.00101 D15 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13313 D16 0.00545 0.00000 0.00001 0.00000 0.00001 0.00546 D17 -3.13792 0.00000 -0.00000 0.00001 0.00001 -3.13791 D18 3.11279 -0.00000 0.00003 -0.00002 0.00001 3.11280 D19 -0.03057 -0.00000 0.00002 -0.00001 0.00000 -0.03056 D20 1.78167 -0.00000 -0.00000 -0.00003 -0.00003 1.78164 D21 -0.33474 -0.00000 -0.00001 -0.00002 -0.00002 -0.33476 D22 -2.41186 0.00000 0.00000 -0.00001 -0.00001 -2.41187 D23 -1.32229 -0.00000 -0.00003 -0.00000 -0.00003 -1.32232 D24 2.84448 -0.00000 -0.00003 0.00001 -0.00002 2.84446 D25 0.76736 0.00000 -0.00002 0.00001 -0.00001 0.76735 D26 0.01005 -0.00000 0.00000 0.00001 0.00001 0.01006 D27 -3.07969 -0.00000 0.00002 -0.00002 -0.00000 -3.07969 D28 -0.00886 0.00000 -0.00002 0.00001 -0.00001 -0.00887 D29 -3.14101 0.00000 -0.00001 0.00000 -0.00001 -3.14102 D30 1.14107 0.00000 0.00001 0.00008 0.00009 1.14116 D31 -0.97577 0.00000 0.00002 0.00008 0.00010 -0.97567 D32 -3.02486 -0.00000 -0.00002 0.00006 0.00005 -3.02481 D33 -3.05050 0.00000 0.00001 0.00007 0.00008 -3.05042 D34 1.11585 0.00000 0.00002 0.00007 0.00009 1.11594 D35 -0.93324 -0.00000 -0.00002 0.00005 0.00003 -0.93321 D36 -0.96193 0.00000 -0.00000 0.00008 0.00007 -0.96185 D37 -3.07877 0.00000 0.00002 0.00007 0.00009 -3.07868 D38 1.15533 -0.00000 -0.00002 0.00006 0.00003 1.15536 D39 -0.04201 -0.00000 0.00002 -0.00008 -0.00006 -0.04208 D40 -3.12965 -0.00000 0.00002 -0.00008 -0.00006 -3.12971 D41 2.00256 0.00000 -0.00000 -0.00008 -0.00008 2.00247 D42 -1.08508 0.00000 -0.00000 -0.00008 -0.00008 -1.08516 D43 -2.18272 -0.00000 0.00001 -0.00010 -0.00008 -2.18281 D44 1.01283 -0.00000 0.00002 -0.00010 -0.00008 1.01275 D45 0.11120 -0.00000 0.00019 -0.00002 0.00018 0.11138 D46 -3.02623 -0.00000 0.00013 -0.00002 0.00011 -3.02612 D47 -1.93295 0.00000 0.00023 -0.00001 0.00022 -1.93272 D48 1.21280 0.00000 0.00017 -0.00001 0.00016 1.21297 D49 2.25118 0.00000 0.00020 0.00001 0.00021 2.25138 D50 -0.88626 0.00000 0.00014 0.00000 0.00014 -0.88611 D51 -3.11136 -0.00000 -0.00000 -0.00001 -0.00001 -3.11137 D52 -0.02726 0.00000 0.00005 -0.00001 0.00004 -0.02723 D53 -0.02156 -0.00000 -0.00000 -0.00001 -0.00001 -0.02157 D54 3.06253 0.00000 0.00004 -0.00001 0.00004 3.06257 D55 0.05299 0.00000 -0.00004 0.00008 0.00004 0.05303 D56 -3.12634 0.00000 0.00001 -0.00001 0.00000 -3.12633 D57 -3.03562 0.00000 -0.00004 0.00008 0.00004 -3.03558 D58 0.06823 -0.00000 0.00001 -0.00001 0.00000 0.06823 D59 3.13909 -0.00000 -0.00000 -0.00001 -0.00001 3.13908 D60 -0.05242 0.00000 -0.00001 0.00002 0.00001 -0.05240 D61 0.05279 -0.00000 -0.00005 -0.00001 -0.00005 0.05273 D62 -3.13872 -0.00000 -0.00005 0.00002 -0.00003 -3.13875 D63 -3.10967 0.00000 0.00000 0.00001 0.00001 -3.10965 D64 0.08334 0.00000 -0.00001 0.00002 0.00001 0.08336 D65 0.08256 -0.00000 0.00001 -0.00002 -0.00001 0.08255 D66 -3.00761 -0.00000 -0.00000 -0.00001 -0.00001 -3.00762 D67 -0.03636 0.00000 -0.00000 0.00001 0.00000 -0.03635 D68 3.05132 -0.00000 0.00001 -0.00001 0.00001 3.05133 D69 3.06428 -0.00000 0.00004 -0.00008 -0.00004 3.06424 D70 -0.03877 -0.00000 -0.00001 0.00001 -0.00000 -0.03877 D71 0.07790 -0.00000 -0.00006 -0.00006 -0.00012 0.07778 D72 -3.12247 -0.00000 -0.00009 -0.00002 -0.00011 -3.12258 D73 -3.06779 -0.00000 -0.00000 -0.00006 -0.00006 -3.06785 D74 0.01502 -0.00000 -0.00003 -0.00002 -0.00005 0.01497 D75 0.00362 -0.00000 0.00003 -0.00002 0.00001 0.00362 D76 3.13522 -0.00000 0.00002 -0.00001 0.00001 3.13522 D77 -3.13065 0.00000 0.00001 0.00002 0.00003 -3.13061 D78 0.00096 0.00000 -0.00000 0.00003 0.00003 0.00099 D79 -3.08434 -0.00000 0.00012 0.00001 0.00013 -3.08420 D80 0.05757 -0.00000 0.00011 0.00001 0.00012 0.05769 D81 0.06780 -0.00000 0.00014 -0.00000 0.00014 0.06794 D82 -3.07348 -0.00000 0.00013 -0.00000 0.00012 -3.07336 D83 -3.13887 0.00000 -0.00001 0.00000 -0.00001 -3.13888 D84 0.00762 -0.00000 -0.00000 0.00001 0.00000 0.00762 D85 0.00241 0.00000 0.00000 0.00000 0.00001 0.00242 D86 -3.13428 -0.00000 0.00001 0.00001 0.00002 -3.13427 D87 3.13911 -0.00000 0.00001 -0.00000 0.00001 3.13911 D88 -0.00122 -0.00000 0.00001 -0.00000 0.00001 -0.00121 D89 -0.00218 -0.00000 -0.00000 -0.00000 -0.00001 -0.00219 D90 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 -0.00001 -0.00001 -0.00001 3.13598 D94 -0.00408 0.00000 -0.00001 -0.00000 -0.00001 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14099 -0.00000 0.00001 -0.00000 0.00000 3.14099 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00212 -0.00000 0.00000 -0.00001 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 -0.00001 0.00000 -0.00000 -3.14077 D102 0.00014 0.00000 -0.00001 0.00000 -0.00000 0.00014 D103 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001034 0.000006 NO RMS Displacement 0.000241 0.000004 NO Predicted change in Energy=-2.069023D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190538 5.354079 7.722180 2 9 0 -0.345036 7.429355 1.436972 3 9 0 2.935847 10.161210 4.811788 4 8 0 2.706156 5.928508 5.037271 5 1 0 1.759810 5.737507 4.981063 6 7 0 5.192379 6.072609 1.650036 7 7 0 4.919248 8.139524 2.530068 8 7 0 4.746560 7.191352 3.478884 9 7 0 1.871385 7.726629 8.747173 10 7 0 -0.085429 9.145878 15.956912 11 6 0 5.184352 7.418027 1.455863 12 6 0 4.908849 5.969357 2.936105 13 6 0 4.399527 7.547383 4.832327 14 6 0 2.894835 7.320902 5.129509 15 6 0 2.003396 8.103117 4.109920 16 6 0 1.188435 7.402008 3.215163 17 6 0 0.434401 8.117223 2.296140 18 6 0 0.418749 9.513384 2.279647 19 6 0 1.253318 10.205569 3.142011 20 6 0 2.035836 9.495635 4.013653 21 6 0 2.541785 7.843296 6.467369 22 6 0 2.191761 7.121797 7.591963 23 6 0 1.765763 5.502201 9.344295 24 6 0 1.638446 6.848889 9.728994 25 6 0 1.271315 7.318931 11.073945 26 6 0 1.087651 6.426660 12.139326 27 6 0 0.738673 6.892138 13.397528 28 6 0 0.568795 8.267601 13.606883 29 6 0 0.752252 9.169317 12.548472 30 6 0 1.100626 8.693355 11.295239 31 6 0 0.208117 8.751820 14.903045 32 1 0 5.385660 7.880703 0.498915 33 1 0 4.813254 5.058726 3.509313 34 1 0 1.163036 6.319417 3.177869 35 1 0 -0.290062 10.011784 1.618037 36 1 0 2.551683 8.921141 6.593113 37 1 0 1.619247 4.619150 9.951688 38 1 0 1.219292 5.359291 12.000139 39 1 0 0.598653 6.196959 14.217839 40 1 0 0.620682 10.233116 12.713398 41 1 0 1.243717 9.382748 10.470910 42 1 0 4.654706 8.595379 4.973265 43 1 0 4.976795 6.932321 5.526767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088000 0.000000 3 F 5.668719 5.442114 0.000000 4 O 2.793666 4.952218 4.244922 0.000000 5 H 2.801118 4.455706 4.580487 0.967063 0.000000 6 N 6.811627 5.705184 5.639617 4.204215 4.794848 7 N 6.493272 5.423273 3.636941 4.009044 4.664666 8 N 5.283406 5.490939 3.724966 2.861223 3.645667 9 N 2.604125 7.644601 4.748422 4.206359 4.260591 10 N 9.347116 14.623354 11.591928 11.721048 11.640066 11 C 7.244966 5.529432 4.882936 4.602891 5.194100 12 C 5.538438 5.655291 4.998256 3.044408 3.761922 13 C 4.247524 5.835516 2.995810 2.351651 3.204041 14 C 3.329620 4.913589 2.858317 1.408144 1.953832 15 C 4.543199 3.621290 2.365973 2.466328 2.532654 16 C 5.050883 2.348243 3.635362 2.791909 2.493077 17 C 6.337262 1.348649 4.094337 4.179132 3.824731 18 C 7.075324 2.374161 3.628663 5.068338 4.832529 19 C 6.737454 3.628947 2.370870 4.898571 4.858212 20 C 5.561438 4.071529 1.374783 3.771143 3.890450 21 C 2.809649 5.814635 2.875580 2.395540 2.693499 22 C 1.772509 6.664371 4.185817 2.866181 2.986576 23 C 1.683340 8.408041 6.604475 4.429056 4.369576 24 C 2.562531 8.545687 6.069072 4.898915 4.877781 25 C 3.992486 9.772207 7.075579 6.358732 6.313694 26 C 4.677389 10.844278 8.429442 7.301158 7.222704 27 C 6.056658 12.021561 9.446128 8.642538 8.556446 28 C 6.763756 12.232926 9.302816 9.136626 9.067782 29 C 6.318054 11.300308 8.099891 8.410632 8.370076 30 C 5.010532 10.043559 6.896215 7.027395 7.002884 31 C 8.187764 13.542157 10.548003 10.561477 10.485207 32 H 8.292659 5.824478 5.459228 5.620274 6.150588 33 H 4.971330 6.043380 5.590746 2.744274 3.456923 34 H 4.757983 2.556749 4.535628 2.447735 1.986522 35 H 8.068962 2.589352 4.541900 6.110779 5.812174 36 H 3.758877 6.099360 2.204194 3.376442 3.655311 37 H 2.416030 9.179110 7.672446 5.200700 5.096822 38 H 4.386831 10.877169 8.813477 7.142570 7.050010 39 H 6.740781 12.874778 10.471463 9.423188 9.320805 40 H 7.154140 11.659823 8.234112 9.044434 9.016492 41 H 4.968115 9.378268 5.957766 6.602647 6.610034 42 H 4.912707 6.233971 2.330746 3.303505 4.067913 43 H 3.882514 6.730183 3.886180 2.530425 3.474819 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189755 1.352443 0.000000 9 N 8.008379 6.936306 6.025614 0.000000 10 N 15.555929 14.364528 13.522923 7.604191 0.000000 11 C 1.359381 1.320892 2.082224 8.014624 15.525350 12 C 1.320994 2.207849 1.346930 6.788424 14.302954 13 C 3.595907 2.433339 1.441873 4.663652 12.100677 14 C 4.352434 3.394920 2.483995 3.781475 11.377397 15 C 4.510389 3.316542 2.958796 4.654383 12.074839 16 C 4.499833 3.864228 3.574099 5.583451 12.923465 17 C 5.218836 4.491000 4.566272 6.620673 13.709305 18 C 5.918014 4.712186 5.055685 6.865240 13.691487 19 C 5.901148 4.252301 4.626200 6.159950 12.928142 20 C 5.221835 3.514844 3.597738 5.055950 12.135218 21 C 5.776477 4.608951 3.770558 2.379191 9.932290 22 C 6.738769 5.839326 4.842443 1.342748 8.902520 23 C 8.442078 7.958243 6.792749 2.305601 7.773673 24 C 8.860170 8.015855 6.988671 1.337408 6.858197 25 C 10.282904 9.326232 8.353356 2.437246 5.387194 26 C 11.269399 10.485841 9.432689 3.716297 4.831586 27 C 12.590102 11.710459 10.701970 4.858519 3.508409 28 C 13.006218 11.901205 11.008560 5.060254 2.592684 29 C 12.168823 10.899209 10.105656 4.217071 3.509945 30 C 10.800032 9.576890 8.754671 2.832185 4.831427 31 C 14.410527 13.253687 12.391287 6.458502 1.162792 32 H 2.152126 2.100027 3.124719 8.967030 16.446372 33 H 2.151419 3.234419 2.133886 6.573240 13.987302 34 H 4.316341 4.223928 3.700342 5.787845 13.147299 35 H 6.750947 5.610176 6.065076 7.792198 14.366453 36 H 6.286607 4.767036 4.184266 2.555315 9.730652 37 H 9.154083 8.852315 7.635018 3.342283 7.711024 38 H 11.109405 10.540475 9.402652 4.075697 5.629972 39 H 13.381608 12.611308 11.555046 5.821333 3.491198 40 H 12.673130 11.249934 10.561792 4.855685 3.493001 41 H 10.215516 8.838106 8.121610 2.471430 5.649686 42 H 4.206818 2.499399 2.052536 4.769065 11.975492 43 H 3.976760 3.231231 2.077000 4.543734 11.803129 11 12 13 14 15 11 C 0.000000 12 C 2.089417 0.000000 13 C 3.468890 2.518975 0.000000 14 C 4.329781 3.270161 1.550390 0.000000 15 C 4.199030 3.791100 2.563622 1.563996 0.000000 16 C 4.366091 3.996480 3.598259 2.565755 1.398680 17 C 4.874113 5.004356 4.741222 3.836123 2.398279 18 C 5.270685 5.757784 5.121321 4.365740 2.801759 19 C 5.105538 5.599179 4.452163 3.868595 2.433057 20 C 4.557620 4.674394 3.170639 2.590845 1.396219 21 C 5.681480 4.645909 2.492415 1.478989 2.432064 22 C 6.833380 5.512504 3.559627 2.568586 3.622581 23 C 8.808207 7.152770 5.610467 4.727251 5.849779 24 C 9.018984 7.590286 5.664698 4.791301 5.768905 25 C 10.384083 9.015400 6.985391 6.162153 7.046171 26 C 11.484866 9.975467 8.100418 7.294047 8.253512 27 C 12.753195 11.299701 9.337765 8.555291 9.451225 28 C 13.025837 11.746638 9.601357 8.841525 9.606115 29 C 12.072967 10.950555 8.687473 7.940297 8.597169 30 C 10.729241 9.581120 7.346103 6.566509 7.265823 31 C 14.400300 13.154719 10.974423 10.236601 10.960629 32 H 1.081824 3.133767 4.456683 5.287721 4.952629 33 H 3.149709 1.080256 2.848675 3.379765 4.186210 34 H 4.510348 3.769896 3.836667 2.794817 2.180943 35 H 6.059958 6.716190 6.196546 5.451132 3.887472 36 H 5.965035 5.257659 2.898639 2.195599 2.671335 37 H 9.629264 7.865300 6.520150 5.672742 6.812624 38 H 11.451719 9.805189 8.141202 7.339000 8.390409 39 H 13.615714 12.079201 10.215582 9.441050 10.381559 40 H 12.469319 11.496238 9.143529 8.436121 8.970431 41 H 10.032937 9.047526 6.717241 5.958856 6.532745 42 H 3.746839 3.333257 1.087785 2.178497 2.831454 43 H 4.105028 2.764678 1.092605 2.154848 3.495615 16 17 18 19 20 16 C 0.000000 17 C 1.387337 0.000000 18 C 2.434238 1.396346 0.000000 19 C 2.805266 2.397356 1.385388 0.000000 20 C 2.395611 2.722952 2.371089 1.369708 0.000000 21 C 3.550089 4.681373 4.983321 4.277673 3.001155 22 C 4.499062 5.667885 6.089659 5.494760 4.296943 23 C 6.442735 7.634616 8.234882 7.800808 6.666049 24 C 6.552743 7.635818 8.004996 7.402970 6.310967 25 C 7.859657 8.853674 9.103964 8.440887 7.427668 26 C 8.977869 10.008648 10.353190 9.760085 8.737518 27 C 10.205038 11.172923 11.427184 10.789777 9.824354 28 C 10.446102 11.312541 11.396524 10.664794 9.782144 29 C 9.509169 10.311074 10.279999 9.476624 8.636968 30 C 8.183087 9.042100 9.078453 8.293687 7.385105 31 C 11.806337 12.624895 12.648103 11.896544 11.066738 32 H 5.022336 5.272658 5.523302 5.428371 5.116904 33 H 4.326293 5.477275 6.377125 6.268815 5.258761 34 H 1.083530 2.130835 3.400322 3.887366 3.398335 35 H 3.398190 2.138699 1.090203 2.177630 3.378637 36 H 3.946740 4.857278 4.848314 3.904563 2.692537 37 H 7.301415 8.499870 9.179048 8.815536 7.695058 38 H 9.019393 10.118787 10.601194 10.097228 9.031061 39 H 11.084171 12.076477 12.391588 11.797097 10.819989 40 H 9.927436 10.631603 10.460495 9.592312 8.844892 41 H 7.521453 8.311643 8.233737 7.374950 6.506640 42 H 4.065722 5.020618 5.103101 4.185169 2.930835 43 H 4.462712 5.698622 6.162910 5.501409 4.184416 21 22 23 24 25 21 C 0.000000 22 C 1.381227 0.000000 23 C 3.789411 2.423889 0.000000 24 C 3.527472 2.224306 1.406333 0.000000 25 C 4.807243 3.606976 2.556693 1.471264 0.000000 26 C 6.024322 4.730833 3.021036 2.508257 1.401755 27 C 7.223780 5.989056 4.406306 3.777513 2.421755 28 C 7.419257 6.334520 5.220137 4.265551 2.794510 29 C 6.476154 5.552613 4.974103 3.757551 2.422310 30 C 5.109586 4.168288 3.798954 2.478796 1.402550 31 C 8.799548 7.748790 6.624650 5.695419 4.224402 32 H 6.611466 7.815898 9.848943 10.015019 11.361104 33 H 4.654407 5.272241 6.597795 7.208920 8.653180 34 H 3.878656 4.602859 6.249475 6.589658 7.959822 35 H 6.019777 7.085143 9.179206 8.916875 9.955076 36 H 1.085201 2.089230 4.458232 3.868072 4.927907 37 H 4.835976 3.487021 1.081744 2.240914 2.944373 38 H 6.207319 4.846044 2.715246 2.748217 2.168118 39 H 8.158183 6.877176 5.059275 4.653591 3.405197 40 H 6.958071 6.194973 5.919766 4.625528 3.406406 41 H 4.481432 3.781405 4.074364 2.669587 2.150291 42 H 2.694887 3.885244 6.084378 5.896186 7.091893 43 H 2.764758 3.472370 5.189363 5.367518 6.682158 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410809 1.401638 0.000000 29 C 2.793216 2.430354 1.402491 0.000000 30 C 2.418792 2.791954 2.409939 1.385098 0.000000 31 C 3.717270 2.450815 1.429893 2.452427 3.717022 32 H 12.493450 13.745761 13.970351 12.973852 11.643992 33 H 9.498868 10.850825 11.413731 10.728239 9.360277 34 H 8.962416 10.244487 10.626047 9.803004 8.457611 35 H 11.200389 12.228936 12.145461 11.012292 9.865116 36 H 6.255102 7.328295 7.317918 6.226223 4.926200 37 H 2.887117 4.220864 5.270208 5.310272 4.321254 38 H 1.084426 2.129157 3.385712 3.877511 3.409831 39 H 2.147579 1.084338 2.159101 3.412519 3.876281 40 H 3.877721 3.412343 2.159688 1.084518 2.147647 41 H 3.398003 3.875990 3.396086 2.145543 1.084093 42 H 8.293350 9.444816 9.557273 8.540628 7.253168 43 H 7.688112 8.939360 9.300630 8.494426 7.169463 31 32 33 34 35 31 C 0.000000 32 H 15.331170 0.000000 33 H 12.832123 4.165777 0.000000 34 H 12.012836 5.238794 3.875989 0.000000 35 H 13.353918 6.165043 7.358909 4.263583 0.000000 36 H 8.635736 6.800970 5.435327 4.512339 5.832358 37 H 6.601984 10.685435 7.204104 6.998833 10.108199 38 H 4.578056 12.489768 9.225023 8.874540 11.476580 39 H 2.673825 14.627348 11.564211 11.055065 13.194609 40 H 2.675631 13.320378 11.360773 10.321701 11.134877 41 H 4.595036 10.901951 8.938826 7.910686 9.006749 42 H 10.881046 4.589648 3.830954 4.538195 6.141212 43 H 10.675461 5.132826 2.758120 4.520812 7.245761 36 37 38 39 40 36 H 0.000000 37 H 5.536839 0.000000 38 H 6.610445 2.214481 0.000000 39 H 8.328981 4.661667 2.450525 0.000000 40 H 6.550415 6.335676 4.961980 4.307480 0.000000 41 H 4.118393 4.806504 4.304341 4.960326 2.477913 42 H 2.674460 7.057556 8.464709 10.376229 8.880608 43 H 3.312654 6.016960 7.648386 9.759283 9.028768 41 42 43 41 H 0.000000 42 H 6.517584 0.000000 43 H 6.662209 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): 0.3148932 0.0583607 0.0551965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6031118300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000148 0.000091 -0.000067 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2904 229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 6 cycles NFock= 6 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 -0.000001035 0.000002182 -0.000001014 2 9 -0.000002268 0.000000329 -0.000000864 3 9 -0.000004248 -0.000002859 -0.000003451 4 8 0.000004577 0.000002528 -0.000001661 5 1 -0.000005642 0.000000222 0.000000219 6 7 -0.000002208 -0.000000137 -0.000003588 7 7 -0.000001521 0.000001735 0.000000751 8 7 0.000001490 -0.000000291 -0.000004684 9 7 -0.000000574 0.000001480 0.000004179 10 7 0.000003128 -0.000000763 -0.000002018 11 6 -0.000001682 -0.000003814 0.000002733 12 6 -0.000001471 0.000000893 0.000002544 13 6 -0.000000073 0.000001518 -0.000000054 14 6 -0.000010422 -0.000002800 0.000001177 15 6 0.000002179 0.000000244 -0.000001358 16 6 -0.000000310 -0.000001635 0.000000900 17 6 0.000000476 0.000006930 0.000003687 18 6 -0.000001746 -0.000003759 -0.000001085 19 6 -0.000004038 -0.000001435 -0.000002334 20 6 0.000008383 0.000002939 0.000006866 21 6 0.000003123 0.000000177 -0.000000957 22 6 0.000002679 -0.000004620 -0.000001560 23 6 0.000001433 -0.000002710 -0.000000131 24 6 -0.000000828 0.000003351 0.000000461 25 6 0.000002134 0.000001027 -0.000001841 26 6 0.000000308 0.000001594 0.000000973 27 6 0.000001727 0.000001543 -0.000001825 28 6 0.000002348 -0.000000764 -0.000001829 29 6 0.000001584 -0.000001858 0.000001740 30 6 0.000001840 -0.000001221 -0.000000454 31 6 0.000001156 0.000002395 0.000005529 32 1 -0.000001357 -0.000000687 -0.000001047 33 1 -0.000001370 -0.000001968 -0.000001245 34 1 -0.000001718 -0.000000264 -0.000001095 35 1 -0.000000476 0.000002124 0.000000592 36 1 -0.000000972 0.000000187 0.000001383 37 1 -0.000000417 -0.000000363 0.000000329 38 1 0.000000853 -0.000001171 -0.000000305 39 1 0.000001351 -0.000000270 0.000001086 40 1 0.000002000 0.000000788 0.000000850 41 1 0.000001383 0.000000425 0.000000058 42 1 -0.000000300 0.000000734 -0.000000675 43 1 0.000000523 -0.000001962 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010422 RMS 0.000002456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006146 RMS 0.000001198 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.26D-09 DEPred=-2.07D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.96D-04 DXMaxT set to 1.36D-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 --- 0.00042 0.00295 0.00401 0.00718 0.01130 Eigenvalues --- 0.01182 0.01505 0.01533 0.01700 0.01785 Eigenvalues --- 0.01807 0.01859 0.01991 0.02062 0.02064 Eigenvalues --- 0.02083 0.02127 0.02132 0.02143 0.02169 Eigenvalues --- 0.02171 0.02189 0.02200 0.02207 0.02236 Eigenvalues --- 0.02292 0.02326 0.02399 0.02454 0.02502 Eigenvalues --- 0.02515 0.02618 0.03834 0.04732 0.04785 Eigenvalues --- 0.05529 0.06228 0.06602 0.07234 0.07488 Eigenvalues --- 0.08008 0.08458 0.09441 0.12009 0.13026 Eigenvalues --- 0.15602 0.15812 0.15873 0.15981 0.16000 Eigenvalues --- 0.16004 0.16005 0.16011 0.16071 0.16158 Eigenvalues --- 0.16347 0.17372 0.19504 0.22018 0.22081 Eigenvalues --- 0.22347 0.23013 0.23611 0.23780 0.23845 Eigenvalues --- 0.23924 0.24159 0.24313 0.24823 0.25032 Eigenvalues --- 0.25066 0.25174 0.25245 0.25839 0.26648 Eigenvalues --- 0.27502 0.28087 0.31673 0.33237 0.34380 Eigenvalues --- 0.34632 0.34746 0.34966 0.35212 0.35320 Eigenvalues --- 0.35362 0.35437 0.35464 0.35526 0.35749 Eigenvalues --- 0.35822 0.35964 0.36439 0.37166 0.39174 Eigenvalues --- 0.40006 0.41204 0.41426 0.41710 0.42368 Eigenvalues --- 0.43138 0.44555 0.45138 0.45538 0.46374 Eigenvalues --- 0.46477 0.46632 0.46893 0.47067 0.48630 Eigenvalues --- 0.48967 0.50307 0.51518 0.52092 0.52463 Eigenvalues --- 0.53880 0.54278 0.55505 0.56086 0.57502 Eigenvalues --- 0.60220 0.66707 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.54419307D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06227 -0.06227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017383 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 3.34956 -0.00000 0.00000 -0.00000 -0.00000 3.34956 R2 3.18105 0.00000 -0.00000 -0.00000 -0.00001 3.18105 R3 2.54858 0.00000 0.00000 0.00000 0.00000 2.54858 R4 2.59796 -0.00001 0.00000 -0.00001 -0.00001 2.59796 R5 1.82748 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66101 -0.00000 0.00000 0.00001 0.00001 2.66102 R7 2.56886 -0.00000 0.00000 0.00000 0.00000 2.56886 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55575 -0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49612 0.00000 -0.00000 -0.00000 -0.00000 2.49612 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72475 -0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53743 0.00000 -0.00000 0.00000 -0.00000 2.53743 R14 2.52734 -0.00000 0.00000 0.00000 0.00000 2.52734 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92981 0.00000 0.00000 0.00001 0.00001 2.92982 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95552 -0.00000 -0.00000 -0.00003 -0.00003 2.95550 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63848 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63871 -0.00000 -0.00000 -0.00001 -0.00001 2.63870 R28 2.61800 -0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58837 0.00000 -0.00000 0.00000 0.00000 2.58837 R31 2.61014 -0.00000 -0.00000 -0.00000 -0.00000 2.61014 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65758 0.00000 0.00000 0.00001 0.00001 2.65759 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78029 -0.00000 -0.00000 -0.00001 -0.00001 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90734 -0.00000 -0.00000 -0.00001 -0.00002 1.90732 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25400 -0.00000 0.00000 -0.00001 -0.00001 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15142 -0.00000 -0.00000 -0.00001 -0.00001 2.15141 A11 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14159 0.00000 -0.00000 0.00000 -0.00000 2.14159 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 -0.00000 -0.00000 -0.00000 1.87868 A17 1.90756 -0.00000 0.00000 -0.00001 -0.00001 1.90756 A18 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92152 A19 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.83582 0.00000 -0.00000 -0.00001 -0.00001 1.83581 A22 1.95570 -0.00000 -0.00000 -0.00001 -0.00001 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93388 -0.00000 -0.00000 -0.00001 -0.00001 1.93387 A25 1.93207 -0.00000 -0.00000 -0.00002 -0.00003 1.93205 A26 1.85146 0.00000 0.00000 0.00005 0.00005 1.85151 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.13001 0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05937 -0.00000 -0.00000 -0.00000 -0.00001 2.05937 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 -0.00001 -0.00001 2.13708 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07769 -0.00000 -0.00000 -0.00001 -0.00001 2.07768 A37 2.06185 0.00000 -0.00000 0.00001 0.00000 2.06186 A38 2.14243 -0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07295 0.00000 -0.00000 0.00001 0.00001 2.07296 A40 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 A41 2.08578 0.00000 0.00000 0.00001 0.00001 2.08579 A42 2.15022 -0.00000 0.00000 -0.00001 -0.00000 2.15021 A43 2.23001 -0.00000 0.00000 0.00000 0.00000 2.23001 A44 2.04143 0.00000 0.00000 0.00001 0.00001 2.04144 A45 2.01174 -0.00000 -0.00000 -0.00001 -0.00001 2.01172 A46 1.96693 0.00000 -0.00000 -0.00000 -0.00000 1.96693 A47 2.19068 0.00000 -0.00000 0.00000 0.00000 2.19068 A48 2.12428 -0.00000 0.00000 -0.00000 -0.00000 2.12428 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95057 A50 2.09835 0.00000 -0.00000 -0.00001 -0.00001 2.09834 A51 2.23425 0.00000 -0.00000 0.00000 0.00000 2.23425 A52 1.99531 0.00000 -0.00000 -0.00000 -0.00001 1.99531 A53 2.10004 -0.00000 0.00000 -0.00001 -0.00001 2.10003 A54 2.18779 0.00000 0.00000 0.00001 0.00001 2.18780 A55 2.12247 -0.00000 -0.00000 0.00000 0.00000 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A58 2.10493 0.00000 -0.00000 0.00000 0.00000 2.10493 A59 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06869 0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08934 0.00000 -0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 0.00000 0.00000 2.10611 A71 2.07959 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D1 -0.00675 -0.00000 -0.00000 -0.00001 -0.00001 -0.00676 D2 3.08065 0.00000 0.00000 0.00002 0.00002 3.08068 D3 0.00174 0.00000 -0.00000 0.00001 0.00001 0.00175 D4 3.13662 -0.00000 -0.00000 0.00001 0.00001 3.13663 D5 -2.88424 -0.00000 -0.00001 -0.00006 -0.00008 -2.88432 D6 -0.78174 -0.00000 -0.00001 -0.00008 -0.00009 -0.78184 D7 1.29800 0.00000 -0.00001 -0.00003 -0.00004 1.29796 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D10 -0.00444 0.00000 -0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 -0.00000 -0.00001 -0.00001 -0.00378 D13 -3.11436 0.00000 -0.00000 0.00001 0.00001 -3.11435 D14 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00102 D15 -3.13313 -0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00001 0.00001 -3.13790 D18 3.11280 -0.00000 0.00000 -0.00001 -0.00001 3.11279 D19 -0.03056 -0.00000 0.00000 -0.00001 -0.00001 -0.03057 D20 1.78164 0.00000 -0.00000 -0.00001 -0.00001 1.78163 D21 -0.33476 -0.00000 -0.00000 -0.00002 -0.00002 -0.33478 D22 -2.41187 -0.00000 -0.00000 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-0.00000 -0.00003 -0.00004 -3.12975 D41 2.00247 0.00000 -0.00001 -0.00004 -0.00005 2.00242 D42 -1.08516 0.00000 -0.00001 -0.00006 -0.00006 -1.08522 D43 -2.18281 -0.00000 -0.00001 -0.00005 -0.00005 -2.18286 D44 1.01275 -0.00000 -0.00001 -0.00006 -0.00006 1.01268 D45 0.11138 0.00000 0.00001 0.00009 0.00010 0.11147 D46 -3.02612 -0.00000 0.00001 0.00006 0.00007 -3.02605 D47 -1.93272 0.00000 0.00001 0.00011 0.00013 -1.93260 D48 1.21297 -0.00000 0.00001 0.00009 0.00010 1.21307 D49 2.25138 0.00000 0.00001 0.00011 0.00012 2.25150 D50 -0.88611 0.00000 0.00001 0.00008 0.00009 -0.88602 D51 -3.11137 -0.00000 -0.00000 -0.00002 -0.00003 -3.11139 D52 -0.02723 -0.00000 0.00000 -0.00000 0.00000 -0.02723 D53 -0.02157 -0.00000 -0.00000 -0.00001 -0.00001 -0.02159 D54 3.06257 -0.00000 0.00000 0.00001 0.00001 3.06258 D55 0.05303 -0.00000 0.00000 0.00001 0.00001 0.05304 D56 -3.12633 0.00000 0.00000 0.00004 0.00004 -3.12629 D57 -3.03558 -0.00000 0.00000 -0.00000 -0.00000 -3.03558 D58 0.06823 0.00000 0.00000 0.00003 0.00003 0.06826 D59 3.13908 -0.00000 -0.00000 -0.00001 -0.00001 3.13906 D60 -0.05240 0.00000 0.00000 -0.00000 -0.00000 -0.05241 D61 0.05273 -0.00000 -0.00000 -0.00003 -0.00004 0.05269 D62 -3.13875 0.00000 -0.00000 -0.00002 -0.00003 -3.13877 D63 -3.10965 0.00000 0.00000 0.00001 0.00002 -3.10964 D64 0.08336 0.00000 0.00000 0.00001 0.00001 0.08337 D65 0.08255 -0.00000 -0.00000 0.00000 0.00000 0.08256 D66 -3.00762 -0.00000 -0.00000 -0.00000 -0.00000 -3.00763 D67 -0.03635 0.00000 0.00000 0.00001 0.00001 -0.03634 D68 3.05133 0.00000 0.00000 0.00002 0.00002 3.05134 D69 3.06424 0.00000 -0.00000 0.00000 0.00000 3.06424 D70 -0.03877 -0.00000 -0.00000 -0.00003 -0.00003 -0.03880 D71 0.07778 -0.00000 -0.00001 -0.00007 -0.00008 0.07770 D72 -3.12258 -0.00000 -0.00001 -0.00004 -0.00004 -3.12263 D73 -3.06785 -0.00000 -0.00000 -0.00004 -0.00005 -3.06790 D74 0.01497 -0.00000 -0.00000 -0.00001 -0.00001 0.01496 D75 0.00362 -0.00000 0.00000 -0.00001 -0.00001 0.00361 D76 3.13522 -0.00000 0.00000 0.00001 0.00001 3.13523 D77 -3.13061 0.00000 0.00000 -0.00001 -0.00001 -3.13062 D78 0.00099 0.00000 0.00000 0.00001 0.00001 0.00099 D79 -3.08420 -0.00000 0.00001 -0.00024 -0.00024 -3.08444 D80 0.05769 -0.00000 0.00001 -0.00024 -0.00023 0.05746 D81 0.06794 -0.00000 0.00001 -0.00026 -0.00025 0.06768 D82 -3.07336 -0.00000 0.00001 -0.00026 -0.00025 -3.07360 D83 -3.13888 0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00762 0.00000 0.00000 -0.00002 -0.00002 0.00761 D85 0.00242 -0.00000 0.00000 -0.00001 -0.00001 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00002 -0.00002 -3.13429 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 0.00001 0.00001 -0.00218 D90 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D91 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00082 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13598 0.00000 -0.00000 0.00002 0.00002 3.13600 D94 -0.00409 0.00000 -0.00000 0.00001 0.00001 -0.00407 D95 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13903 0.00000 -0.00000 0.00001 0.00001 3.13904 D98 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00014 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 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 0.000835 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-1.055981D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190590 5.354106 7.722171 2 9 0 -0.344864 7.429287 1.436689 3 9 0 2.935583 10.161289 4.811805 4 8 0 2.706071 5.928576 5.037227 5 1 0 1.759725 5.737556 4.981036 6 7 0 5.192499 6.072521 1.650239 7 7 0 4.919251 8.139493 2.530107 8 7 0 4.746546 7.191383 3.478982 9 7 0 1.871320 7.726635 8.747174 10 7 0 -0.085297 9.145830 15.956970 11 6 0 5.184440 7.417926 1.455970 12 6 0 4.908902 5.969354 2.936302 13 6 0 4.399412 7.547493 4.832380 14 6 0 2.894703 7.320980 5.129482 15 6 0 2.003318 8.103149 4.109835 16 6 0 1.188469 7.402009 3.215002 17 6 0 0.434450 8.117193 2.295940 18 6 0 0.418698 9.513348 2.279478 19 6 0 1.253160 10.205567 3.141919 20 6 0 2.035680 9.495673 4.013591 21 6 0 2.541615 7.843347 6.467343 22 6 0 2.191700 7.121824 7.591954 23 6 0 1.765864 5.502200 9.344299 24 6 0 1.638465 6.848882 9.729004 25 6 0 1.271358 7.318913 11.073962 26 6 0 1.087506 6.426618 12.139290 27 6 0 0.738554 6.892088 13.397503 28 6 0 0.568888 8.267565 13.606924 29 6 0 0.752529 9.169304 12.548566 30 6 0 1.100876 8.693350 11.295321 31 6 0 0.208234 8.751778 14.903098 32 1 0 5.385787 7.880536 0.498998 33 1 0 4.813302 5.058762 3.509571 34 1 0 1.163134 6.319416 3.177699 35 1 0 -0.290098 10.011717 1.617827 36 1 0 2.551408 8.921194 6.593088 37 1 0 1.619432 4.619136 9.951693 38 1 0 1.218964 5.359232 12.000053 39 1 0 0.598386 6.196888 14.217772 40 1 0 0.621124 10.233116 12.713542 41 1 0 1.244106 9.382765 10.471033 42 1 0 4.654551 8.595509 4.973264 43 1 0 4.976660 6.932494 5.526893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088173 0.000000 3 F 5.668709 5.442112 0.000000 4 O 2.793682 4.952193 4.244921 0.000000 5 H 2.801160 4.455744 4.580469 0.967066 0.000000 6 N 6.811456 5.705157 5.639787 4.204132 4.794825 7 N 6.493189 5.423179 3.637135 4.008986 4.664650 8 N 5.283290 5.490903 3.725097 2.861180 3.645666 9 N 2.604124 7.644807 4.748402 4.206368 4.260596 10 N 9.347125 14.623695 11.591875 11.721060 11.640083 11 C 7.244844 5.529350 4.883138 4.602812 5.194074 12 C 5.538257 5.655291 4.998382 3.044341 3.761912 13 C 4.247439 5.835482 2.995855 2.351651 3.204047 14 C 3.329625 4.913578 2.858312 1.408149 1.953827 15 C 4.543267 3.621293 2.365972 2.466310 2.532658 16 C 5.051012 2.348245 3.635356 2.791885 2.493113 17 C 6.337402 1.348651 4.094334 4.179110 3.824757 18 C 7.075437 2.374159 3.628666 5.068318 4.832533 19 C 6.737519 3.628943 2.370870 4.898551 4.858198 20 C 5.561487 4.071531 1.374779 3.771132 3.890442 21 C 2.809650 5.814696 2.875565 2.395543 2.693476 22 C 1.772509 6.664532 4.185802 2.866191 2.986585 23 C 1.683337 8.408278 6.604457 4.429069 4.369609 24 C 2.562534 8.545932 6.069053 4.898931 4.877801 25 C 3.992488 9.772481 7.075546 6.358743 6.313710 26 C 4.677395 10.844479 8.429425 7.301172 7.222692 27 C 6.056665 12.021791 9.446101 8.642552 8.556439 28 C 6.763762 12.233244 9.302771 9.136637 9.067798 29 C 6.318058 11.300697 8.099829 8.410640 8.370116 30 C 5.010532 10.043936 6.896156 7.027402 7.002927 31 C 8.187773 13.542491 10.547954 10.561490 10.485226 32 H 8.292549 5.824368 5.459455 5.620191 6.150558 33 H 4.971101 6.043419 5.590835 2.744217 3.456921 34 H 4.758121 2.556753 4.535622 2.447704 1.986582 35 H 8.069087 2.589354 4.541903 6.110758 5.812177 36 H 3.758874 6.099396 2.204177 3.376446 3.655273 37 H 2.416024 9.179364 7.672429 5.200711 5.096860 38 H 4.386840 10.877286 8.813481 7.142590 7.049975 39 H 6.740789 12.874961 10.471446 9.423202 9.320782 40 H 7.154143 11.660275 8.234035 9.044440 9.016547 41 H 4.968116 9.378715 5.957689 6.602653 6.610104 42 H 4.912666 6.233907 2.330792 3.303513 4.067919 43 H 3.882363 6.730171 3.886190 2.530455 3.474839 6 7 8 9 10 6 N 0.000000 7 N 2.263008 0.000000 8 N 2.189755 1.352443 0.000000 9 N 8.008296 6.936300 6.025551 0.000000 10 N 15.555799 14.364500 13.522823 7.604184 0.000000 11 C 1.359382 1.320891 2.082222 8.014594 15.525294 12 C 1.320995 2.207851 1.346928 6.788312 14.302790 13 C 3.595907 2.433343 1.441875 4.663577 12.100570 14 C 4.352430 3.394924 2.484003 3.781476 11.377388 15 C 4.510425 3.316554 2.958816 4.654470 12.074936 16 C 4.499809 3.864156 3.574068 5.583600 12.923665 17 C 5.218873 4.490965 4.566276 6.620842 13.709558 18 C 5.918142 4.712247 5.055749 6.865387 13.691708 19 C 5.901320 4.252435 4.626301 6.160041 12.928265 20 C 5.221964 3.514959 3.597826 5.056017 12.135288 21 C 5.776461 4.608979 3.770555 2.379190 9.932278 22 C 6.738680 5.839305 4.842377 1.342748 8.902516 23 C 8.441898 7.958164 6.792625 2.305600 7.773690 24 C 8.860042 8.015819 6.988580 1.337409 6.858198 25 C 10.282772 9.326196 8.353258 2.437239 5.387198 26 C 11.269275 10.485829 9.432624 3.716297 4.831589 27 C 12.589977 11.710446 10.701899 4.858517 3.508412 28 C 13.006087 11.901173 11.008461 5.060247 2.592686 29 C 12.168687 10.899157 10.105529 4.217057 3.509945 30 C 10.799895 9.576833 8.754540 2.832168 4.831430 31 C 14.410398 13.253659 12.391188 6.458496 1.162791 32 H 2.152123 2.100028 3.124718 8.967027 16.446356 33 H 2.151421 3.234421 2.133885 6.573073 13.987070 34 H 4.316234 4.223798 3.700262 5.787992 13.147508 35 H 6.751088 5.610241 6.065143 7.792362 14.366722 36 H 6.286657 4.767133 4.184320 2.555303 9.730619 37 H 9.153867 8.852212 7.634874 3.342285 7.711057 38 H 11.109294 10.540487 9.402621 4.075708 5.629974 39 H 13.381488 12.611309 11.554993 5.821334 3.491202 40 H 12.672991 11.249867 10.561646 4.855668 3.492999 41 H 10.215378 8.838028 8.121455 2.471408 5.649685 42 H 4.206822 2.499407 2.052538 4.769037 11.975425 43 H 3.976755 3.231233 2.076997 4.543568 11.802914 11 12 13 14 15 11 C 0.000000 12 C 2.089417 0.000000 13 C 3.468890 2.518971 0.000000 14 C 4.329779 3.270157 1.550396 0.000000 15 C 4.199056 3.791132 2.563609 1.563981 0.000000 16 C 4.366032 3.996473 3.598226 2.565743 1.398679 17 C 4.874108 5.004398 4.741203 3.836113 2.398283 18 C 5.270793 5.757886 5.121326 4.365731 2.801766 19 C 5.105716 5.599307 4.452181 3.868581 2.433056 20 C 4.557757 4.674493 3.170654 2.590835 1.396221 21 C 5.681493 4.645875 2.492397 1.478990 2.432098 22 C 6.833335 5.512393 3.559556 2.568588 3.622656 23 C 8.808087 7.152576 5.610367 4.727253 5.849865 24 C 9.018916 7.590134 5.664611 4.791306 5.769000 25 C 10.384016 9.015240 6.985293 6.162150 7.046265 26 C 11.484811 9.975327 8.100372 7.294056 8.253582 27 C 12.753141 11.299556 9.337707 8.555297 9.451300 28 C 13.025777 11.746474 9.601252 8.841519 9.606212 29 C 12.072897 10.950376 8.687322 7.940278 8.597287 30 C 10.729167 9.580940 7.345947 6.566489 7.265944 31 C 14.400244 13.154557 10.974317 10.236594 10.960728 32 H 1.081825 3.133766 4.456686 5.287721 4.952656 33 H 3.149710 1.080257 2.848669 3.379758 4.186241 34 H 4.510208 3.769827 3.836618 2.794803 2.180938 35 H 6.060076 6.716300 6.196552 5.451124 3.887479 36 H 5.965120 5.257682 2.898666 2.195605 2.671356 37 H 9.629113 7.865076 6.520041 5.672742 6.812710 38 H 11.451677 9.805074 8.141209 7.339026 8.390461 39 H 13.615668 12.079068 10.215553 9.441063 10.381621 40 H 12.469245 11.496049 9.143345 8.436093 8.970563 41 H 10.032856 9.047336 6.717038 5.958826 6.532891 42 H 3.746844 3.333256 1.087787 2.178507 2.831424 43 H 4.105025 2.764668 1.092606 2.154855 3.495604 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434236 1.396341 0.000000 19 C 2.805257 2.397348 1.385388 0.000000 20 C 2.395608 2.722952 2.371095 1.369708 0.000000 21 C 3.550141 4.681425 4.983362 4.277692 3.001174 22 C 4.499187 5.668020 6.089772 5.494829 4.296997 23 C 6.442898 7.634803 8.235038 7.800900 6.666113 24 C 6.552913 7.636014 8.005164 7.403073 6.311040 25 C 7.859836 8.853888 9.104149 8.440996 7.427739 26 C 8.978001 10.008800 10.353314 9.760154 8.737569 27 C 10.205184 11.173096 11.427327 10.789856 9.824408 28 C 10.446296 11.312782 11.396735 10.664915 9.782216 29 C 9.509406 10.311375 10.280272 9.476787 8.637059 30 C 8.183324 9.042397 9.078722 8.293850 7.385199 31 C 11.806537 12.625146 12.648323 11.896668 11.066810 32 H 5.022265 5.272641 5.523419 5.428574 5.117055 33 H 4.326313 5.477339 6.377226 6.268922 5.258840 34 H 1.083531 2.130840 3.400321 3.887358 3.398332 35 H 3.398192 2.138698 1.090204 2.177631 3.378643 36 H 3.946770 4.857305 4.848333 3.904566 2.692546 37 H 7.301583 8.500067 9.179214 8.815634 7.695124 38 H 9.019479 10.118875 10.601259 10.097261 9.031099 39 H 11.084289 12.076611 12.391693 11.797151 10.820032 40 H 9.927704 10.631953 10.460820 9.592508 8.844995 41 H 7.521734 8.312002 8.234072 7.375161 6.506758 42 H 4.065667 5.020568 5.103074 4.185161 2.930828 43 H 4.462698 5.698617 6.162916 5.501415 4.184416 21 22 23 24 25 21 C 0.000000 22 C 1.381226 0.000000 23 C 3.789411 2.423888 0.000000 24 C 3.527474 2.224308 1.406336 0.000000 25 C 4.807237 3.606973 2.556701 1.471261 0.000000 26 C 6.024329 4.730838 3.021042 2.508255 1.401755 27 C 7.223783 5.989058 4.406316 3.777511 2.421756 28 C 7.419247 6.334516 5.220150 4.265550 2.794512 29 C 6.476131 5.552602 4.974116 3.757548 2.422310 30 C 5.109560 4.168275 3.798965 2.478793 1.402548 31 C 8.799538 7.748787 6.624667 5.695421 4.224407 32 H 6.611493 7.815873 9.848841 10.014976 11.361066 33 H 4.654341 5.272084 6.597542 7.208708 8.652957 34 H 3.878702 4.602984 6.249647 6.589831 7.960005 35 H 6.019819 7.085266 9.179383 8.917066 9.955291 36 H 1.085201 2.089223 4.458224 3.868063 4.927886 37 H 4.835975 3.487020 1.081745 2.240920 2.944391 38 H 6.207344 4.846059 2.715248 2.748219 2.168119 39 H 8.158193 6.877181 5.059282 4.653590 3.405198 40 H 6.958038 6.194958 5.919780 4.625526 3.406407 41 H 4.481392 3.781387 4.074377 2.669586 2.150291 42 H 2.694906 3.885218 6.084325 5.896146 7.091841 43 H 2.764697 3.472222 5.189176 5.367334 6.681958 26 27 28 29 30 26 C 0.000000 27 C 1.386192 0.000000 28 C 2.410809 1.401636 0.000000 29 C 2.793214 2.430351 1.402489 0.000000 30 C 2.418789 2.791952 2.409940 1.385100 0.000000 31 C 3.717273 2.450817 1.429895 2.452428 3.717025 32 H 12.493419 13.745736 13.970327 12.973824 11.643957 33 H 9.498665 10.850615 11.413500 10.727994 9.360034 34 H 8.962552 10.244639 10.626248 9.803245 8.457850 35 H 11.200532 12.229104 12.145713 11.012619 9.865433 36 H 6.255100 7.328286 7.317889 6.226174 4.926149 37 H 2.887130 4.220884 5.270236 5.310301 4.321280 38 H 1.084427 2.129156 3.385710 3.877509 3.409830 39 H 2.147580 1.084339 2.159100 3.412516 3.876279 40 H 3.877719 3.412340 2.159687 1.084518 2.147648 41 H 3.398001 3.875988 3.396086 2.145543 1.084093 42 H 8.293361 9.444812 9.557210 8.540505 7.253039 43 H 7.687993 8.939222 9.300418 8.494145 7.169176 31 32 33 34 35 31 C 0.000000 32 H 15.331152 0.000000 33 H 12.831892 4.165777 0.000000 34 H 12.013043 5.238639 3.875966 0.000000 35 H 13.354183 6.165176 7.359018 4.263586 0.000000 36 H 8.635706 6.801074 5.435312 4.512365 5.832377 37 H 6.602016 10.685299 7.203819 6.999012 10.108391 38 H 4.578057 12.489743 9.224849 8.874628 11.476650 39 H 2.673827 14.627325 11.564014 11.055188 13.194731 40 H 2.675630 13.320351 11.360518 10.321973 11.135270 41 H 4.595038 10.901913 8.938575 7.910967 9.007143 42 H 10.880981 4.589657 3.830950 4.538132 6.141185 43 H 10.675247 5.132825 2.758105 4.520792 7.245768 36 37 38 39 40 36 H 0.000000 37 H 5.536832 0.000000 38 H 6.610466 2.214474 0.000000 39 H 8.328982 4.661680 2.450523 0.000000 40 H 6.550351 6.335708 4.961978 4.307477 0.000000 41 H 4.118318 4.806532 4.304342 4.960325 2.477912 42 H 2.674530 7.057496 8.464781 10.376261 8.880439 43 H 3.312635 6.016765 7.648349 9.759190 9.028440 41 42 43 41 H 0.000000 42 H 6.517390 0.000000 43 H 6.661856 1.782099 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148918 0.0583604 0.0551961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5994232717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000146 -0.000070 0.000020 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000001776 -0.000002316 2 9 -0.000002495 0.000000585 0.000000095 3 9 -0.000002230 -0.000001137 -0.000002484 4 8 0.000002021 0.000003595 0.000001134 5 1 -0.000003462 -0.000000198 0.000000335 6 7 -0.000002161 0.000000414 -0.000001458 7 7 -0.000001003 0.000001343 0.000001483 8 7 -0.000000804 0.000001104 -0.000002298 9 7 -0.000000962 0.000001429 0.000004998 10 7 0.000003070 -0.000000367 -0.000000927 11 6 -0.000001742 -0.000004552 0.000000495 12 6 -0.000000873 -0.000000271 0.000000405 13 6 0.000002191 0.000001173 -0.000001137 14 6 -0.000005652 -0.000007276 0.000000522 15 6 -0.000001261 0.000005095 -0.000003721 16 6 -0.000001000 -0.000002659 0.000001091 17 6 0.000000834 0.000003809 0.000003140 18 6 -0.000001750 -0.000001064 -0.000001104 19 6 -0.000002464 -0.000000955 -0.000002306 20 6 0.000004649 -0.000000022 0.000006244 21 6 0.000002066 0.000001462 0.000001076 22 6 0.000001458 -0.000004782 -0.000003369 23 6 -0.000000380 -0.000002114 0.000002135 24 6 0.000001116 0.000002821 -0.000003166 25 6 0.000001571 -0.000000338 -0.000000390 26 6 0.000000170 0.000001133 0.000002180 27 6 0.000002065 -0.000000385 -0.000002092 28 6 0.000001937 0.000000540 -0.000000065 29 6 0.000001928 -0.000001442 0.000000338 30 6 0.000001197 0.000000998 0.000000724 31 6 0.000001497 0.000001267 0.000002790 32 1 -0.000001509 -0.000000378 -0.000000653 33 1 -0.000001191 -0.000001346 -0.000001819 34 1 -0.000001133 0.000000399 -0.000001584 35 1 0.000000087 0.000001881 0.000000704 36 1 -0.000000124 -0.000000237 0.000000733 37 1 0.000000014 0.000000132 0.000000212 38 1 0.000000770 -0.000000537 -0.000000203 39 1 0.000001400 -0.000000119 0.000000795 40 1 0.000001993 0.000000683 0.000000646 41 1 0.000001349 0.000000094 0.000000261 42 1 -0.000001201 -0.000000007 -0.000000289 43 1 0.000000053 -0.000001546 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007276 RMS 0.000002037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003431 RMS 0.000000934 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= -1.23D-09 DEPred=-1.06D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.35D-04 DXMaxT set to 1.36D-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 --- 0.00039 0.00307 0.00391 0.00685 0.01157 Eigenvalues --- 0.01188 0.01502 0.01535 0.01689 0.01786 Eigenvalues --- 0.01808 0.01853 0.02005 0.02062 0.02064 Eigenvalues --- 0.02083 0.02127 0.02131 0.02152 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02218 0.02237 Eigenvalues --- 0.02298 0.02347 0.02396 0.02451 0.02515 Eigenvalues --- 0.02534 0.02634 0.03764 0.04735 0.04825 Eigenvalues --- 0.05521 0.06240 0.06603 0.07247 0.07508 Eigenvalues --- 0.07776 0.08458 0.09492 0.11915 0.12968 Eigenvalues --- 0.15280 0.15697 0.15918 0.15981 0.15997 Eigenvalues --- 0.16004 0.16006 0.16009 0.16059 0.16096 Eigenvalues --- 0.16287 0.16807 0.19355 0.21962 0.22048 Eigenvalues --- 0.22380 0.23015 0.23616 0.23677 0.23823 Eigenvalues --- 0.23940 0.24001 0.24299 0.24940 0.25046 Eigenvalues --- 0.25064 0.25168 0.25753 0.25838 0.26276 Eigenvalues --- 0.27748 0.28083 0.32105 0.32974 0.34374 Eigenvalues --- 0.34713 0.34804 0.34968 0.35221 0.35318 Eigenvalues --- 0.35363 0.35428 0.35454 0.35526 0.35738 Eigenvalues --- 0.35820 0.35917 0.36504 0.37714 0.39365 Eigenvalues --- 0.40251 0.40909 0.41544 0.41708 0.42372 Eigenvalues --- 0.43183 0.44193 0.45072 0.45555 0.46255 Eigenvalues --- 0.46465 0.46598 0.46805 0.47064 0.48607 Eigenvalues --- 0.48965 0.50907 0.51572 0.51826 0.52158 Eigenvalues --- 0.53805 0.54274 0.55355 0.56046 0.57035 Eigenvalues --- 0.60622 0.66865 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=-6.24276848D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17916 -0.17916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34956 -0.00000 -0.00000 -0.00001 -0.00001 3.34955 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54858 0.00000 0.00000 0.00000 0.00000 2.54858 R4 2.59796 -0.00000 -0.00000 -0.00001 -0.00001 2.59794 R5 1.82749 0.00000 0.00000 0.00001 0.00001 1.82750 R6 2.66102 -0.00000 0.00000 -0.00001 -0.00000 2.66101 R7 2.56886 -0.00000 0.00000 -0.00000 -0.00000 2.56886 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49612 0.00000 -0.00000 0.00000 0.00000 2.49612 R11 2.54533 0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 0.00000 2.72475 R13 2.53743 0.00000 -0.00000 0.00001 0.00001 2.53743 R14 2.52734 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92982 0.00000 0.00000 0.00001 0.00001 2.92984 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95550 0.00000 -0.00001 0.00000 -0.00000 2.95549 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79488 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63870 -0.00000 -0.00000 -0.00001 -0.00001 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58837 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61014 -0.00000 -0.00000 -0.00000 -0.00000 2.61014 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65759 0.00000 0.00000 0.00000 0.00001 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00001 -0.00001 1.90731 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95792 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00001 -0.00001 2.21614 A14 2.14159 0.00000 -0.00000 0.00001 0.00001 2.14159 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87868 0.00000 -0.00000 -0.00000 -0.00000 1.87868 A17 1.90756 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92152 -0.00000 0.00000 -0.00001 -0.00001 1.92151 A19 1.88463 0.00000 0.00000 0.00001 0.00001 1.88464 A20 1.91352 0.00000 -0.00000 0.00000 0.00000 1.91352 A21 1.83581 0.00000 -0.00000 0.00001 0.00000 1.83581 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93387 -0.00000 -0.00000 -0.00002 -0.00002 1.93385 A25 1.93205 -0.00000 -0.00000 -0.00003 -0.00003 1.93202 A26 1.85151 0.00000 0.00001 0.00004 0.00005 1.85156 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05937 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13708 0.00000 -0.00000 0.00000 0.00000 2.13708 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00001 0.00001 2.12867 A36 2.07768 -0.00000 -0.00000 -0.00001 -0.00001 2.07767 A37 2.06186 0.00000 0.00000 0.00001 0.00001 2.06187 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07296 0.00000 0.00000 0.00001 0.00001 2.07297 A40 2.04657 0.00000 -0.00000 0.00001 0.00001 2.04658 A41 2.08579 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-0.00000 2.10955 A60 2.06869 0.00000 -0.00000 0.00000 0.00000 2.06869 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 -0.00000 0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08068 0.00000 0.00000 0.00001 0.00001 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D4 3.13663 0.00000 0.00000 -0.00000 -0.00000 3.13663 D5 -2.88432 -0.00000 -0.00001 -0.00004 -0.00006 -2.88438 D6 -0.78184 -0.00000 -0.00002 -0.00006 -0.00008 -0.78191 D7 1.29796 0.00000 -0.00001 -0.00001 -0.00002 1.29794 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13611 -0.00000 -0.00000 -0.00001 -0.00001 3.13610 D10 -0.00444 0.00000 0.00000 0.00001 0.00001 -0.00443 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D12 -0.00378 0.00000 -0.00000 0.00001 0.00001 -0.00377 D13 -3.11435 0.00000 0.00000 0.00002 0.00002 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00001 -0.00000 0.00101 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00001 -0.00001 0.00545 D17 -3.13790 -0.00000 0.00000 -0.00000 0.00000 -3.13790 D18 3.11279 -0.00000 -0.00000 -0.00002 -0.00002 3.11276 D19 -0.03057 -0.00000 -0.00000 -0.00001 -0.00001 -0.03059 D20 1.78163 -0.00000 -0.00000 -0.00001 -0.00002 1.78161 D21 -0.33478 0.00000 -0.00000 -0.00000 -0.00001 -0.33479 D22 -2.41188 -0.00000 -0.00000 -0.00001 -0.00001 -2.41189 D23 -1.32231 -0.00000 0.00000 -0.00001 -0.00000 -1.32232 D24 2.84446 0.00000 0.00000 0.00000 0.00001 2.84447 D25 0.76736 -0.00000 0.00000 0.00000 0.00000 0.76736 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07971 -0.00000 -0.00000 -0.00000 -0.00001 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00001 -0.00000 -0.00887 D29 -3.14103 -0.00000 -0.00000 -0.00001 -0.00001 -3.14104 D30 1.14109 0.00000 -0.00001 0.00006 0.00005 1.14114 D31 -0.97572 0.00000 -0.00001 0.00007 0.00006 -0.97566 D32 -3.02491 -0.00000 -0.00002 0.00005 0.00003 -3.02488 D33 -3.05049 0.00000 -0.00001 0.00006 0.00005 -3.05045 D34 1.11589 0.00000 -0.00001 0.00006 0.00005 1.11594 D35 -0.93330 -0.00000 -0.00002 0.00004 0.00003 -0.93328 D36 -0.96192 0.00000 -0.00001 0.00006 0.00005 -0.96187 D37 -3.07872 0.00000 -0.00001 0.00007 0.00006 -3.07866 D38 1.15527 -0.00000 -0.00002 0.00005 0.00003 1.15530 D39 -0.04210 -0.00000 -0.00000 -0.00004 -0.00004 -0.04214 D40 -3.12975 -0.00000 -0.00001 -0.00003 -0.00004 -3.12979 D41 2.00242 0.00000 -0.00001 -0.00004 -0.00005 2.00238 D42 -1.08522 0.00000 -0.00001 -0.00003 -0.00004 -1.08527 D43 -2.18286 -0.00000 -0.00001 -0.00006 -0.00007 -2.18292 D44 1.01268 -0.00000 -0.00001 -0.00005 -0.00006 1.01262 D45 0.11147 -0.00000 0.00002 0.00004 0.00006 0.11153 D46 -3.02605 -0.00000 0.00001 0.00002 0.00003 -3.02601 D47 -1.93260 -0.00000 0.00002 0.00005 0.00008 -1.93252 D48 1.21307 -0.00000 0.00002 0.00003 0.00005 1.21312 D49 2.25150 0.00000 0.00002 0.00007 0.00009 2.25159 D50 -0.88602 0.00000 0.00002 0.00005 0.00006 -0.88596 D51 -3.11139 0.00000 -0.00000 -0.00000 -0.00001 -3.11140 D52 -0.02723 -0.00000 0.00000 -0.00001 -0.00001 -0.02724 D53 -0.02159 -0.00000 -0.00000 -0.00001 -0.00001 -0.02160 D54 3.06258 -0.00000 0.00000 -0.00002 -0.00001 3.06257 D55 0.05304 0.00000 0.00000 -0.00000 -0.00000 0.05304 D56 -3.12629 -0.00000 0.00001 -0.00000 0.00000 -3.12629 D57 -3.03558 0.00000 -0.00000 0.00000 0.00000 -3.03558 D58 0.06826 -0.00000 0.00001 0.00000 0.00001 0.06827 D59 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D60 -0.05241 0.00000 -0.00000 0.00001 0.00001 -0.05239 D61 0.05269 0.00000 -0.00001 0.00001 -0.00000 0.05269 D62 -3.13877 0.00000 -0.00000 0.00002 0.00001 -3.13876 D63 -3.10964 -0.00000 0.00000 0.00000 0.00000 -3.10963 D64 0.08337 -0.00000 0.00000 -0.00001 -0.00001 0.08336 D65 0.08256 -0.00000 0.00000 -0.00001 -0.00001 0.08254 D66 -3.00763 -0.00000 -0.00000 -0.00002 -0.00002 -3.00765 D67 -0.03634 0.00000 0.00000 0.00001 0.00001 -0.03633 D68 3.05134 0.00000 0.00000 0.00002 0.00002 3.05136 D69 3.06424 -0.00000 0.00000 -0.00000 -0.00000 3.06424 D70 -0.03880 0.00000 -0.00000 -0.00000 -0.00001 -0.03881 D71 0.07770 -0.00000 -0.00001 -0.00004 -0.00006 0.07765 D72 -3.12263 -0.00000 -0.00001 -0.00003 -0.00004 -3.12267 D73 -3.06790 -0.00000 -0.00001 -0.00002 -0.00003 -3.06793 D74 0.01496 -0.00000 -0.00000 -0.00002 -0.00002 0.01494 D75 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D76 3.13523 0.00000 0.00000 0.00001 0.00001 3.13524 D77 -3.13062 -0.00000 -0.00000 0.00000 0.00000 -3.13062 D78 0.00099 -0.00000 0.00000 0.00001 0.00001 0.00100 D79 -3.08444 -0.00000 -0.00004 0.00003 -0.00002 -3.08446 D80 0.05746 -0.00000 -0.00004 0.00003 -0.00001 0.05744 D81 0.06768 -0.00000 -0.00005 0.00002 -0.00002 0.06766 D82 -3.07360 -0.00000 -0.00004 0.00002 -0.00002 -3.07362 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00761 0.00000 -0.00000 0.00000 0.00000 0.00761 D85 0.00241 -0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13429 -0.00000 -0.00000 0.00000 -0.00000 -3.13429 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 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D93 3.13600 0.00000 0.00000 -0.00000 0.00000 3.13600 D94 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 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 -0.00023 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 0.000519 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-5.620911D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190513 5.354102 7.722178 2 9 0 -0.344657 7.429241 1.436414 3 9 0 2.935445 10.161289 4.811828 4 8 0 2.705948 5.928570 5.037239 5 1 0 1.759596 5.737564 4.981057 6 7 0 5.192494 6.072604 1.650290 7 7 0 4.919250 8.139551 2.530223 8 7 0 4.746508 7.191410 3.479059 9 7 0 1.871260 7.726632 8.747190 10 7 0 -0.085132 9.145830 15.957043 11 6 0 5.184455 7.418015 1.456069 12 6 0 4.908872 5.969397 2.936345 13 6 0 4.399321 7.547473 4.832456 14 6 0 2.894589 7.320971 5.129487 15 6 0 2.003283 8.103133 4.109770 16 6 0 1.188526 7.401982 3.214860 17 6 0 0.434568 8.117159 2.295741 18 6 0 0.418791 9.513310 2.279277 19 6 0 1.253165 10.205534 3.141798 20 6 0 2.035631 9.495657 4.013537 21 6 0 2.541485 7.843344 6.467341 22 6 0 2.191615 7.121817 7.591962 23 6 0 1.765829 5.502194 9.344318 24 6 0 1.638436 6.848879 9.729025 25 6 0 1.271373 7.318912 11.073992 26 6 0 1.087536 6.426615 12.139321 27 6 0 0.738625 6.892084 13.397545 28 6 0 0.568981 8.267562 13.606976 29 6 0 0.752605 9.169301 12.548618 30 6 0 1.100914 8.693350 11.295361 31 6 0 0.208365 8.751777 14.903163 32 1 0 5.385832 7.880654 0.499116 33 1 0 4.813247 5.058783 3.509576 34 1 0 1.163219 6.319390 3.177540 35 1 0 -0.289944 10.011677 1.617560 36 1 0 2.551247 8.921191 6.593087 37 1 0 1.619416 4.619130 9.951718 38 1 0 1.218976 5.359227 12.000074 39 1 0 0.598469 6.196882 14.217815 40 1 0 0.621218 10.233115 12.713603 41 1 0 1.244131 9.382768 10.471073 42 1 0 4.654461 8.595483 4.973388 43 1 0 4.976538 6.932440 5.526967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088308 0.000000 3 F 5.668696 5.442111 0.000000 4 O 2.793668 4.952186 4.244926 0.000000 5 H 2.801156 4.455799 4.580460 0.967069 0.000000 6 N 6.811458 5.704932 5.639764 4.204174 4.794899 7 N 6.493160 5.423069 3.637119 4.009024 4.664713 8 N 5.283263 5.490803 3.725105 2.861219 3.645725 9 N 2.604126 7.645010 4.748381 4.206360 4.260589 10 N 9.347126 14.624045 11.591844 11.721050 11.640084 11 C 7.244829 5.529158 4.883106 4.602850 5.194143 12 C 5.538253 5.655130 4.998381 3.044387 3.761985 13 C 4.247376 5.835443 2.995896 2.351659 3.204061 14 C 3.329615 4.913576 2.858319 1.408146 1.953822 15 C 4.543315 3.621296 2.365971 2.466305 2.532675 16 C 5.051109 2.348247 3.635355 2.791877 2.493163 17 C 6.337511 1.348653 4.094331 4.179103 3.824800 18 C 7.075533 2.374155 3.628669 5.068314 4.832559 19 C 6.737573 3.628935 2.370870 4.898541 4.858200 20 C 5.561518 4.071536 1.374773 3.771128 3.890444 21 C 2.809648 5.814768 2.875552 2.395538 2.693455 22 C 1.772505 6.664679 4.185788 2.866180 2.986573 23 C 1.683338 8.408484 6.604440 4.429057 4.369608 24 C 2.562535 8.546161 6.069029 4.898919 4.877796 25 C 3.992487 9.772749 7.075517 6.358729 6.313705 26 C 4.677392 10.844753 8.429396 7.301156 7.222686 27 C 6.056662 12.022092 9.446071 8.642536 8.556434 28 C 6.763762 12.233565 9.302741 9.136625 9.067797 29 C 6.318058 11.301012 8.099800 8.410631 8.370115 30 C 5.010533 10.044226 6.896126 7.027391 7.002925 31 C 8.187775 13.542831 10.547926 10.561481 10.485227 32 H 8.292535 5.824156 5.459412 5.620229 6.150628 33 H 4.971112 6.043264 5.590847 2.744265 3.456991 34 H 4.758240 2.556752 4.535623 2.447700 1.986671 35 H 8.069203 2.589359 4.541901 6.110756 5.812209 36 H 3.758869 6.099463 2.204163 3.376445 3.655248 37 H 2.416027 9.179581 7.672413 5.200700 5.096863 38 H 4.386833 10.877537 8.813453 7.142570 7.049964 39 H 6.740786 12.875264 10.471417 9.423186 9.320777 40 H 7.154144 11.660601 8.234006 9.044433 9.016549 41 H 4.968120 9.378997 5.957658 6.602647 6.610105 42 H 4.912579 6.233898 2.330851 3.303515 4.067924 43 H 3.882272 6.730122 3.886252 2.530449 3.474833 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352442 0.000000 9 N 8.008270 6.936240 6.025506 0.000000 10 N 15.555746 14.364398 13.522743 7.604181 0.000000 11 C 1.359380 1.320892 2.082219 8.014547 15.525210 12 C 1.320997 2.207852 1.346928 6.788290 14.302740 13 C 3.595906 2.433343 1.441875 4.663511 12.100475 14 C 4.352425 3.394923 2.484010 3.781473 11.377381 15 C 4.510339 3.316499 2.958770 4.654551 12.075039 16 C 4.499654 3.864070 3.573986 5.583744 12.923870 17 C 5.218685 4.490864 4.566189 6.621011 13.709829 18 C 5.917966 4.712146 5.055673 6.865550 13.691977 19 C 5.901188 4.252351 4.626244 6.160148 12.928438 20 C 5.221878 3.514898 3.597788 5.056079 12.135375 21 C 5.776448 4.608948 3.770540 2.379188 9.932272 22 C 6.738664 5.839262 4.842344 1.342751 8.902516 23 C 8.441887 7.958115 6.792581 2.305602 7.773691 24 C 8.860016 8.015755 6.988527 1.337406 6.858198 25 C 10.282734 9.326116 8.353193 2.437233 5.387200 26 C 11.269240 10.485750 9.432557 3.716291 4.831592 27 C 12.589936 11.710358 10.701827 4.858512 3.508415 28 C 13.006040 11.901080 11.008386 5.060243 2.592688 29 C 12.168636 10.899063 10.105455 4.217053 3.509945 30 C 10.799848 9.576744 8.754471 2.832163 4.831431 31 C 14.410349 13.253562 12.391112 6.458494 1.162790 32 H 2.152121 2.100029 3.124716 8.966976 16.446264 33 H 2.151420 3.234424 2.133889 6.573074 13.987048 34 H 4.316069 4.223716 3.700174 5.788148 13.147732 35 H 6.750888 5.610126 6.065058 7.792552 14.367060 36 H 6.286643 4.767103 4.184314 2.555291 9.730602 37 H 9.153861 8.852166 7.634831 3.342287 7.711059 38 H 11.109265 10.540413 9.402557 4.075700 5.629979 39 H 13.381450 12.611222 11.554921 5.821329 3.491206 40 H 12.672936 11.249770 10.561572 4.855666 3.492995 41 H 10.215330 8.837940 8.121389 2.471406 5.649685 42 H 4.206825 2.499409 2.052539 4.768930 11.975279 43 H 3.976754 3.231234 2.076995 4.543494 11.802800 11 12 13 14 15 11 C 0.000000 12 C 2.089416 0.000000 13 C 3.468888 2.518968 0.000000 14 C 4.329770 3.270162 1.550403 0.000000 15 C 4.198973 3.791069 2.563597 1.563978 0.000000 16 C 4.365896 3.996354 3.598192 2.565738 1.398680 17 C 4.873939 5.004263 4.741174 3.836110 2.398284 18 C 5.270625 5.757767 5.121313 4.365733 2.801770 19 C 5.105584 5.599219 4.452180 3.868577 2.433051 20 C 4.557668 4.674437 3.170659 2.590833 1.396220 21 C 5.681465 4.645872 2.492377 1.478989 2.432137 22 C 6.833301 5.512379 3.559498 2.568582 3.622721 23 C 8.808055 7.152559 5.610289 4.727244 5.849936 24 C 9.018867 7.590107 5.664531 4.791298 5.769080 25 C 10.383953 9.015202 6.985204 6.162140 7.046352 26 C 11.484751 9.975290 8.100279 7.294044 8.253665 27 C 12.753073 11.299513 9.337611 8.555285 9.451389 28 C 13.025701 11.746428 9.601159 8.841511 9.606310 29 C 12.072819 10.950330 8.687234 7.940272 8.597387 30 C 10.729094 9.580897 7.345860 6.566482 7.266040 31 C 14.400165 13.154510 10.974225 10.236588 10.960830 32 H 1.081825 3.133765 4.456685 5.287710 4.952571 33 H 3.149708 1.080257 2.848671 3.379771 4.186191 34 H 4.510075 3.769692 3.836573 2.794800 2.180940 35 H 6.059885 6.716168 6.196536 5.451127 3.887485 36 H 5.965089 5.257684 2.898672 2.195613 2.671394 37 H 9.629087 7.865061 6.519962 5.672734 6.812780 38 H 11.451623 9.805040 8.141116 7.339010 8.390533 39 H 13.615602 12.079026 10.215456 9.441051 10.381708 40 H 12.469162 11.496001 9.143261 8.436090 8.970667 41 H 10.032782 9.047295 6.716959 5.958822 6.532989 42 H 3.746847 3.333256 1.087788 2.178509 2.831429 43 H 4.105024 2.764661 1.092608 2.154869 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434237 1.396337 0.000000 19 C 2.805249 2.397337 1.385387 0.000000 20 C 2.395610 2.722955 2.371105 1.369711 0.000000 21 C 3.550202 4.681487 4.983422 4.277727 3.001196 22 C 4.499300 5.668145 6.089889 5.494903 4.297042 23 C 6.443037 7.634968 8.235190 7.800993 6.666165 24 C 6.553067 7.636199 8.005339 7.403183 6.311101 25 C 7.860007 8.854102 9.104355 8.441127 7.427808 26 C 8.978171 10.009015 10.353520 9.760281 8.737635 27 C 10.205365 11.173330 11.427554 10.789998 9.824481 28 C 10.446490 11.313034 11.396982 10.665074 9.782298 29 C 9.509600 10.311626 10.280522 9.476952 8.637145 30 C 8.183507 9.042630 9.078953 8.294002 7.385279 31 C 11.806739 12.625411 12.648585 11.896837 11.066897 32 H 5.022128 5.272458 5.523227 5.428422 5.116956 33 H 4.326204 5.477216 6.377122 6.268851 5.258800 34 H 1.083531 2.130840 3.400320 3.887350 3.398333 35 H 3.398198 2.138702 1.090204 2.177629 3.378651 36 H 3.946825 4.857364 4.848395 3.904607 2.692573 37 H 7.301724 8.500238 9.179370 8.815728 7.695176 38 H 9.019631 10.119069 10.601442 10.097372 9.031154 39 H 11.084469 12.076845 12.391919 11.797291 10.820103 40 H 9.927904 10.632213 10.461083 9.592684 8.845087 41 H 7.521916 8.312233 8.234303 7.375317 6.506841 42 H 4.065658 5.020566 5.103091 4.185188 2.930853 43 H 4.462661 5.698585 6.162908 5.501425 4.184434 21 22 23 24 25 21 C 0.000000 22 C 1.381225 0.000000 23 C 3.789409 2.423886 0.000000 24 C 3.527469 2.224307 1.406339 0.000000 25 C 4.807229 3.606969 2.556702 1.471259 0.000000 26 C 6.024322 4.730832 3.021040 2.508252 1.401755 27 C 7.223775 5.989053 4.406313 3.777508 2.421756 28 C 7.419241 6.334515 5.220150 4.265549 2.794513 29 C 6.476125 5.552601 4.974117 3.757547 2.422310 30 C 5.109553 4.168274 3.798968 2.478792 1.402548 31 C 8.799534 7.748788 6.624669 5.695422 4.224410 32 H 6.611460 7.815837 9.848811 10.014926 11.361000 33 H 4.654359 5.272091 6.597543 7.208704 8.652944 34 H 3.878769 4.603109 6.249808 6.590004 7.960195 35 H 6.019887 7.085401 9.179566 8.917276 9.955541 36 H 1.085201 2.089218 4.458216 3.868049 4.927868 37 H 4.835974 3.487019 1.081746 2.240923 2.944394 38 H 6.207334 4.846050 2.715240 2.748213 2.168119 39 H 8.158186 6.877176 5.059279 4.653587 3.405198 40 H 6.958033 6.194960 5.919783 4.625526 3.406407 41 H 4.481386 3.781389 4.074383 2.669588 2.150292 42 H 2.694861 3.885130 6.084214 5.896025 7.091706 43 H 2.764694 3.472156 5.189068 5.367234 6.681849 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410808 1.401635 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385101 0.000000 31 C 3.717276 2.450820 1.429898 2.452428 3.717028 32 H 12.493356 13.745664 13.970245 12.973739 11.643878 33 H 9.498652 10.850598 11.413481 10.727976 9.360018 34 H 8.962743 10.244841 10.626460 9.803454 8.458049 35 H 11.200785 12.229386 12.146020 11.012927 9.865714 36 H 6.255084 7.328269 7.317872 6.226156 4.926130 37 H 2.887128 4.220881 5.270236 5.310302 4.321283 38 H 1.084428 2.129158 3.385712 3.877508 3.409829 39 H 2.147580 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159685 1.084519 2.147649 41 H 3.398001 3.875988 3.396086 2.145544 1.084093 42 H 8.293223 9.444669 9.557067 8.540367 7.252904 43 H 7.687876 8.939102 9.300305 8.494042 7.169075 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831873 4.165775 0.000000 34 H 12.013263 5.238507 3.875832 0.000000 35 H 13.354509 6.164950 7.358902 4.263591 0.000000 36 H 8.635691 6.801035 5.435337 4.512423 5.832444 37 H 6.602018 10.685275 7.203821 6.999177 10.108581 38 H 4.578062 12.489688 9.224836 8.874803 11.476878 39 H 2.673830 14.627257 11.563996 11.055389 13.195013 40 H 2.675627 13.320260 11.360499 10.322186 11.135593 41 H 4.595039 10.901833 8.938561 7.911161 9.007420 42 H 10.880838 4.589662 3.830954 4.538110 6.141199 43 H 10.675136 5.132827 2.758101 4.520734 7.245757 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610449 2.214466 0.000000 39 H 8.328966 4.661676 2.450525 0.000000 40 H 6.550334 6.335711 4.961978 4.307475 0.000000 41 H 4.118298 4.806538 4.304342 4.960325 2.477913 42 H 2.674513 7.057383 8.464646 10.376117 8.880305 43 H 3.312670 6.016651 7.648228 9.759067 9.028345 41 42 43 41 H 0.000000 42 H 6.517262 0.000000 43 H 6.661768 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): 0.3149010 0.0583596 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6003152967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000013 -0.000009 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2802 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 0.000000088 0.000000674 -0.000001277 2 9 -0.000002086 0.000000662 0.000000851 3 9 -0.000000233 0.000000059 -0.000000887 4 8 -0.000001058 0.000001564 0.000000115 5 1 -0.000000833 -0.000000206 -0.000000220 6 7 -0.000001307 0.000000065 0.000000218 7 7 -0.000001976 0.000000122 0.000000434 8 7 0.000000095 0.000000552 -0.000000084 9 7 -0.000000329 0.000000454 0.000002570 10 7 0.000002502 0.000000230 0.000000669 11 6 -0.000000986 -0.000002860 -0.000000992 12 6 -0.000002674 -0.000001084 -0.000001776 13 6 0.000001923 0.000001007 -0.000002049 14 6 -0.000000777 -0.000004816 0.000000921 15 6 -0.000002468 0.000004763 -0.000003591 16 6 -0.000001131 -0.000001619 0.000000886 17 6 0.000000068 0.000000437 0.000001409 18 6 -0.000001200 0.000001649 -0.000000216 19 6 -0.000000388 -0.000000422 -0.000000535 20 6 0.000000336 -0.000001015 0.000002951 21 6 0.000000383 0.000001452 0.000002145 22 6 0.000000574 -0.000002218 -0.000003059 23 6 -0.000000614 -0.000000804 0.000002337 24 6 0.000001641 0.000001022 -0.000003156 25 6 0.000000727 -0.000000792 0.000000880 26 6 0.000000549 0.000000157 0.000001857 27 6 0.000001784 -0.000001379 -0.000000712 28 6 0.000001457 0.000001021 0.000001173 29 6 0.000002070 -0.000000157 -0.000000488 30 6 0.000001029 0.000001742 0.000001191 31 6 0.000002584 -0.000000041 -0.000000126 32 1 -0.000001583 -0.000000298 -0.000000410 33 1 -0.000001202 -0.000000693 -0.000001274 34 1 -0.000000738 0.000000692 -0.000000405 35 1 0.000000044 0.000001135 0.000000751 36 1 0.000000320 -0.000000534 -0.000000113 37 1 0.000000103 0.000000309 0.000000017 38 1 0.000000602 0.000000246 0.000000179 39 1 0.000001440 0.000000126 0.000000338 40 1 0.000002078 0.000000274 0.000000431 41 1 0.000001324 -0.000000108 0.000000468 42 1 -0.000000964 -0.000000720 -0.000000472 43 1 -0.000001175 -0.000000647 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004816 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002820 RMS 0.000000517 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= -5.96D-10 DEPred=-5.62D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.97D-04 DXMaxT set to 1.36D-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 --- 0.00038 0.00290 0.00456 0.00658 0.01147 Eigenvalues --- 0.01187 0.01500 0.01541 0.01674 0.01786 Eigenvalues --- 0.01808 0.01858 0.02011 0.02062 0.02065 Eigenvalues --- 0.02078 0.02127 0.02131 0.02135 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02209 0.02239 Eigenvalues --- 0.02298 0.02339 0.02394 0.02479 0.02507 Eigenvalues --- 0.02527 0.02831 0.03912 0.04787 0.04846 Eigenvalues --- 0.05509 0.06188 0.06633 0.07164 0.07355 Eigenvalues --- 0.07698 0.08458 0.09542 0.11395 0.12760 Eigenvalues --- 0.14884 0.15746 0.15924 0.15951 0.15985 Eigenvalues --- 0.16003 0.16005 0.16011 0.16020 0.16099 Eigenvalues --- 0.16307 0.16711 0.19365 0.21474 0.22043 Eigenvalues --- 0.22361 0.22996 0.23283 0.23642 0.23817 Eigenvalues --- 0.23904 0.23955 0.24314 0.24900 0.25044 Eigenvalues --- 0.25102 0.25189 0.25559 0.25847 0.26625 Eigenvalues --- 0.27631 0.28096 0.32014 0.32734 0.34327 Eigenvalues --- 0.34524 0.34771 0.34969 0.35220 0.35317 Eigenvalues --- 0.35359 0.35386 0.35446 0.35532 0.35780 Eigenvalues --- 0.35849 0.35896 0.36532 0.37697 0.39497 Eigenvalues --- 0.40238 0.40901 0.41387 0.41728 0.42375 Eigenvalues --- 0.43133 0.44259 0.45190 0.45530 0.46464 Eigenvalues --- 0.46552 0.46607 0.47018 0.47300 0.48944 Eigenvalues --- 0.49089 0.50828 0.51488 0.52094 0.52187 Eigenvalues --- 0.53654 0.54247 0.55067 0.56600 0.57918 Eigenvalues --- 0.60891 0.66116 1.26802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.11397205D-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= 3.84312700D-04 Quartic linear search produced a step of 0.11564. Iteration 1 RMS(Cart)= 0.00016735 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34955 -0.00000 -0.00000 -0.00001 -0.00001 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54858 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00001 -0.00001 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66101 -0.00000 -0.00000 -0.00001 -0.00001 2.66100 R7 2.56886 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55575 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53743 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 -0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92984 0.00000 0.00000 0.00000 0.00001 2.92984 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95549 0.00000 -0.00000 0.00001 0.00001 2.95550 R22 2.79488 0.00000 -0.00000 0.00000 0.00000 2.79488 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61014 -0.00000 -0.00000 0.00000 -0.00000 2.61014 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65032 0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90731 0.00000 -0.00000 0.00000 -0.00000 1.90731 A3 1.78764 -0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25398 A8 1.95791 -0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14159 0.00000 0.00000 0.00000 0.00001 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87868 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A24 1.93385 -0.00000 -0.00000 -0.00001 -0.00001 1.93384 A25 1.93202 -0.00000 -0.00000 -0.00001 -0.00001 1.93201 A26 1.85156 0.00000 0.00001 0.00001 0.00001 1.85157 A27 2.09259 -0.00000 -0.00000 -0.00001 -0.00001 2.09259 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05937 0.00000 0.00000 0.00001 0.00001 2.05937 A30 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A31 2.13708 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12868 A36 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A37 2.06187 0.00000 0.00000 0.00001 0.00001 2.06188 A38 2.14243 -0.00000 -0.00000 -0.00000 -0.00000 2.14243 A39 2.07297 0.00000 0.00000 0.00001 0.00001 2.07298 A40 2.04658 0.00000 0.00000 0.00001 0.00001 2.04659 A41 2.08579 -0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15020 -0.00000 -0.00000 -0.00001 -0.00001 2.15019 A43 2.23001 -0.00000 -0.00000 -0.00000 -0.00000 2.23000 A44 2.04145 0.00000 0.00000 0.00000 0.00001 2.04146 A45 2.01172 0.00000 -0.00000 -0.00000 -0.00000 2.01172 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19068 0.00000 0.00000 0.00000 0.00001 2.19069 A48 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 -0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23425 0.00000 0.00000 0.00001 0.00001 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 0.00000 1.99531 A53 2.10003 0.00000 -0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18781 A55 2.12247 0.00000 -0.00000 0.00000 0.00000 2.12248 A56 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A57 2.08049 -0.00000 -0.00000 -0.00000 -0.00000 2.08048 A58 2.10493 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10955 -0.00000 -0.00000 0.00000 0.00000 2.10956 A60 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 -0.00000 -0.00000 -0.00000 2.09711 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 -0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 0.00001 0.00001 3.08070 D3 0.00175 -0.00000 0.00000 0.00001 0.00001 0.00176 D4 3.13663 0.00000 -0.00000 0.00002 0.00002 3.13666 D5 -2.88438 0.00000 -0.00001 -0.00000 -0.00001 -2.88438 D6 -0.78191 -0.00000 -0.00001 -0.00001 -0.00002 -0.78193 D7 1.29794 0.00000 -0.00000 0.00000 0.00000 1.29794 D8 0.00211 0.00000 -0.00000 0.00001 0.00001 0.00212 D9 3.13610 0.00000 -0.00000 0.00001 0.00001 3.13611 D10 -0.00443 -0.00000 0.00000 -0.00002 -0.00002 -0.00445 D11 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13902 D12 -0.00377 -0.00000 0.00000 -0.00002 -0.00002 -0.00379 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00102 D15 -3.13312 0.00000 -0.00000 0.00001 0.00001 -3.13311 D16 0.00545 0.00000 -0.00000 0.00003 0.00003 0.00547 D17 -3.13790 0.00000 0.00000 0.00001 0.00001 -3.13790 D18 3.11276 0.00000 -0.00000 0.00001 0.00001 3.11277 D19 -0.03059 -0.00000 -0.00000 -0.00001 -0.00001 -0.03060 D20 1.78161 0.00000 -0.00000 -0.00000 -0.00000 1.78161 D21 -0.33479 0.00000 -0.00000 -0.00000 -0.00000 -0.33479 D22 -2.41189 -0.00000 -0.00000 -0.00001 -0.00001 -2.41190 D23 -1.32232 0.00000 -0.00000 0.00002 0.00002 -1.32230 D24 2.84447 0.00000 0.00000 0.00002 0.00002 2.84449 D25 0.76736 -0.00000 0.00000 0.00001 0.00001 0.76738 D26 0.01007 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D27 -3.07972 0.00000 -0.00000 -0.00001 -0.00001 -3.07974 D28 -0.00887 -0.00000 -0.00000 0.00001 0.00001 -0.00885 D29 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D30 1.14114 -0.00000 0.00001 -0.00004 -0.00003 1.14110 D31 -0.97566 -0.00000 0.00001 -0.00004 -0.00003 -0.97569 D32 -3.02488 -0.00000 0.00000 -0.00004 -0.00004 -3.02491 D33 -3.05045 0.00000 0.00001 -0.00004 -0.00003 -3.05048 D34 1.11594 0.00000 0.00001 -0.00003 -0.00003 1.11591 D35 -0.93328 -0.00000 0.00000 -0.00004 -0.00003 -0.93331 D36 -0.96187 -0.00000 0.00001 -0.00004 -0.00003 -0.96190 D37 -3.07866 -0.00000 0.00001 -0.00003 -0.00003 -3.07869 D38 1.15530 -0.00000 0.00000 -0.00003 -0.00003 1.15527 D39 -0.04214 0.00000 -0.00000 -0.00001 -0.00001 -0.04216 D40 -3.12979 0.00000 -0.00000 -0.00001 -0.00002 -3.12980 D41 2.00238 0.00000 -0.00001 -0.00001 -0.00002 2.00236 D42 -1.08527 0.00000 -0.00001 -0.00001 -0.00002 -1.08528 D43 -2.18292 -0.00000 -0.00001 -0.00002 -0.00002 -2.18295 D44 1.01262 -0.00000 -0.00001 -0.00002 -0.00003 1.01259 D45 0.11153 -0.00000 0.00001 -0.00001 0.00000 0.11153 D46 -3.02601 -0.00000 0.00000 0.00000 0.00001 -3.02601 D47 -1.93252 -0.00000 0.00001 -0.00001 0.00000 -1.93252 D48 1.21312 -0.00000 0.00001 0.00000 0.00001 1.21312 D49 2.25159 0.00000 0.00001 0.00000 0.00001 2.25160 D50 -0.88596 0.00000 0.00001 0.00001 0.00002 -0.88594 D51 -3.11140 0.00000 -0.00000 0.00000 0.00000 -3.11140 D52 -0.02724 -0.00000 -0.00000 -0.00001 -0.00001 -0.02724 D53 -0.02160 0.00000 -0.00000 0.00000 0.00000 -0.02160 D54 3.06257 -0.00000 -0.00000 -0.00001 -0.00001 3.06256 D55 0.05304 0.00000 -0.00000 0.00001 0.00001 0.05305 D56 -3.12629 -0.00000 0.00000 -0.00001 -0.00001 -3.12630 D57 -3.03558 0.00000 0.00000 0.00001 0.00001 -3.03557 D58 0.06827 -0.00000 0.00000 -0.00001 -0.00001 0.06826 D59 3.13906 0.00000 -0.00000 0.00001 0.00001 3.13907 D60 -0.05239 0.00000 0.00000 0.00001 0.00001 -0.05238 D61 0.05269 0.00000 -0.00000 0.00002 0.00002 0.05271 D62 -3.13876 0.00000 0.00000 0.00002 0.00002 -3.13874 D63 -3.10963 -0.00000 0.00000 -0.00001 -0.00001 -3.10964 D64 0.08336 -0.00000 -0.00000 -0.00001 -0.00001 0.08335 D65 0.08254 -0.00000 -0.00000 -0.00001 -0.00001 0.08253 D66 -3.00765 -0.00000 -0.00000 -0.00001 -0.00002 -3.00766 D67 -0.03633 -0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05136 0.00000 0.00000 0.00000 0.00000 3.05137 D69 3.06424 -0.00000 -0.00000 -0.00001 -0.00001 3.06423 D70 -0.03881 0.00000 -0.00000 0.00001 0.00001 -0.03879 D71 0.07765 0.00000 -0.00001 0.00001 0.00000 0.07765 D72 -3.12267 0.00000 -0.00000 0.00002 0.00002 -3.12265 D73 -3.06793 0.00000 -0.00000 0.00000 -0.00000 -3.06793 D74 0.01494 0.00000 -0.00000 0.00001 0.00001 0.01495 D75 0.00361 0.00000 0.00000 -0.00001 -0.00001 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13062 -0.00000 0.00000 -0.00003 -0.00003 -3.13065 D78 0.00100 -0.00000 0.00000 -0.00002 -0.00002 0.00098 D79 -3.08446 -0.00000 -0.00000 -0.00028 -0.00029 -3.08474 D80 0.05744 -0.00000 -0.00000 -0.00028 -0.00028 0.05717 D81 0.06766 -0.00000 -0.00000 -0.00030 -0.00030 0.06736 D82 -3.07362 -0.00000 -0.00000 -0.00029 -0.00029 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00761 -0.00000 0.00000 -0.00002 -0.00002 0.00759 D85 0.00241 0.00000 -0.00000 -0.00001 -0.00001 0.00240 D86 -3.13429 -0.00000 -0.00000 -0.00003 -0.00003 -3.13432 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D90 3.14068 -0.00000 0.00000 0.00001 0.00001 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13600 0.00000 0.00000 0.00002 0.00002 3.13602 D94 -0.00407 0.00000 0.00000 0.00002 0.00002 -0.00406 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13904 0.00000 -0.00000 0.00001 0.00001 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.001001 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-2.646955D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354107 7.722194 2 9 0 -0.344640 7.429127 1.436387 3 9 0 2.935307 10.161328 4.811829 4 8 0 2.705991 5.928592 5.037242 5 1 0 1.759644 5.737551 4.981073 6 7 0 5.192537 6.072618 1.650331 7 7 0 4.919199 8.139582 2.530191 8 7 0 4.746506 7.191468 3.479060 9 7 0 1.871271 7.726626 8.747197 10 7 0 -0.085159 9.145836 15.957033 11 6 0 5.184439 7.418019 1.456062 12 6 0 4.908907 5.969442 2.936387 13 6 0 4.399304 7.547561 4.832445 14 6 0 2.894580 7.320997 5.129487 15 6 0 2.003246 8.103127 4.109763 16 6 0 1.188532 7.401937 3.214844 17 6 0 0.434549 8.117081 2.295719 18 6 0 0.418714 9.513229 2.279247 19 6 0 1.253045 10.205488 3.141781 20 6 0 2.035530 9.495652 4.013539 21 6 0 2.541476 7.843360 6.467345 22 6 0 2.191650 7.121818 7.591970 23 6 0 1.765938 5.502186 9.344338 24 6 0 1.638480 6.848870 9.729035 25 6 0 1.271398 7.318902 11.073999 26 6 0 1.087261 6.426585 12.139261 27 6 0 0.738338 6.892056 13.397479 28 6 0 0.568980 8.267560 13.606977 29 6 0 0.752899 9.169319 12.548687 30 6 0 1.101218 8.693364 11.295434 31 6 0 0.208350 8.751779 14.903158 32 1 0 5.385798 7.880635 0.499095 33 1 0 4.813320 5.058841 3.509644 34 1 0 1.163283 6.319343 3.177513 35 1 0 -0.290025 10.011571 1.617515 36 1 0 2.551192 8.921207 6.593094 37 1 0 1.619587 4.619115 9.951744 38 1 0 1.218453 5.359173 11.999960 39 1 0 0.597947 6.196837 14.217694 40 1 0 0.621733 10.233152 12.713723 41 1 0 1.244661 9.382800 10.471200 42 1 0 4.654393 8.595588 4.973346 43 1 0 4.976550 6.932574 5.526974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088345 0.000000 3 F 5.668699 5.442112 0.000000 4 O 2.793673 4.952182 4.244932 0.000000 5 H 2.801164 4.455810 4.580462 0.967070 0.000000 6 N 6.811408 5.704929 5.639833 4.204144 4.794880 7 N 6.493143 5.423020 3.637191 4.008999 4.664694 8 N 5.283240 5.490789 3.725155 2.861204 3.645718 9 N 2.604124 7.645045 4.748375 4.206358 4.260583 10 N 9.347136 14.624076 11.591808 11.721050 11.640077 11 C 7.244797 5.529124 4.883186 4.602819 5.194121 12 C 5.538200 5.655125 4.998428 3.044355 3.761964 13 C 4.247372 5.835430 2.995912 2.351662 3.204066 14 C 3.329616 4.913576 2.858329 1.408143 1.953819 15 C 4.543334 3.621296 2.365972 2.466307 2.532681 16 C 5.051139 2.348247 3.635357 2.791874 2.493174 17 C 6.337543 1.348654 4.094331 4.179100 3.824809 18 C 7.075566 2.374153 3.628670 5.068313 4.832567 19 C 6.737591 3.628931 2.370868 4.898537 4.858199 20 C 5.561526 4.071541 1.374769 3.771128 3.890445 21 C 2.809649 5.814791 2.875554 2.395536 2.693455 22 C 1.772502 6.664713 4.185788 2.866177 2.986571 23 C 1.683340 8.408527 6.604442 4.429063 4.369613 24 C 2.562536 8.546197 6.069024 4.898920 4.877792 25 C 3.992492 9.772784 7.075504 6.358731 6.313700 26 C 4.677402 10.844673 8.429403 7.301161 7.222639 27 C 6.056672 12.022022 9.446067 8.642539 8.556391 28 C 6.763771 12.233598 9.302714 9.136626 9.067791 29 C 6.318063 11.301154 8.099751 8.410629 8.370146 30 C 5.010537 10.044382 6.896081 7.027391 7.002964 31 C 8.187785 13.542863 10.547893 10.561482 10.485221 32 H 8.292506 5.824113 5.459501 5.620197 6.150605 33 H 4.971047 6.043278 5.590885 2.744241 3.456977 34 H 4.758281 2.556750 4.535626 2.447698 1.986696 35 H 8.069244 2.589364 4.541898 6.110758 5.812221 36 H 3.758867 6.099490 2.204166 3.376445 3.655246 37 H 2.416026 9.179632 7.672415 5.200705 5.096869 38 H 4.386847 10.877364 8.813484 7.142580 7.049882 39 H 6.740796 12.875124 10.471425 9.423190 9.320711 40 H 7.154149 11.660821 8.233936 9.044431 9.016604 41 H 4.968123 9.379263 5.957589 6.602646 6.610185 42 H 4.912590 6.233862 2.330855 3.303517 4.067925 43 H 3.882260 6.730121 3.886252 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352442 0.000000 9 N 8.008250 6.936250 6.025499 0.000000 10 N 15.555722 14.364409 13.522734 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525211 12 C 1.320997 2.207852 1.346928 6.788258 14.302706 13 C 3.595905 2.433343 1.441874 4.663507 12.100469 14 C 4.352423 3.394923 2.484012 3.781471 11.377374 15 C 4.510361 3.316498 2.958781 4.654564 12.075035 16 C 4.499649 3.864032 3.573973 5.583770 12.923887 17 C 5.218697 4.490831 4.566183 6.621042 13.709848 18 C 5.918001 4.712138 5.055681 6.865585 13.691994 19 C 5.901240 4.252375 4.626267 6.160167 12.928432 20 C 5.221936 3.514939 3.597822 5.056081 12.135351 21 C 5.776442 4.608958 3.770539 2.379186 9.932262 22 C 6.738636 5.839261 4.842330 1.342753 8.902516 23 C 8.441844 7.958110 6.792565 2.305603 7.773704 24 C 8.859986 8.015761 6.988518 1.337406 6.858202 25 C 10.282708 9.326126 8.353186 2.437231 5.387203 26 C 11.269261 10.485816 9.432613 3.716298 4.831592 27 C 12.589951 11.710417 10.701873 4.858514 3.508417 28 C 13.006016 11.901091 11.008378 5.060240 2.592688 29 C 12.168571 10.899022 10.105391 4.217042 3.509945 30 C 10.799779 9.576698 8.754400 2.832150 4.831431 31 C 14.410325 13.253573 12.391103 6.458491 1.162790 32 H 2.152120 2.100029 3.124715 8.966985 16.446275 33 H 2.151417 3.234426 2.133893 6.573028 13.986998 34 H 4.316022 4.223647 3.700137 5.788184 13.147768 35 H 6.750920 5.610110 6.065062 7.792595 14.367089 36 H 6.286658 4.767135 4.184328 2.555284 9.730579 37 H 9.153802 8.852151 7.634805 3.342289 7.711087 38 H 11.109329 10.540528 9.402670 4.075717 5.629977 39 H 13.381492 12.611313 11.555003 5.821335 3.491207 40 H 12.672843 11.249692 10.561467 4.855651 3.492995 41 H 10.215223 8.837842 8.121261 2.471384 5.649684 42 H 4.206829 2.499414 2.052541 4.768943 11.975288 43 H 3.976750 3.231233 2.076992 4.543470 11.802778 11 12 13 14 15 11 C 0.000000 12 C 2.089415 0.000000 13 C 3.468887 2.518966 0.000000 14 C 4.329771 3.270153 1.550407 0.000000 15 C 4.198987 3.791080 2.563595 1.563982 0.000000 16 C 4.365872 3.996344 3.598180 2.565738 1.398680 17 C 4.873927 5.004267 4.741162 3.836110 2.398283 18 C 5.270642 5.757786 5.121306 4.365737 2.801771 19 C 5.105633 5.599250 4.452176 3.868578 2.433046 20 C 4.557727 4.674474 3.170662 2.590836 1.396219 21 C 5.681472 4.645854 2.492372 1.478989 2.432152 22 C 6.833292 5.512341 3.559490 2.568580 3.622737 23 C 8.808034 7.152511 5.610290 4.727248 5.849956 24 C 9.018860 7.590070 5.664531 4.791298 5.769093 25 C 10.383950 9.015168 6.985204 6.162138 7.046360 26 C 11.484796 9.975311 8.100356 7.294059 8.253645 27 C 12.753112 11.299527 9.337674 8.555294 9.451367 28 C 13.025702 11.746395 9.601156 8.841506 9.606311 29 C 12.072776 10.950248 8.687161 7.940253 8.597416 30 C 10.729046 9.580810 7.345779 6.566463 7.266078 31 C 14.400165 13.154476 10.974220 10.236582 10.960829 32 H 1.081825 3.133764 4.456684 5.287712 4.952584 33 H 3.149706 1.080257 2.848673 3.379764 4.186209 34 H 4.510008 3.769651 3.836555 2.794799 2.180943 35 H 6.059896 6.716184 6.196526 5.451133 3.887487 36 H 5.965120 5.257684 2.898673 2.195616 2.671410 37 H 9.629051 7.865001 6.519957 5.672736 6.812801 38 H 11.451711 9.805113 8.141261 7.339044 8.390494 39 H 13.615669 12.079072 10.215560 9.441068 10.381670 40 H 12.469089 11.495885 9.143139 8.436060 8.970714 41 H 10.032693 9.047161 6.716802 5.958789 6.533062 42 H 3.746852 3.333259 1.087788 2.178510 2.831409 43 H 4.105021 2.764659 1.092608 2.154871 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396335 0.000000 19 C 2.805244 2.397332 1.385386 0.000000 20 C 2.395613 2.722959 2.371112 1.369712 0.000000 21 C 3.550222 4.681509 4.983448 4.277743 3.001202 22 C 4.499327 5.668176 6.089924 5.494923 4.297049 23 C 6.443070 7.635005 8.235229 7.801014 6.666173 24 C 6.553093 7.636230 8.005372 7.403200 6.311102 25 C 7.860031 8.854129 9.104384 8.441138 7.427802 26 C 8.978128 10.008952 10.353463 9.760238 8.737605 27 C 10.205327 11.173274 11.427501 10.789953 9.824446 28 C 10.446510 11.313057 11.397005 10.665076 9.782281 29 C 9.509682 10.311737 10.280630 9.477008 8.637152 30 C 8.183602 9.042755 9.079076 8.294072 7.385296 31 C 11.806758 12.625432 12.648604 11.896834 11.066876 32 H 5.022100 5.272441 5.523245 5.428479 5.117021 33 H 4.326210 5.477233 6.377148 6.268880 5.258833 34 H 1.083531 2.130839 3.400319 3.887345 3.398336 35 H 3.398203 2.138706 1.090204 2.177626 3.378655 36 H 3.946847 4.857389 4.848426 3.904629 2.692582 37 H 7.301762 8.500282 9.179414 8.815753 7.695186 38 H 9.019537 10.118936 10.601322 10.097292 9.031113 39 H 11.084393 12.076735 12.391816 11.797215 10.820056 40 H 9.928028 10.632385 10.461252 9.592778 8.845108 41 H 7.522079 8.312450 8.234519 7.375451 6.506889 42 H 4.065627 5.020532 5.103059 4.185162 2.930834 43 H 4.462659 5.698582 6.162904 5.501418 4.184430 21 22 23 24 25 21 C 0.000000 22 C 1.381225 0.000000 23 C 3.789412 2.423888 0.000000 24 C 3.527469 2.224308 1.406341 0.000000 25 C 4.807226 3.606970 2.556708 1.471260 0.000000 26 C 6.024336 4.730843 3.021044 2.508257 1.401755 27 C 7.223783 5.989060 4.406319 3.777512 2.421757 28 C 7.419234 6.334516 5.220162 4.265553 2.794516 29 C 6.476102 5.552595 4.974130 3.757549 2.422311 30 C 5.109530 4.168266 3.798980 2.478793 1.402548 31 C 8.799525 7.748789 6.624682 5.695426 4.224413 32 H 6.611473 7.815834 9.848794 10.014926 11.361005 33 H 4.654333 5.272041 6.597480 7.208650 8.652893 34 H 3.878793 4.603144 6.249854 6.590043 7.960233 35 H 6.019916 7.085442 9.179615 8.917319 9.955581 36 H 1.085201 2.089216 4.458214 3.868043 4.927856 37 H 4.835976 3.487020 1.081746 2.240928 2.944408 38 H 6.207367 4.846072 2.715239 2.748221 2.168120 39 H 8.158202 6.877187 5.059283 4.653591 3.405200 40 H 6.958000 6.194949 5.919797 4.625527 3.406408 41 H 4.481346 3.781375 4.074397 2.669589 2.150292 42 H 2.694865 3.885138 6.084232 5.896045 7.091725 43 H 2.764672 3.472131 5.189057 5.367219 6.681833 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401635 0.000000 29 C 2.793209 2.430346 1.402488 0.000000 30 C 2.418786 2.791950 2.409941 1.385100 0.000000 31 C 3.717276 2.450822 1.429898 2.452429 3.717028 32 H 12.493404 13.745708 13.970255 12.973710 11.643844 33 H 9.498659 10.850596 11.413432 10.727877 9.359914 34 H 8.962712 10.244817 10.626498 9.803555 8.458160 35 H 11.200722 12.229327 12.146055 11.013065 9.865867 36 H 6.255094 7.328270 7.317853 6.226115 4.926088 37 H 2.887135 4.220894 5.270261 5.310331 4.321309 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147580 1.084340 2.159099 3.412513 3.876279 40 H 3.877716 3.412336 2.159685 1.084520 2.147649 41 H 3.398000 3.875986 3.396086 2.145543 1.084093 42 H 8.293331 9.444762 9.557081 8.540294 7.252821 43 H 7.687973 8.939180 9.300286 8.493922 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331077 0.000000 33 H 12.831824 4.165773 0.000000 34 H 12.013301 5.238434 3.875816 0.000000 35 H 13.354541 6.164960 7.358928 4.263595 0.000000 36 H 8.635669 6.801074 5.435325 4.512447 5.832478 37 H 6.602045 10.685243 7.203744 6.999228 10.108638 38 H 4.578060 12.489774 9.224898 8.874714 11.476737 39 H 2.673832 14.627326 11.564028 11.055325 13.194893 40 H 2.675627 13.320203 11.360368 10.322329 11.135809 41 H 4.595038 10.901762 8.938412 7.911338 9.007683 42 H 10.880849 4.589666 3.830961 4.538078 6.141163 43 H 10.675115 5.132823 2.758104 4.520733 7.245751 36 37 38 39 40 36 H 0.000000 37 H 5.536823 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328979 4.661683 2.450520 0.000000 40 H 6.550276 6.335744 4.961975 4.307474 0.000000 41 H 4.118228 4.806568 4.304342 4.960324 2.477912 42 H 2.674522 7.057395 8.464832 10.376259 8.880169 43 H 3.312648 6.016633 7.648427 9.759206 9.028157 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661530 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148998 0.0583595 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5992209478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000236 -0.000129 0.000067 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3406. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3406. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000000219 -0.000000150 2 9 -0.000001572 0.000000719 0.000000883 3 9 0.000000587 0.000000729 0.000000841 4 8 -0.000002515 0.000000262 0.000000210 5 1 0.000000380 0.000000024 -0.000000124 6 7 -0.000003110 -0.000000715 -0.000000004 7 7 0.000000203 -0.000000285 0.000000124 8 7 -0.000002902 0.000000155 -0.000000387 9 7 0.000000241 0.000000110 0.000001070 10 7 0.000002353 0.000000503 0.000001377 11 6 -0.000001148 -0.000000976 -0.000001208 12 6 0.000000660 -0.000001266 -0.000001452 13 6 0.000000573 -0.000000324 -0.000001628 14 6 0.000000462 -0.000001647 0.000000243 15 6 -0.000002259 0.000002411 -0.000002116 16 6 -0.000000926 -0.000000077 0.000000821 17 6 -0.000000682 -0.000000570 0.000000382 18 6 -0.000001197 0.000002195 0.000000731 19 6 0.000000504 0.000000219 0.000000689 20 6 -0.000001005 -0.000001631 -0.000001022 21 6 -0.000000392 0.000000497 0.000001547 22 6 -0.000000011 -0.000000423 -0.000001651 23 6 -0.000000731 0.000000266 0.000001093 24 6 0.000001439 -0.000000147 -0.000001932 25 6 0.000000659 -0.000000690 0.000001042 26 6 0.000000964 -0.000000255 0.000000693 27 6 0.000001486 -0.000000951 0.000000386 28 6 0.000001452 0.000000856 0.000001427 29 6 0.000001901 0.000000528 -0.000000258 30 6 0.000001104 0.000001140 0.000000881 31 6 0.000002845 -0.000000569 -0.000001300 32 1 -0.000001660 -0.000000378 -0.000000476 33 1 -0.000001304 -0.000000233 -0.000000952 34 1 -0.000000769 0.000000674 0.000000422 35 1 -0.000000148 0.000000649 0.000000637 36 1 0.000000426 -0.000000324 -0.000000413 37 1 0.000000190 0.000000331 -0.000000153 38 1 0.000000598 0.000000463 0.000000271 39 1 0.000001468 0.000000233 0.000000102 40 1 0.000002107 0.000000040 0.000000344 41 1 0.000001303 -0.000000062 0.000000412 42 1 -0.000000654 -0.000000942 -0.000000528 43 1 -0.000000956 -0.000000320 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001457 RMS 0.000000375 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.15D-10 DEPred=-2.65D-10 R= 8.13D-01 Trust test= 8.13D-01 RLast= 5.96D-04 DXMaxT set to 1.36D-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 --- 0.00037 0.00308 0.00468 0.00623 0.01146 Eigenvalues --- 0.01186 0.01508 0.01553 0.01708 0.01787 Eigenvalues --- 0.01809 0.01855 0.01950 0.02029 0.02064 Eigenvalues --- 0.02066 0.02125 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02180 0.02200 0.02206 0.02215 Eigenvalues --- 0.02294 0.02324 0.02393 0.02472 0.02491 Eigenvalues --- 0.02523 0.03569 0.03959 0.04769 0.04893 Eigenvalues --- 0.05512 0.06182 0.06634 0.07108 0.07300 Eigenvalues --- 0.07669 0.08458 0.09455 0.11456 0.12752 Eigenvalues --- 0.14962 0.15724 0.15849 0.15923 0.15985 Eigenvalues --- 0.16003 0.16006 0.16011 0.16025 0.16109 Eigenvalues --- 0.16208 0.16711 0.19317 0.20748 0.22050 Eigenvalues --- 0.22410 0.22985 0.23180 0.23639 0.23810 Eigenvalues --- 0.23913 0.23959 0.24334 0.24867 0.25049 Eigenvalues --- 0.25092 0.25208 0.25540 0.25847 0.26658 Eigenvalues --- 0.27499 0.28088 0.31904 0.33126 0.34298 Eigenvalues --- 0.34444 0.34779 0.34971 0.35223 0.35318 Eigenvalues --- 0.35355 0.35383 0.35446 0.35531 0.35785 Eigenvalues --- 0.35855 0.35938 0.36461 0.37409 0.39530 Eigenvalues --- 0.39802 0.41026 0.41355 0.41731 0.42377 Eigenvalues --- 0.43127 0.44374 0.45316 0.45553 0.46465 Eigenvalues --- 0.46564 0.46640 0.47037 0.47607 0.48981 Eigenvalues --- 0.49323 0.50512 0.51496 0.52143 0.52341 Eigenvalues --- 0.53550 0.54168 0.54915 0.56489 0.59006 Eigenvalues --- 0.60180 0.65814 1.27089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.80839588D-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: 0.96943 0.03057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92984 0.00000 -0.00000 0.00000 0.00000 2.92984 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95550 0.00000 -0.00000 0.00001 0.00001 2.95551 R22 2.79488 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61014 -0.00000 0.00000 -0.00000 -0.00000 2.61014 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70212 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90731 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25398 0.00000 0.00000 0.00000 0.00000 2.25398 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 -0.00000 0.00000 -0.00000 1.85157 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A35 2.12868 -0.00000 -0.00000 0.00000 0.00000 2.12868 A36 2.07767 -0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 -0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 -0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18781 -0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 -0.00000 0.00000 0.00000 2.12248 A56 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A57 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 -0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 -0.00000 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0.00175 D4 3.13666 0.00000 -0.00000 0.00000 0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00001 -0.00001 -2.88439 D6 -0.78193 -0.00000 0.00000 -0.00001 -0.00001 -0.78194 D7 1.29794 0.00000 -0.00000 -0.00001 -0.00001 1.29793 D8 0.00212 -0.00000 -0.00000 -0.00001 -0.00001 0.00211 D9 3.13611 -0.00000 -0.00000 -0.00001 -0.00001 3.13610 D10 -0.00445 0.00000 0.00000 0.00002 0.00002 -0.00443 D11 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D12 -0.00379 0.00000 0.00000 0.00002 0.00002 -0.00377 D13 -3.11433 0.00000 0.00000 0.00001 0.00001 -3.11433 D14 0.00102 -0.00000 -0.00000 -0.00001 -0.00001 0.00101 D15 -3.13311 -0.00000 -0.00000 -0.00001 -0.00001 -3.13312 D16 0.00547 -0.00000 -0.00000 -0.00002 -0.00002 0.00545 D17 -3.13790 -0.00000 -0.00000 -0.00001 -0.00001 -3.13791 D18 3.11277 -0.00000 -0.00000 -0.00001 -0.00001 3.11276 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78161 0.00000 0.00000 0.00001 0.00001 1.78162 D21 -0.33479 0.00000 0.00000 0.00001 0.00001 -0.33478 D22 -2.41190 0.00000 0.00000 0.00001 0.00001 -2.41189 D23 -1.32230 -0.00000 -0.00000 -0.00000 -0.00000 -1.32230 D24 2.84449 -0.00000 -0.00000 -0.00000 -0.00000 2.84449 D25 0.76738 -0.00000 -0.00000 -0.00000 -0.00000 0.76737 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07974 0.00000 0.00000 0.00001 0.00001 -3.07973 D28 -0.00885 -0.00000 -0.00000 0.00000 -0.00000 -0.00885 D29 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D30 1.14110 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05048 0.00000 0.00000 0.00000 0.00000 -3.05048 D34 1.11591 0.00000 0.00000 0.00000 0.00000 1.11591 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96190 -0.00000 0.00000 -0.00000 0.00000 -0.96189 D37 -3.07869 -0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04216 0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12980 0.00000 0.00000 0.00001 0.00001 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08528 0.00000 0.00000 0.00001 0.00001 -1.08528 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01259 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11153 0.00000 -0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 -0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 -0.00000 -0.00000 -0.00000 -0.00000 -1.93252 D48 1.21312 -0.00000 -0.00000 -0.00000 -0.00000 1.21312 D49 2.25160 0.00000 -0.00000 0.00000 0.00000 2.25160 D50 -0.88594 0.00000 -0.00000 0.00000 0.00000 -0.88594 D51 -3.11140 0.00000 -0.00000 0.00001 0.00001 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02160 0.00000 -0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05305 -0.00000 -0.00000 -0.00002 -0.00002 0.05304 D56 -3.12630 -0.00000 0.00000 -0.00002 -0.00002 -3.12632 D57 -3.03557 -0.00000 -0.00000 -0.00001 -0.00001 -3.03559 D58 0.06826 -0.00000 0.00000 -0.00001 -0.00001 0.06824 D59 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05238 0.00000 -0.00000 0.00001 0.00001 -0.05237 D61 0.05271 0.00000 -0.00000 0.00001 0.00001 0.05272 D62 -3.13874 0.00000 -0.00000 0.00001 0.00001 -3.13873 D63 -3.10964 -0.00000 0.00000 -0.00001 -0.00001 -3.10965 D64 0.08335 -0.00000 0.00000 -0.00001 -0.00001 0.08334 D65 0.08253 -0.00000 0.00000 -0.00001 -0.00001 0.08252 D66 -3.00766 -0.00000 0.00000 -0.00001 -0.00001 -3.00768 D67 -0.03633 -0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05137 0.00000 -0.00000 0.00001 0.00001 3.05137 D69 3.06423 0.00000 0.00000 0.00001 0.00001 3.06424 D70 -0.03879 0.00000 -0.00000 0.00001 0.00001 -0.03878 D71 0.07765 0.00000 -0.00000 0.00001 0.00001 0.07766 D72 -3.12265 -0.00000 -0.00000 0.00000 -0.00000 -3.12265 D73 -3.06793 0.00000 0.00000 0.00001 0.00001 -3.06792 D74 0.01495 -0.00000 -0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08474 0.00000 0.00001 -0.00000 0.00001 -3.08473 D80 0.05717 -0.00000 0.00001 -0.00000 0.00001 0.05717 D81 0.06736 0.00000 0.00001 0.00000 0.00001 0.06737 D82 -3.07391 0.00000 0.00001 -0.00000 0.00001 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 0.00000 -3.13432 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.820607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190625 5.354103 7.722200 2 9 0 -0.344639 7.429133 1.436383 3 9 0 2.935306 10.161326 4.811835 4 8 0 2.705981 5.928589 5.037241 5 1 0 1.759634 5.737547 4.981077 6 7 0 5.192520 6.072625 1.650325 7 7 0 4.919204 8.139587 2.530199 8 7 0 4.746500 7.191467 3.479062 9 7 0 1.871264 7.726623 8.747199 10 7 0 -0.085154 9.145837 15.957037 11 6 0 5.184431 7.418028 1.456065 12 6 0 4.908905 5.969444 2.936383 13 6 0 4.399299 7.547555 4.832447 14 6 0 2.894574 7.320992 5.129489 15 6 0 2.003242 8.103129 4.109761 16 6 0 1.188528 7.401938 3.214844 17 6 0 0.434555 8.117084 2.295712 18 6 0 0.418738 9.513233 2.279227 19 6 0 1.253069 10.205489 3.141762 20 6 0 2.035537 9.495651 4.013534 21 6 0 2.541470 7.843356 6.467347 22 6 0 2.191643 7.121814 7.591971 23 6 0 1.765940 5.502184 9.344345 24 6 0 1.638479 6.848868 9.729038 25 6 0 1.271397 7.318900 11.074003 26 6 0 1.087275 6.426585 12.139269 27 6 0 0.738353 6.892057 13.397487 28 6 0 0.568981 8.267560 13.606980 29 6 0 0.752885 9.169317 12.548687 30 6 0 1.101202 8.693362 11.295433 31 6 0 0.208354 8.751780 14.903162 32 1 0 5.385788 7.880649 0.499099 33 1 0 4.813318 5.058839 3.509635 34 1 0 1.163275 6.319345 3.177517 35 1 0 -0.289985 10.011578 1.617480 36 1 0 2.551188 8.921203 6.593094 37 1 0 1.619596 4.619115 9.951754 38 1 0 1.218478 5.359175 11.999972 39 1 0 0.597974 6.196839 14.217705 40 1 0 0.621708 10.233150 12.713719 41 1 0 1.244634 9.382795 10.471196 42 1 0 4.654385 8.595582 4.973352 43 1 0 4.976542 6.932565 5.526974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088358 0.000000 3 F 5.668700 5.442114 0.000000 4 O 2.793678 4.952181 4.244933 0.000000 5 H 2.801168 4.455815 4.580466 0.967070 0.000000 6 N 6.811411 5.704912 5.639826 4.204143 4.794882 7 N 6.493145 5.423027 3.637189 4.009005 4.664705 8 N 5.283240 5.490786 3.725153 2.861206 3.645724 9 N 2.604124 7.645048 4.748373 4.206360 4.260582 10 N 9.347136 14.624083 11.591804 11.721052 11.640076 11 C 7.244799 5.529117 4.883180 4.602821 5.194127 12 C 5.538207 5.655124 4.998429 3.044363 3.761975 13 C 4.247369 5.835428 2.995913 2.351662 3.204068 14 C 3.329617 4.913576 2.858331 1.408142 1.953820 15 C 4.543343 3.621295 2.365973 2.466309 2.532689 16 C 5.051147 2.348247 3.635359 2.791873 2.493179 17 C 6.337556 1.348654 4.094333 4.179099 3.824816 18 C 7.075585 2.374154 3.628670 5.068313 4.832577 19 C 6.737609 3.628932 2.370869 4.898537 4.858209 20 C 5.561536 4.071541 1.374770 3.771128 3.890451 21 C 2.809649 5.814792 2.875554 2.395537 2.693454 22 C 1.772502 6.664716 4.185788 2.866178 2.986569 23 C 1.683341 8.408540 6.604443 4.429068 4.369616 24 C 2.562535 8.546204 6.069022 4.898922 4.877792 25 C 3.992492 9.772791 7.075502 6.358734 6.313700 26 C 4.677403 10.844688 8.429401 7.301165 7.222642 27 C 6.056672 12.022035 9.446064 8.642543 8.556393 28 C 6.763771 12.233606 9.302711 9.136629 9.067791 29 C 6.318063 11.301155 8.099748 8.410632 8.370144 30 C 5.010538 10.044382 6.896079 7.027394 7.002962 31 C 8.187784 13.542870 10.547889 10.561484 10.485220 32 H 8.292508 5.824102 5.459490 5.620198 6.150610 33 H 4.971057 6.043277 5.590888 2.744251 3.456989 34 H 4.758286 2.556753 4.535626 2.447693 1.986696 35 H 8.069269 2.589365 4.541898 6.110759 5.812234 36 H 3.758868 6.099489 2.204163 3.376445 3.655246 37 H 2.416028 9.179649 7.672415 5.200711 5.096874 38 H 4.386847 10.877384 8.813482 7.142586 7.049887 39 H 6.740796 12.875142 10.471422 9.423194 9.320714 40 H 7.154149 11.660817 8.233933 9.044432 9.016600 41 H 4.968122 9.379256 5.957588 6.602647 6.610180 42 H 4.912582 6.233859 2.330853 3.303515 4.067924 43 H 3.882254 6.730118 3.886253 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025499 0.000000 10 N 15.555722 14.364404 13.522733 7.604177 0.000000 11 C 1.359378 1.320893 2.082218 8.014546 15.525207 12 C 1.320996 2.207852 1.346929 6.788263 14.302710 13 C 3.595903 2.433341 1.441873 4.663508 12.100467 14 C 4.352420 3.394927 2.484013 3.781471 11.377374 15 C 4.510351 3.316501 2.958779 4.654567 12.075039 16 C 4.499639 3.864040 3.573972 5.583771 12.923890 17 C 5.218674 4.490831 4.566175 6.621048 13.709859 18 C 5.917964 4.712122 5.055663 6.865600 13.692018 19 C 5.901205 4.252353 4.626247 6.160183 12.928456 20 C 5.221916 3.514929 3.597811 5.056088 12.135360 21 C 5.776440 4.608959 3.770539 2.379186 9.932262 22 C 6.738636 5.839262 4.842331 1.342754 8.902516 23 C 8.441848 7.958112 6.792567 2.305603 7.773703 24 C 8.859987 8.015759 6.988517 1.337405 6.858203 25 C 10.282710 9.326125 8.353186 2.437232 5.387202 26 C 11.269262 10.485813 9.432612 3.716299 4.831591 27 C 12.589952 11.710413 10.701871 4.858515 3.508416 28 C 13.006017 11.901088 11.008378 5.060240 2.592687 29 C 12.168572 10.899020 10.105392 4.217043 3.509945 30 C 10.799781 9.576697 8.754402 2.832151 4.831430 31 C 14.410325 13.253568 12.391102 6.458490 1.162790 32 H 2.152120 2.100028 3.124714 8.966981 16.446268 33 H 2.151416 3.234426 2.133894 6.573038 13.987008 34 H 4.316017 4.223660 3.700139 5.788180 13.147766 35 H 6.750873 5.610085 6.065039 7.792618 14.367127 36 H 6.286653 4.767131 4.184326 2.555285 9.730579 37 H 9.153808 8.852152 7.634806 3.342289 7.711084 38 H 11.109330 10.540525 9.402667 4.075718 5.629976 39 H 13.381492 12.611308 11.555000 5.821336 3.491207 40 H 12.672844 11.249691 10.561469 4.855651 3.492995 41 H 10.215224 8.837843 8.121264 2.471384 5.649684 42 H 4.206829 2.499411 2.052541 4.768938 11.975281 43 H 3.976752 3.231230 2.076992 4.543471 11.802777 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468886 2.518967 0.000000 14 C 4.329770 3.270157 1.550407 0.000000 15 C 4.198980 3.791082 2.563595 1.563986 0.000000 16 C 4.365869 3.996347 3.598179 2.565738 1.398680 17 C 4.873911 5.004261 4.741158 3.836110 2.398281 18 C 5.270609 5.757769 5.121298 4.365739 2.801769 19 C 5.105598 5.599232 4.452167 3.868581 2.433044 20 C 4.557708 4.674467 3.170657 2.590838 1.396217 21 C 5.681470 4.645858 2.492373 1.478990 2.432155 22 C 6.833291 5.512347 3.559490 2.568580 3.622741 23 C 8.808036 7.152519 5.610289 4.727250 5.849965 24 C 9.018858 7.590075 5.664529 4.791297 5.769098 25 C 10.383949 9.015174 6.985204 6.162139 7.046366 26 C 11.484794 9.975316 8.100353 7.294060 8.253653 27 C 12.753110 11.299531 9.337671 8.555294 9.451374 28 C 13.025699 11.746400 9.601155 8.841507 9.606316 29 C 12.072774 10.950254 8.687163 7.940254 8.597419 30 C 10.729045 9.580817 7.345782 6.566465 7.266081 31 C 14.400161 13.154480 10.974218 10.236582 10.960833 32 H 1.081825 3.133764 4.456682 5.287709 4.952574 33 H 3.149706 1.080257 2.848676 3.379770 4.186213 34 H 4.510011 3.769658 3.836553 2.794796 2.180942 35 H 6.059851 6.716161 6.196515 5.451135 3.887485 36 H 5.965113 5.257685 2.898672 2.195616 2.671410 37 H 9.629054 7.865009 6.519955 5.672737 6.812812 38 H 11.451709 9.805117 8.141256 7.339044 8.390504 39 H 13.615666 12.079076 10.215556 9.441068 10.381679 40 H 12.469087 11.495892 9.143142 8.436061 8.970714 41 H 10.032692 9.047169 6.716808 5.958790 6.533061 42 H 3.746851 3.333260 1.087788 2.178507 2.831405 43 H 4.105020 2.764659 1.092608 2.154870 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396336 0.000000 19 C 2.805245 2.397332 1.385386 0.000000 20 C 2.395614 2.722959 2.371112 1.369712 0.000000 21 C 3.550222 4.681512 4.983455 4.277752 3.001207 22 C 4.499328 5.668181 6.089936 5.494937 4.297055 23 C 6.443078 7.635019 8.235251 7.801035 6.666184 24 C 6.553096 7.636239 8.005392 7.403219 6.311110 25 C 7.860035 8.854140 9.104406 8.441160 7.427811 26 C 8.978136 10.008969 10.353491 9.760263 8.737616 27 C 10.205334 11.173289 11.427529 10.789979 9.824457 28 C 10.446513 11.313068 11.397029 10.665099 9.782291 29 C 9.509681 10.311742 10.280649 9.477028 8.637159 30 C 8.183601 9.042760 9.079093 8.294091 7.385304 31 C 11.806760 12.625443 12.648628 11.896858 11.066885 32 H 5.022094 5.272421 5.523203 5.428435 5.116997 33 H 4.326213 5.477229 6.377136 6.268868 5.258829 34 H 1.083531 2.130840 3.400321 3.887345 3.398336 35 H 3.398204 2.138707 1.090204 2.177625 3.378655 36 H 3.946845 4.857390 4.848432 3.904638 2.692586 37 H 7.301772 8.500299 9.179440 8.815776 7.695198 38 H 9.019549 10.118956 10.601353 10.097319 9.031125 39 H 11.084403 12.076754 12.391847 11.797243 10.820068 40 H 9.928024 10.632386 10.461266 9.592796 8.845113 41 H 7.522074 8.312449 8.234530 7.375466 6.506894 42 H 4.065625 5.020526 5.103049 4.185149 2.930826 43 H 4.462658 5.698578 6.162897 5.501411 4.184427 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789413 2.423889 0.000000 24 C 3.527468 2.224308 1.406340 0.000000 25 C 4.807226 3.606972 2.556707 1.471262 0.000000 26 C 6.024336 4.730845 3.021044 2.508259 1.401756 27 C 7.223783 5.989061 4.406318 3.777513 2.421757 28 C 7.419234 6.334517 5.220161 4.265554 2.794516 29 C 6.476103 5.552596 4.974128 3.757550 2.422311 30 C 5.109531 4.168268 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624680 5.695426 4.224412 32 H 6.611468 7.815831 9.848795 10.014922 11.361002 33 H 4.654341 5.272050 6.597492 7.208660 8.652904 34 H 3.878789 4.603140 6.249857 6.590041 7.960231 35 H 6.019927 7.085460 9.179646 8.917347 9.955614 36 H 1.085201 2.089217 4.458215 3.868043 4.927858 37 H 4.835977 3.487021 1.081745 2.240928 2.944406 38 H 6.207367 4.846073 2.715239 2.748223 2.168120 39 H 8.158202 6.877188 5.059282 4.653593 3.405199 40 H 6.958000 6.194950 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074396 2.669588 2.150292 42 H 2.694861 3.885133 6.084226 5.896037 7.091719 43 H 2.764674 3.472131 5.189053 5.367217 6.681833 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430347 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385100 0.000000 31 C 3.717275 2.450821 1.429897 2.452428 3.717027 32 H 12.493401 13.745703 13.970249 12.973704 11.643840 33 H 9.498669 10.850606 11.413443 10.727889 9.359927 34 H 8.962715 10.244820 10.626496 9.803549 8.458154 35 H 11.200762 12.229368 12.146091 11.013095 9.865894 36 H 6.255095 7.328271 7.317854 6.226117 4.926090 37 H 2.887133 4.220892 5.270259 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084340 2.159099 3.412513 3.876279 40 H 3.877716 3.412337 2.159685 1.084520 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293322 9.444753 9.557074 8.540291 7.252819 43 H 7.687969 8.939175 9.300286 8.493927 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331070 0.000000 33 H 12.831834 4.165772 0.000000 34 H 12.013298 5.238436 3.875822 0.000000 35 H 13.354578 6.164903 7.358912 4.263598 0.000000 36 H 8.635670 6.801065 5.435330 4.512442 5.832488 37 H 6.602042 10.685246 7.203757 6.999235 10.108673 38 H 4.578059 12.489771 9.224907 8.874721 11.476779 39 H 2.673831 14.627321 11.564037 11.055330 13.194938 40 H 2.675627 13.320197 11.360381 10.322320 11.135833 41 H 4.595038 10.901758 8.938425 7.911327 9.007703 42 H 10.880841 4.589664 3.830963 4.538075 6.141150 43 H 10.675114 5.132823 2.758106 4.520729 7.245742 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328979 4.661681 2.450520 0.000000 40 H 6.550278 6.335741 4.961975 4.307475 0.000000 41 H 4.118231 4.806565 4.304342 4.960324 2.477911 42 H 2.674516 7.057387 8.464820 10.376247 8.880169 43 H 3.312648 6.016628 7.648419 9.759199 9.028164 41 42 43 41 H 0.000000 42 H 6.517086 0.000000 43 H 6.661539 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149004 0.0583595 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989841303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000010 0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2149 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000422 -0.000000271 0.000000024 2 9 -0.000001407 0.000000757 0.000000794 3 9 0.000000477 0.000000297 0.000000408 4 8 -0.000001981 -0.000000366 0.000000283 5 1 0.000000005 0.000000141 -0.000000070 6 7 -0.000001138 -0.000000659 -0.000000321 7 7 -0.000001577 -0.000000745 -0.000000738 8 7 -0.000000490 -0.000000236 0.000000182 9 7 0.000000363 0.000000009 0.000000228 10 7 0.000002474 0.000000423 0.000001168 11 6 -0.000001127 -0.000000444 -0.000001113 12 6 -0.000002327 -0.000000800 -0.000001603 13 6 0.000000121 -0.000000487 -0.000000913 14 6 -0.000000111 -0.000000018 -0.000000082 15 6 -0.000001239 0.000000711 -0.000000860 16 6 -0.000000749 0.000000539 0.000000483 17 6 -0.000001113 -0.000000196 0.000000016 18 6 -0.000000869 0.000001453 0.000000699 19 6 0.000000321 0.000000392 0.000000834 20 6 -0.000000802 -0.000000570 -0.000000752 21 6 -0.000000118 -0.000000256 0.000000684 22 6 0.000000212 0.000000063 -0.000000590 23 6 -0.000000084 0.000000362 0.000000213 24 6 0.000000800 -0.000000199 -0.000000614 25 6 0.000000822 -0.000000218 0.000000650 26 6 0.000001054 -0.000000179 0.000000075 27 6 0.000001375 -0.000000306 0.000000677 28 6 0.000001677 0.000000431 0.000000921 29 6 0.000001795 0.000000523 0.000000131 30 6 0.000001304 0.000000397 0.000000500 31 6 0.000002496 -0.000000283 -0.000000584 32 1 -0.000001519 -0.000000516 -0.000000616 33 1 -0.000001425 -0.000000301 -0.000000701 34 1 -0.000001059 0.000000549 0.000000412 35 1 -0.000000516 0.000000651 0.000000619 36 1 0.000000270 -0.000000194 -0.000000283 37 1 0.000000078 0.000000132 -0.000000105 38 1 0.000000631 0.000000261 0.000000235 39 1 0.000001452 0.000000188 0.000000168 40 1 0.000002115 0.000000039 0.000000399 41 1 0.000001295 0.000000024 0.000000360 42 1 -0.000000316 -0.000000736 -0.000000532 43 1 -0.000000749 -0.000000364 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002496 RMS 0.000000825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000905 RMS 0.000000202 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -7.05D-11 DEPred=-8.82D-11 R= 7.99D-01 Trust test= 7.99D-01 RLast= 7.01D-05 DXMaxT set to 1.36D-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 --- 0.00037 0.00325 0.00488 0.00646 0.01164 Eigenvalues --- 0.01189 0.01507 0.01535 0.01699 0.01787 Eigenvalues --- 0.01805 0.01823 0.01860 0.02012 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02142 0.02152 Eigenvalues --- 0.02170 0.02172 0.02200 0.02207 0.02214 Eigenvalues --- 0.02293 0.02340 0.02404 0.02470 0.02491 Eigenvalues --- 0.02523 0.03521 0.04071 0.04776 0.04920 Eigenvalues --- 0.05535 0.06216 0.06645 0.07112 0.07337 Eigenvalues --- 0.07677 0.08458 0.09393 0.11474 0.12790 Eigenvalues --- 0.15064 0.15693 0.15789 0.15928 0.15986 Eigenvalues --- 0.16003 0.16006 0.16011 0.16023 0.16103 Eigenvalues --- 0.16192 0.16664 0.19240 0.20701 0.22054 Eigenvalues --- 0.22425 0.22988 0.23165 0.23663 0.23838 Eigenvalues --- 0.23922 0.23956 0.24294 0.24817 0.25033 Eigenvalues --- 0.25112 0.25206 0.25472 0.25839 0.26488 Eigenvalues --- 0.27381 0.28145 0.31786 0.32986 0.34284 Eigenvalues --- 0.34416 0.34784 0.34973 0.35223 0.35320 Eigenvalues --- 0.35357 0.35401 0.35447 0.35534 0.35790 Eigenvalues --- 0.35846 0.35916 0.36364 0.37130 0.39635 Eigenvalues --- 0.39682 0.40891 0.41254 0.41726 0.42376 Eigenvalues --- 0.43147 0.44413 0.45279 0.45584 0.46414 Eigenvalues --- 0.46503 0.46678 0.46959 0.47126 0.48545 Eigenvalues --- 0.49013 0.50369 0.51487 0.52045 0.52146 Eigenvalues --- 0.53533 0.54108 0.54730 0.56133 0.57900 Eigenvalues --- 0.59718 0.65871 1.26981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.90102259D-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: 0.69082 0.30918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19735 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92984 -0.00000 -0.00000 0.00000 -0.00000 2.92984 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61014 -0.00000 0.00000 -0.00000 -0.00000 2.61014 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 -0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25398 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 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0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00000 0.06824 D59 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 -0.00000 0.00001 0.00000 0.05272 D62 -3.13873 0.00000 -0.00000 0.00001 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08334 -0.00000 0.00000 -0.00001 -0.00001 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00768 -0.00000 0.00000 -0.00001 -0.00001 -3.00768 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05137 0.00000 -0.00000 0.00000 0.00000 3.05138 D69 3.06424 0.00000 -0.00000 0.00001 0.00001 3.06424 D70 -0.03878 0.00000 -0.00000 0.00001 0.00000 -0.03878 D71 0.07766 -0.00000 -0.00000 0.00000 0.00000 0.07766 D72 -3.12265 -0.00000 0.00000 -0.00000 -0.00000 -3.12265 D73 -3.06792 -0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 -0.00000 0.00000 0.00000 0.00360 D76 3.13524 0.00000 -0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 -0.00000 -0.00000 -0.00001 -3.08474 D80 0.05717 -0.00000 -0.00000 -0.00000 -0.00001 0.05717 D81 0.06737 -0.00000 -0.00000 -0.00000 -0.00001 0.06737 D82 -3.07390 -0.00000 -0.00000 -0.00000 -0.00001 -3.07391 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.315043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354105 7.722199 2 9 0 -0.344643 7.429125 1.436386 3 9 0 2.935305 10.161326 4.811831 4 8 0 2.705982 5.928590 5.037246 5 1 0 1.759637 5.737544 4.981078 6 7 0 5.192524 6.072629 1.650326 7 7 0 4.919201 8.139590 2.530201 8 7 0 4.746498 7.191470 3.479063 9 7 0 1.871260 7.726625 8.747199 10 7 0 -0.085146 9.145833 15.957041 11 6 0 5.184434 7.418031 1.456067 12 6 0 4.908902 5.969447 2.936383 13 6 0 4.399297 7.547559 4.832447 14 6 0 2.894572 7.320993 5.129490 15 6 0 2.003241 8.103128 4.109760 16 6 0 1.188525 7.401935 3.214846 17 6 0 0.434555 8.117078 2.295710 18 6 0 0.418742 9.513228 2.279218 19 6 0 1.253075 10.205486 3.141751 20 6 0 2.035538 9.495650 4.013527 21 6 0 2.541468 7.843359 6.467347 22 6 0 2.191640 7.121816 7.591970 23 6 0 1.765938 5.502186 9.344344 24 6 0 1.638477 6.848870 9.729037 25 6 0 1.271395 7.318900 11.074004 26 6 0 1.087269 6.426584 12.139268 27 6 0 0.738349 6.892055 13.397486 28 6 0 0.568984 8.267558 13.606983 29 6 0 0.752892 9.169317 12.548691 30 6 0 1.101207 8.693363 11.295437 31 6 0 0.208359 8.751777 14.903164 32 1 0 5.385792 7.880654 0.499103 33 1 0 4.813314 5.058842 3.509634 34 1 0 1.163271 6.319342 3.177525 35 1 0 -0.289976 10.011571 1.617465 36 1 0 2.551186 8.921205 6.593093 37 1 0 1.619596 4.619117 9.951753 38 1 0 1.218466 5.359173 11.999969 39 1 0 0.597966 6.196836 14.217703 40 1 0 0.621720 10.233150 12.713725 41 1 0 1.244643 9.382797 10.471201 42 1 0 4.654381 8.595585 4.973352 43 1 0 4.976541 6.932570 5.526975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088352 0.000000 3 F 5.668701 5.442115 0.000000 4 O 2.793672 4.952182 4.244933 0.000000 5 H 2.801164 4.455814 4.580468 0.967069 0.000000 6 N 6.811412 5.704916 5.639822 4.204148 4.794883 7 N 6.493144 5.423029 3.637183 4.009007 4.664704 8 N 5.283240 5.490786 3.725149 2.861207 3.645722 9 N 2.604125 7.645045 4.748376 4.206357 4.260583 10 N 9.347135 14.624084 11.591809 11.721048 11.640078 11 C 7.244799 5.529123 4.883175 4.602825 5.194129 12 C 5.538206 5.655120 4.998424 3.044363 3.761971 13 C 4.247370 5.835429 2.995910 2.351663 3.204068 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543342 3.621294 2.365973 2.466311 2.532691 16 C 5.051142 2.348247 3.635360 2.791874 2.493179 17 C 6.337553 1.348654 4.094334 4.179100 3.824817 18 C 7.075585 2.374154 3.628671 5.068315 4.832580 19 C 6.737611 3.628933 2.370869 4.898539 4.858213 20 C 5.561537 4.071541 1.374771 3.771129 3.890454 21 C 2.809649 5.814791 2.875554 2.395537 2.693457 22 C 1.772502 6.664712 4.185789 2.866175 2.986569 23 C 1.683341 8.408534 6.604444 4.429063 4.369614 24 C 2.562535 8.546200 6.069024 4.898918 4.877791 25 C 3.992492 9.772789 7.075506 6.358730 6.313700 26 C 4.677402 10.844683 8.429405 7.301161 7.222640 27 C 6.056671 12.022031 9.446069 8.642538 8.556392 28 C 6.763771 12.233606 9.302716 9.136626 9.067792 29 C 6.318064 11.301158 8.099753 8.410629 8.370147 30 C 5.010538 10.044385 6.896084 7.027391 7.002965 31 C 8.187783 13.542871 10.547894 10.561480 10.485221 32 H 8.292508 5.824111 5.459486 5.620203 6.150612 33 H 4.971056 6.043271 5.590884 2.744250 3.456983 34 H 4.758277 2.556754 4.535626 2.447694 1.986692 35 H 8.069271 2.589365 4.541898 6.110761 5.812238 36 H 3.758868 6.099489 2.204164 3.376444 3.655248 37 H 2.416027 9.179643 7.672416 5.200706 5.096872 38 H 4.386847 10.877375 8.813486 7.142580 7.049884 39 H 6.740795 12.875136 10.471426 9.423189 9.320712 40 H 7.154150 11.660823 8.233939 9.044430 9.016604 41 H 4.968123 9.379262 5.957593 6.602646 6.610184 42 H 4.912583 6.233859 2.330849 3.303514 4.067924 43 H 3.882255 6.730118 3.886250 2.530464 3.474847 6 7 8 9 10 6 N 0.000000 7 N 2.263010 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008251 6.936249 6.025499 0.000000 10 N 15.555721 14.364402 13.522731 7.604177 0.000000 11 C 1.359379 1.320893 2.082217 8.014546 15.525206 12 C 1.320996 2.207852 1.346929 6.788263 14.302708 13 C 3.595903 2.433340 1.441873 4.663508 12.100466 14 C 4.352421 3.394926 2.484012 3.781471 11.377373 15 C 4.510351 3.316498 2.958777 4.654568 12.075042 16 C 4.499642 3.864041 3.573972 5.583769 12.923890 17 C 5.218674 4.490829 4.566172 6.621048 13.709864 18 C 5.917957 4.712112 5.055656 6.865605 13.692031 19 C 5.901195 4.252340 4.626238 6.160191 12.928471 20 C 5.221910 3.514920 3.597805 5.056093 12.135369 21 C 5.776441 4.608958 3.770539 2.379186 9.932262 22 C 6.738637 5.839261 4.842330 1.342754 8.902516 23 C 8.441848 7.958110 6.792566 2.305603 7.773701 24 C 8.859987 8.015757 6.988516 1.337405 6.858202 25 C 10.282711 9.326124 8.353186 2.437232 5.387201 26 C 11.269263 10.485812 9.432612 3.716300 4.831590 27 C 12.589952 11.710413 10.701871 4.858515 3.508416 28 C 13.006016 11.901087 11.008377 5.060241 2.592687 29 C 12.168572 10.899019 10.105390 4.217043 3.509944 30 C 10.799781 9.576696 8.754401 2.832152 4.831430 31 C 14.410324 13.253567 12.391100 6.458490 1.162790 32 H 2.152121 2.100027 3.124713 8.966981 16.446267 33 H 2.151416 3.234426 2.133894 6.573038 13.987006 34 H 4.316025 4.223664 3.700141 5.788174 13.147761 35 H 6.750863 5.610073 6.065029 7.792626 14.367146 36 H 6.286652 4.767129 4.184324 2.555287 9.730581 37 H 9.153808 8.852150 7.634805 3.342289 7.711082 38 H 11.109332 10.540525 9.402668 4.075719 5.629975 39 H 13.381493 12.611308 11.555000 5.821336 3.491206 40 H 12.672843 11.249689 10.561467 4.855651 3.492995 41 H 10.215224 8.837841 8.121262 2.471384 5.649684 42 H 4.206828 2.499410 2.052541 4.768938 11.975279 43 H 3.976752 3.231229 2.076992 4.543471 11.802774 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329771 3.270156 1.550407 0.000000 15 C 4.198980 3.791078 2.563595 1.563987 0.000000 16 C 4.365873 3.996344 3.598180 2.565738 1.398679 17 C 4.873912 5.004254 4.741157 3.836111 2.398280 18 C 5.270601 5.757759 5.121294 4.365739 2.801768 19 C 5.105586 5.599221 4.452162 3.868581 2.433043 20 C 4.557702 4.674459 3.170654 2.590838 1.396217 21 C 5.681470 4.645858 2.492374 1.478990 2.432156 22 C 6.833291 5.512346 3.559491 2.568579 3.622741 23 C 8.808036 7.152518 5.610289 4.727248 5.849964 24 C 9.018858 7.590074 5.664529 4.791296 5.769098 25 C 10.383949 9.015173 6.985204 6.162139 7.046368 26 C 11.484794 9.975316 8.100354 7.294059 8.253653 27 C 12.753110 11.299531 9.337672 8.555294 9.451376 28 C 13.025699 11.746399 9.601154 8.841506 9.606319 29 C 12.072773 10.950253 8.687162 7.940254 8.597423 30 C 10.729045 9.580816 7.345781 6.566465 7.266085 31 C 14.400160 13.154479 10.974217 10.236581 10.960835 32 H 1.081825 3.133763 4.456681 5.287710 4.952575 33 H 3.149705 1.080257 2.848676 3.379768 4.186209 34 H 4.510020 3.769658 3.836554 2.794795 2.180941 35 H 6.059840 6.716148 6.196511 5.451135 3.887484 36 H 5.965112 5.257683 2.898671 2.195616 2.671411 37 H 9.629054 7.865007 6.519954 5.672735 6.812811 38 H 11.451710 9.805118 8.141258 7.339043 8.390504 39 H 13.615666 12.079075 10.215557 9.441067 10.381679 40 H 12.469086 11.495890 9.143140 8.436061 8.970719 41 H 10.032692 9.047167 6.716806 5.958790 6.533066 42 H 3.746849 3.333260 1.087788 2.178507 2.831405 43 H 4.105020 2.764661 1.092607 2.154869 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434240 1.396337 0.000000 19 C 2.805246 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550221 4.681513 4.983458 4.277756 3.001210 22 C 4.499325 5.668180 6.089939 5.494941 4.297058 23 C 6.443074 7.635017 8.235253 7.801040 6.666187 24 C 6.553093 7.636238 8.005396 7.403226 6.311114 25 C 7.860033 8.854142 9.104414 8.441170 7.427818 26 C 8.978133 10.008968 10.353496 9.760272 8.737622 27 C 10.205332 11.173290 11.427536 10.789990 9.824464 28 C 10.446513 11.313072 11.397040 10.665113 9.782299 29 C 9.509683 10.311748 10.280661 9.477043 8.637169 30 C 8.183603 9.042766 9.079105 8.294105 7.385313 31 C 11.806760 12.625447 12.648640 11.896872 11.066893 32 H 5.022100 5.272424 5.523196 5.428424 5.116991 33 H 4.326209 5.477221 6.377126 6.268858 5.258822 34 H 1.083531 2.130840 3.400322 3.887346 3.398335 35 H 3.398204 2.138707 1.090204 2.177625 3.378654 36 H 3.946844 4.857391 4.848435 3.904643 2.692590 37 H 7.301768 8.500297 9.179443 8.815781 7.695200 38 H 9.019543 10.118952 10.601355 10.097325 9.031129 39 H 11.084399 12.076753 12.391852 11.797253 10.820074 40 H 9.928028 10.632395 10.461282 9.592813 8.845124 41 H 7.522078 8.312457 8.234544 7.375482 6.506904 42 H 4.065625 5.020525 5.103045 4.185144 2.930822 43 H 4.462657 5.698576 6.162893 5.501407 4.184423 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807226 3.606972 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401756 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334517 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611469 7.815831 9.848794 10.014921 11.361002 33 H 4.654341 5.272050 6.597492 7.208659 8.652904 34 H 3.878786 4.603133 6.249849 6.590033 7.960225 35 H 6.019931 7.085465 9.179651 8.917355 9.955625 36 H 1.085201 2.089217 4.458216 3.868043 4.927860 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877188 5.059281 4.653593 3.405199 40 H 6.958000 6.194950 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669588 2.150292 42 H 2.694860 3.885133 6.084226 5.896036 7.091719 43 H 2.764673 3.472131 5.189054 5.367216 6.681832 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450821 1.429897 2.452428 3.717027 32 H 12.493401 13.745703 13.970249 12.973704 11.643839 33 H 9.498669 10.850605 11.413442 10.727888 9.359925 34 H 8.962707 10.244812 10.626491 9.803546 8.458151 35 H 11.200771 12.229380 12.146107 11.013113 9.865911 36 H 6.255097 7.328274 7.317856 6.226119 4.926092 37 H 2.887131 4.220891 5.270257 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084340 2.159099 3.412514 3.876279 40 H 3.877716 3.412338 2.159685 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444754 9.557074 8.540290 7.252818 43 H 7.687969 8.939175 9.300284 8.493923 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831832 4.165772 0.000000 34 H 12.013293 5.238447 3.875818 0.000000 35 H 13.354595 6.164892 7.358899 4.263599 0.000000 36 H 8.635672 6.801063 5.435329 4.512439 5.832493 37 H 6.602040 10.685245 7.203755 6.999226 10.108678 38 H 4.578058 12.489772 9.224907 8.874711 11.476785 39 H 2.673831 14.627321 11.564036 11.055321 13.194948 40 H 2.675627 13.320195 11.360379 10.322319 11.135854 41 H 4.595037 10.901757 8.938424 7.911327 9.007722 42 H 10.880840 4.589661 3.830964 4.538075 6.141145 43 H 10.675111 5.132821 2.758109 4.520729 7.245738 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610486 2.214447 0.000000 39 H 8.328982 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057387 8.464823 10.376249 8.880166 43 H 3.312647 6.016628 7.648422 9.759200 9.028159 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.661535 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149008 0.0583594 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991875922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000003 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000413 -0.000000093 0.000000152 2 9 -0.000001385 0.000000775 0.000000658 3 9 0.000000323 0.000000051 0.000000104 4 8 -0.000001418 -0.000000279 -0.000000011 5 1 -0.000000495 0.000000197 -0.000000090 6 7 -0.000001710 -0.000000532 -0.000000715 7 7 -0.000000882 -0.000000858 -0.000000766 8 7 -0.000001053 -0.000000493 -0.000000209 9 7 0.000000507 -0.000000065 0.000000007 10 7 0.000002524 0.000000304 0.000000839 11 6 -0.000001220 -0.000000248 -0.000001141 12 6 -0.000001407 -0.000000621 -0.000000878 13 6 -0.000000387 -0.000000529 -0.000000698 14 6 -0.000000526 0.000000146 0.000000131 15 6 -0.000000692 0.000000244 -0.000000391 16 6 -0.000000777 0.000000569 0.000000319 17 6 -0.000001177 0.000000324 0.000000173 18 6 -0.000000714 0.000000751 0.000000511 19 6 0.000000008 0.000000624 0.000000598 20 6 -0.000000503 -0.000000226 -0.000000102 21 6 -0.000000058 -0.000000329 0.000000162 22 6 0.000000149 0.000000102 -0.000000299 23 6 0.000000087 0.000000186 -0.000000072 24 6 0.000000550 -0.000000075 0.000000018 25 6 0.000000879 -0.000000005 0.000000418 26 6 0.000001048 -0.000000057 0.000000017 27 6 0.000001379 -0.000000015 0.000000565 28 6 0.000001755 0.000000172 0.000000552 29 6 0.000001761 0.000000379 0.000000293 30 6 0.000001374 0.000000102 0.000000312 31 6 0.000002348 0.000000025 0.000000191 32 1 -0.000001505 -0.000000546 -0.000000766 33 1 -0.000001464 -0.000000402 -0.000000656 34 1 -0.000001198 0.000000446 0.000000347 35 1 -0.000000661 0.000000727 0.000000647 36 1 0.000000241 -0.000000125 -0.000000165 37 1 0.000000008 0.000000027 -0.000000037 38 1 0.000000662 0.000000146 0.000000199 39 1 0.000001444 0.000000152 0.000000271 40 1 0.000002085 0.000000099 0.000000455 41 1 0.000001296 0.000000069 0.000000316 42 1 -0.000000216 -0.000000621 -0.000000579 43 1 -0.000000568 -0.000000497 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000000749 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 0.000000095 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= -1.86D-11 DEPred=-2.32D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 2.98D-05 DXMaxT set to 1.36D-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 --- 0.00040 0.00317 0.00495 0.00661 0.01140 Eigenvalues --- 0.01160 0.01443 0.01518 0.01703 0.01773 Eigenvalues --- 0.01788 0.01817 0.01859 0.02023 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02155 0.02170 Eigenvalues --- 0.02171 0.02173 0.02200 0.02207 0.02234 Eigenvalues --- 0.02291 0.02347 0.02396 0.02472 0.02497 Eigenvalues --- 0.02521 0.03810 0.04462 0.04858 0.04942 Eigenvalues --- 0.05522 0.06243 0.06647 0.07053 0.07358 Eigenvalues --- 0.07665 0.08458 0.09376 0.11534 0.12816 Eigenvalues --- 0.14980 0.15574 0.15833 0.15931 0.15987 Eigenvalues --- 0.16004 0.16007 0.16009 0.16023 0.16105 Eigenvalues --- 0.16186 0.16505 0.18872 0.20754 0.22046 Eigenvalues --- 0.22447 0.23014 0.23340 0.23671 0.23747 Eigenvalues --- 0.23855 0.23997 0.24234 0.24694 0.24997 Eigenvalues --- 0.25121 0.25185 0.25341 0.25815 0.26239 Eigenvalues --- 0.27394 0.28160 0.31964 0.33115 0.34380 Eigenvalues --- 0.34489 0.34814 0.34972 0.35220 0.35319 Eigenvalues --- 0.35360 0.35413 0.35448 0.35533 0.35794 Eigenvalues --- 0.35827 0.35922 0.36238 0.36691 0.39522 Eigenvalues --- 0.39974 0.40600 0.41169 0.41751 0.42373 Eigenvalues --- 0.43239 0.43801 0.44599 0.45582 0.45635 Eigenvalues --- 0.46503 0.46623 0.46712 0.47077 0.48855 Eigenvalues --- 0.49018 0.50483 0.51397 0.51777 0.52157 Eigenvalues --- 0.53730 0.53912 0.54382 0.55764 0.57222 Eigenvalues --- 0.59875 0.66674 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.88087742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.01796363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92984 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61014 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88463 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12868 -0.00000 0.00000 -0.00000 -0.00000 2.12868 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29794 0.00000 0.00000 0.00001 0.00001 1.29794 D8 0.00211 -0.00000 0.00000 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-3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 -0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18294 0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11153 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 -0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 -0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25160 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00001 0.00001 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05303 -0.00000 0.00000 -0.00000 -0.00000 0.05303 D56 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03559 -0.00000 0.00000 -0.00000 -0.00000 -3.03559 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00768 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06424 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00001 -0.00001 0.07766 D72 -3.12265 -0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 0.00005 0.00005 -3.08469 D80 0.05717 0.00000 0.00000 0.00005 0.00005 0.05722 D81 0.06737 0.00000 0.00000 0.00005 0.00005 0.06742 D82 -3.07391 0.00000 0.00000 0.00005 0.00005 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 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 0.000036 0.000004 NO Predicted change in Energy=-7.542257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190600 5.354109 7.722195 2 9 0 -0.344623 7.429146 1.436353 3 9 0 2.935305 10.161329 4.811834 4 8 0 2.705957 5.928594 5.037245 5 1 0 1.759612 5.737554 4.981067 6 7 0 5.192523 6.072611 1.650343 7 7 0 4.919210 8.139575 2.530212 8 7 0 4.746492 7.191459 3.479074 9 7 0 1.871249 7.726629 8.747199 10 7 0 -0.085123 9.145820 15.957055 11 6 0 5.184445 7.418013 1.456081 12 6 0 4.908890 5.969433 2.936398 13 6 0 4.399284 7.547552 4.832456 14 6 0 2.894555 7.320997 5.129489 15 6 0 2.003237 8.103137 4.109751 16 6 0 1.188528 7.401948 3.214829 17 6 0 0.434571 8.117095 2.295684 18 6 0 0.418769 9.513245 2.279190 19 6 0 1.253096 10.205499 3.141732 20 6 0 2.035544 9.495658 4.013519 21 6 0 2.541449 7.843363 6.467346 22 6 0 2.191622 7.121821 7.591968 23 6 0 1.765923 5.502189 9.344342 24 6 0 1.638469 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074007 26 6 0 1.087331 6.426586 12.139283 27 6 0 0.738417 6.892053 13.397505 28 6 0 0.568996 8.267552 13.606992 29 6 0 0.752844 9.169309 12.548687 30 6 0 1.101153 8.693358 11.295431 31 6 0 0.208378 8.751766 14.903176 32 1 0 5.385815 7.880632 0.499118 33 1 0 4.813291 5.058830 3.509650 34 1 0 1.163268 6.319355 3.177509 35 1 0 -0.289936 10.011593 1.617427 36 1 0 2.551168 8.921210 6.593091 37 1 0 1.619578 4.619121 9.951750 38 1 0 1.218575 5.359180 11.999992 39 1 0 0.598082 6.196837 14.217732 40 1 0 0.621629 10.233138 12.713714 41 1 0 1.244542 9.382790 10.471186 42 1 0 4.654373 8.595578 4.973359 43 1 0 4.976519 6.932563 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455815 4.580467 0.967069 0.000000 6 N 6.811400 5.704907 5.639830 4.204147 4.794879 7 N 6.493137 5.423022 3.637193 4.009007 4.664704 8 N 5.283230 5.490779 3.725155 2.861207 3.645720 9 N 2.604125 7.645067 4.748376 4.206355 4.260590 10 N 9.347133 14.624127 11.591816 11.721046 11.640087 11 C 7.244791 5.529115 4.883185 4.602826 5.194127 12 C 5.538193 5.655112 4.998429 3.044362 3.761967 13 C 4.247361 5.835425 2.995912 2.351663 3.204068 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493180 17 C 6.337567 1.348654 4.094334 4.179101 3.824818 18 C 7.075599 2.374155 3.628671 5.068315 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071541 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875553 2.395536 2.693459 22 C 1.772503 6.664727 4.185788 2.866172 2.986575 23 C 1.683341 8.408558 6.604443 4.429060 4.369622 24 C 2.562535 8.546226 6.069023 4.898915 4.877799 25 C 3.992491 9.772822 7.075507 6.358728 6.313709 26 C 4.677400 10.844737 8.429402 7.301157 7.222657 27 C 6.056669 12.022088 9.446069 8.642535 8.556408 28 C 6.763769 12.233645 9.302720 9.136623 9.067801 29 C 6.318063 11.301176 8.099761 8.410628 8.370149 30 C 5.010538 10.044397 6.896091 7.027390 7.002966 31 C 8.187781 13.542912 10.547899 10.561478 10.485230 32 H 8.292501 5.824103 5.459497 5.620204 6.150610 33 H 4.971040 6.043263 5.590886 2.744246 3.456977 34 H 4.758286 2.556755 4.535626 2.447693 1.986691 35 H 8.069288 2.589365 4.541898 6.110762 5.812240 36 H 3.758869 6.099492 2.204162 3.376443 3.655249 37 H 2.416028 9.179669 7.672415 5.200703 5.096881 38 H 4.386844 10.877445 8.813479 7.142576 7.049907 39 H 6.740793 12.875205 10.471424 9.423186 9.320733 40 H 7.154149 11.660827 8.233951 9.044429 9.016601 41 H 4.968123 9.379252 5.957605 6.602645 6.610177 42 H 4.912576 6.233854 2.330851 3.303515 4.067924 43 H 3.882241 6.730116 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936247 6.025493 0.000000 10 N 15.555712 14.364400 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595903 2.433340 1.441873 4.663501 12.100458 14 C 4.352422 3.394928 2.484012 3.781470 11.377375 15 C 4.510351 3.316499 2.958776 4.654579 12.075059 16 C 4.499637 3.864037 3.573967 5.583784 12.923916 17 C 5.218667 4.490823 4.566166 6.621068 13.709902 18 C 5.917951 4.712107 5.055650 6.865627 13.692074 19 C 5.901194 4.252339 4.626235 6.160208 12.928505 20 C 5.221912 3.514924 3.597805 5.056103 12.135389 21 C 5.776441 4.608960 3.770538 2.379186 9.932264 22 C 6.738632 5.839259 4.842325 1.342754 8.902517 23 C 8.441835 7.958102 6.792553 2.305603 7.773699 24 C 8.859977 8.015751 6.988506 1.337404 6.858202 25 C 10.282700 9.326119 8.353176 2.437233 5.387201 26 C 11.269240 10.485795 9.432588 3.716299 4.831590 27 C 12.589931 11.710397 10.701849 4.858515 3.508415 28 C 13.006007 11.901084 11.008368 5.060242 2.592687 29 C 12.168574 10.899028 10.105395 4.217045 3.509944 30 C 10.799784 9.576706 8.754406 2.832155 4.831430 31 C 14.410314 13.253564 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966980 16.446267 33 H 2.151416 3.234425 2.133893 6.573026 13.986988 34 H 4.316018 4.223659 3.700135 5.788186 13.147783 35 H 6.750853 5.610065 6.065022 7.792652 14.367201 36 H 6.286655 4.767133 4.184326 2.555287 9.730586 37 H 9.153793 8.852142 7.634792 3.342288 7.711076 38 H 11.109297 10.540495 9.402632 4.075716 5.629975 39 H 13.381464 12.611285 11.554970 5.821336 3.491206 40 H 12.672854 11.249708 10.561481 4.855654 3.492996 41 H 10.215239 8.837864 8.121281 2.471389 5.649684 42 H 4.206828 2.499409 2.052541 4.768933 11.975273 43 H 3.976752 3.231229 2.076992 4.543456 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329773 3.270155 1.550408 0.000000 15 C 4.198981 3.791077 2.563594 1.563987 0.000000 16 C 4.365869 3.996338 3.598177 2.565737 1.398679 17 C 4.873906 5.004248 4.741154 3.836111 2.398280 18 C 5.270596 5.757753 5.121290 4.365739 2.801767 19 C 5.105586 5.599218 4.452160 3.868581 2.433043 20 C 4.557705 4.674459 3.170653 2.590838 1.396216 21 C 5.681472 4.645857 2.492373 1.478990 2.432161 22 C 6.833289 5.512339 3.559485 2.568578 3.622749 23 C 8.808026 7.152503 5.610278 4.727246 5.849973 24 C 9.018851 7.590061 5.664518 4.791295 5.769109 25 C 10.383944 9.015161 6.985194 6.162139 7.046381 26 C 11.484776 9.975290 8.100329 7.294056 8.253672 27 C 12.753094 11.299506 9.337649 8.555292 9.451395 28 C 13.025694 11.746387 9.601145 8.841507 9.606334 29 C 12.072781 10.950253 8.687166 7.940258 8.597433 30 C 10.729053 9.580817 7.345787 6.566469 7.266094 31 C 14.400157 13.154466 10.974208 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287713 4.952576 33 H 3.149705 1.080257 2.848676 3.379766 4.186206 34 H 4.510014 3.769650 3.836550 2.794793 2.180940 35 H 6.059830 6.716140 6.196506 5.451135 3.887484 36 H 5.965117 5.257684 2.898672 2.195615 2.671414 37 H 9.629043 7.864991 6.519943 5.672734 6.812820 38 H 11.451680 9.805079 8.141220 7.339036 8.390524 39 H 13.615643 12.079043 10.215526 9.441064 10.381701 40 H 12.469103 11.495899 9.143155 8.436067 8.970726 41 H 10.032712 9.047181 6.716827 5.958797 6.533069 42 H 3.746849 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764662 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434240 1.396337 0.000000 19 C 2.805247 2.397334 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681519 4.983465 4.277761 3.001214 22 C 4.499336 5.668194 6.089953 5.494952 4.297064 23 C 6.443090 7.635038 8.235276 7.801056 6.666195 24 C 6.553111 7.636262 8.005422 7.403246 6.311125 25 C 7.860054 8.854171 9.104446 8.441195 7.427832 26 C 8.978166 10.009014 10.353544 9.760307 8.737640 27 C 10.205366 11.173337 11.427587 10.790027 9.824484 28 C 10.446537 11.313107 11.397079 10.665143 9.782317 29 C 9.509695 10.311766 10.280684 9.477064 8.637183 30 C 8.183612 9.042779 9.079122 8.294122 7.385324 31 C 11.806785 12.625483 12.648681 11.896905 11.066912 32 H 5.022096 5.272417 5.523190 5.428424 5.116995 33 H 4.326203 5.477215 6.377121 6.268855 5.258821 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857395 4.848441 3.904647 2.692592 37 H 7.301784 8.500319 9.179465 8.815797 7.695209 38 H 9.019584 10.119009 10.601412 10.097364 9.031148 39 H 11.084439 12.076810 12.391912 11.797295 10.820096 40 H 9.928033 10.632402 10.461295 9.592828 8.845136 41 H 7.522074 8.312452 8.234544 7.375487 6.506911 42 H 4.065620 5.020520 5.103039 4.185139 2.930820 43 H 4.462655 5.698574 6.162890 5.501404 4.184422 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527466 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611471 7.815830 9.848787 10.014917 11.360998 33 H 4.654337 5.272039 6.597472 7.208643 8.652886 34 H 3.878789 4.603142 6.249863 6.590048 7.960243 35 H 6.019940 7.085482 9.179678 8.917386 9.955665 36 H 1.085200 2.089218 4.458216 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207361 4.846070 2.715238 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958006 6.194954 5.919793 4.625528 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885128 6.084216 5.896027 7.091710 43 H 2.764669 3.472119 5.189034 5.367196 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493385 13.745690 13.970247 12.973713 11.643849 33 H 9.498637 10.850575 11.413423 10.727882 9.359922 34 H 8.962738 10.244843 10.626511 9.803554 8.458156 35 H 11.200831 12.229443 12.146156 11.013142 9.865933 36 H 6.255095 7.328273 7.317860 6.226127 4.926100 37 H 2.887129 4.220887 5.270252 5.310322 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084340 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293298 9.444731 9.557066 8.540299 7.252829 43 H 7.687928 8.939137 9.300263 8.493922 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013314 5.238441 3.875810 0.000000 35 H 13.354648 6.164881 7.358892 4.263599 0.000000 36 H 8.635676 6.801069 5.435327 4.512440 5.832499 37 H 6.602035 10.685236 7.203735 6.999241 10.108707 38 H 4.578058 12.489745 9.224863 8.874751 11.476856 39 H 2.673831 14.627301 11.563998 11.055359 13.195023 40 H 2.675627 13.320215 11.360382 10.322319 11.135871 41 H 4.595037 10.901778 8.938432 7.911319 9.007723 42 H 10.880834 4.589661 3.830964 4.538071 6.141138 43 H 10.675091 5.132821 2.758110 4.520726 7.245734 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610479 2.214449 0.000000 39 H 8.328980 4.661677 2.450520 0.000000 40 H 6.550290 6.335734 4.961976 4.307476 0.000000 41 H 4.118246 4.806559 4.304342 4.960324 2.477911 42 H 2.674516 7.057377 8.464783 10.376217 8.880187 43 H 3.312645 6.016609 7.648362 9.759150 9.028172 41 42 43 41 H 0.000000 42 H 6.517112 0.000000 43 H 6.661558 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149015 0.0583594 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988588196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000048 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2776 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000401 -0.000000066 -0.000000035 2 9 -0.000001331 0.000000842 0.000000621 3 9 0.000000151 -0.000000100 -0.000000012 4 8 -0.000000972 -0.000000137 -0.000000142 5 1 -0.000000836 0.000000199 0.000000002 6 7 -0.000001667 -0.000000572 -0.000000772 7 7 -0.000000896 -0.000000569 -0.000000732 8 7 -0.000000942 -0.000000544 -0.000000614 9 7 0.000000532 0.000000038 -0.000000012 10 7 0.000002587 0.000000232 0.000000654 11 6 -0.000001355 -0.000000379 -0.000000779 12 6 -0.000001406 -0.000000598 -0.000000767 13 6 -0.000000567 -0.000000566 -0.000000608 14 6 -0.000000552 0.000000060 -0.000000078 15 6 -0.000000549 0.000000130 -0.000000057 16 6 -0.000000854 0.000000480 0.000000265 17 6 -0.000001124 0.000000638 0.000000338 18 6 -0.000000581 0.000000718 0.000000643 19 6 -0.000000219 0.000000121 0.000000371 20 6 -0.000000299 0.000000186 -0.000000074 21 6 -0.000000009 -0.000000176 -0.000000212 22 6 0.000000027 -0.000000030 0.000000045 23 6 0.000000125 0.000000071 -0.000000083 24 6 0.000000454 -0.000000054 0.000000270 25 6 0.000000916 0.000000094 0.000000238 26 6 0.000001015 0.000000040 0.000000103 27 6 0.000001360 0.000000158 0.000000440 28 6 0.000001812 0.000000093 0.000000419 29 6 0.000001771 0.000000205 0.000000416 30 6 0.000001372 0.000000022 0.000000273 31 6 0.000002252 0.000000150 0.000000469 32 1 -0.000001488 -0.000000559 -0.000000781 33 1 -0.000001474 -0.000000496 -0.000000691 34 1 -0.000001246 0.000000384 0.000000264 35 1 -0.000000682 0.000000766 0.000000671 36 1 0.000000242 -0.000000038 -0.000000059 37 1 -0.000000013 -0.000000020 0.000000011 38 1 0.000000675 0.000000050 0.000000171 39 1 0.000001432 0.000000122 0.000000310 40 1 0.000002091 0.000000145 0.000000479 41 1 0.000001327 0.000000101 0.000000291 42 1 -0.000000218 -0.000000543 -0.000000583 43 1 -0.000000461 -0.000000597 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000039 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -1.50D-11 DEPred=-7.54D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.04D-04 DXMaxT set to 1.36D-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 --- 0.00039 0.00343 0.00494 0.00665 0.01091 Eigenvalues --- 0.01160 0.01431 0.01514 0.01703 0.01781 Eigenvalues --- 0.01791 0.01810 0.01862 0.02029 0.02064 Eigenvalues --- 0.02065 0.02127 0.02132 0.02149 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02244 Eigenvalues --- 0.02294 0.02343 0.02393 0.02468 0.02493 Eigenvalues --- 0.02519 0.03818 0.04650 0.04819 0.04952 Eigenvalues --- 0.05512 0.06247 0.06655 0.07163 0.07321 Eigenvalues --- 0.07679 0.08458 0.09393 0.11467 0.12770 Eigenvalues --- 0.14882 0.15607 0.15838 0.15932 0.15976 Eigenvalues --- 0.15997 0.16006 0.16010 0.16019 0.16111 Eigenvalues --- 0.16167 0.16357 0.18767 0.20917 0.22035 Eigenvalues --- 0.22465 0.23003 0.23304 0.23476 0.23693 Eigenvalues --- 0.23873 0.23982 0.24218 0.24703 0.24986 Eigenvalues --- 0.25122 0.25190 0.25338 0.25804 0.26171 Eigenvalues --- 0.27417 0.28196 0.32012 0.33119 0.34340 Eigenvalues --- 0.34428 0.34707 0.34973 0.35217 0.35319 Eigenvalues --- 0.35359 0.35390 0.35448 0.35534 0.35789 Eigenvalues --- 0.35821 0.35939 0.36125 0.36588 0.39492 Eigenvalues --- 0.39980 0.40646 0.41200 0.41781 0.42371 Eigenvalues --- 0.43004 0.43456 0.44645 0.45536 0.45637 Eigenvalues --- 0.46501 0.46649 0.46741 0.47111 0.48822 Eigenvalues --- 0.49060 0.50630 0.51377 0.51752 0.52164 Eigenvalues --- 0.53723 0.53812 0.54240 0.55677 0.57131 Eigenvalues --- 0.59875 0.66283 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.55278452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28845 0.71155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.415368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190612 5.354108 7.722198 2 9 0 -0.344629 7.429127 1.436362 3 9 0 2.935297 10.161328 4.811831 4 8 0 2.705968 5.928593 5.037248 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192524 6.072624 1.650337 7 7 0 4.919206 8.139586 2.530209 8 7 0 4.746493 7.191468 3.479071 9 7 0 1.871252 7.726628 8.747199 10 7 0 -0.085129 9.145825 15.957052 11 6 0 5.184442 7.418026 1.456077 12 6 0 4.908894 5.969444 2.936392 13 6 0 4.399287 7.547559 4.832453 14 6 0 2.894560 7.320997 5.129490 15 6 0 2.003236 8.103131 4.109753 16 6 0 1.188527 7.401939 3.214834 17 6 0 0.434565 8.117081 2.295690 18 6 0 0.418758 9.513231 2.279194 19 6 0 1.253085 10.205489 3.141733 20 6 0 2.035537 9.495652 4.013518 21 6 0 2.541452 7.843362 6.467346 22 6 0 2.191628 7.121820 7.591970 23 6 0 1.765933 5.502188 9.344344 24 6 0 1.638473 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074007 26 6 0 1.087291 6.426583 12.139275 27 6 0 0.738375 6.892052 13.397495 28 6 0 0.568993 8.267554 13.606990 29 6 0 0.752882 9.169314 12.548695 30 6 0 1.101193 8.693361 11.295439 31 6 0 0.208373 8.751770 14.903173 32 1 0 5.385808 7.880648 0.499114 33 1 0 4.813298 5.058840 3.509644 34 1 0 1.163271 6.319345 3.177516 35 1 0 -0.289951 10.011575 1.617431 36 1 0 2.551168 8.921209 6.593091 37 1 0 1.619592 4.619119 9.951753 38 1 0 1.218501 5.359174 11.999977 39 1 0 0.598008 6.196833 14.217715 40 1 0 0.621697 10.233145 12.713727 41 1 0 1.244613 9.382795 10.471201 42 1 0 4.654372 8.595585 4.973357 43 1 0 4.976526 6.932571 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704905 5.639824 4.204149 4.794879 7 N 6.493140 5.423026 3.637188 4.009010 4.664705 8 N 5.283233 5.490780 3.725151 2.861208 3.645720 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347134 14.624117 11.591814 11.721046 11.640087 11 C 7.244795 5.529117 4.883180 4.602828 5.194128 12 C 5.538198 5.655109 4.998425 3.044363 3.761966 13 C 4.247363 5.835426 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898540 4.858214 20 C 5.561542 4.071541 1.374771 3.771129 3.890454 21 C 2.809649 5.814796 2.875554 2.395536 2.693460 22 C 1.772503 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408551 6.604443 4.429059 4.369621 24 C 2.562535 8.546220 6.069024 4.898914 4.877799 25 C 3.992492 9.772814 7.075508 6.358728 6.313709 26 C 4.677401 10.844714 8.429406 7.301157 7.222651 27 C 6.056671 12.022065 9.446071 8.642535 8.556403 28 C 6.763770 12.233636 9.302720 9.136623 9.067801 29 C 6.318064 11.301181 8.099758 8.410627 8.370154 30 C 5.010538 10.044405 6.896089 7.027390 7.002972 31 C 8.187782 13.542902 10.547898 10.561477 10.485230 32 H 8.292504 5.824106 5.459490 5.620206 6.150612 33 H 4.971044 6.043258 5.590883 2.744246 3.456974 34 H 4.758282 2.556755 4.535625 2.447693 1.986688 35 H 8.069285 2.589365 4.541898 6.110762 5.812239 36 H 3.758869 6.099492 2.204164 3.376443 3.655250 37 H 2.416027 9.179661 7.672416 5.200701 5.096879 38 H 4.386846 10.877410 8.813485 7.142576 7.049896 39 H 6.740794 12.875173 10.471427 9.423185 9.320724 40 H 7.154150 11.660843 8.233946 9.044429 9.016610 41 H 4.968123 9.379276 5.957600 6.602645 6.610188 42 H 4.912577 6.233856 2.330850 3.303515 4.067924 43 H 3.882245 6.730116 3.886249 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936247 6.025494 0.000000 10 N 15.555714 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302700 13 C 3.595903 2.433340 1.441873 4.663503 12.100459 14 C 4.352422 3.394929 2.484012 3.781470 11.377374 15 C 4.510348 3.316499 2.958774 4.654577 12.075056 16 C 4.499635 3.864040 3.573967 5.583781 12.923910 17 C 5.218664 4.490825 4.566166 6.621065 13.709894 18 C 5.917945 4.712106 5.055648 6.865624 13.692066 19 C 5.901188 4.252336 4.626232 6.160206 12.928500 20 C 5.221907 3.514921 3.597802 5.056103 12.135386 21 C 5.776441 4.608960 3.770538 2.379186 9.932263 22 C 6.738633 5.839259 4.842326 1.342754 8.902517 23 C 8.441840 7.958105 6.792557 2.305603 7.773700 24 C 8.859980 8.015753 6.988509 1.337404 6.858202 25 C 10.282704 9.326121 8.353179 2.437233 5.387201 26 C 11.269251 10.485804 9.432600 3.716300 4.831590 27 C 12.589941 11.710405 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899020 10.105388 4.217044 3.509945 30 C 10.799780 9.576698 8.754399 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966980 16.446266 33 H 2.151416 3.234425 2.133893 6.573029 13.986994 34 H 4.316019 4.223663 3.700137 5.788182 13.147776 35 H 6.750847 5.610064 6.065020 7.792649 14.367191 36 H 6.286653 4.767132 4.184325 2.555288 9.730584 37 H 9.153798 8.852144 7.634795 3.342288 7.711080 38 H 11.109316 10.540513 9.402652 4.075719 5.629974 39 H 13.381479 12.611298 11.554986 5.821337 3.491206 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215227 8.837848 8.121266 2.471386 5.649684 42 H 4.206828 2.499409 2.052540 4.768934 11.975273 43 H 3.976753 3.231229 2.076992 4.543460 11.802759 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329773 3.270155 1.550408 0.000000 15 C 4.198980 3.791074 2.563594 1.563987 0.000000 16 C 4.365870 3.996336 3.598177 2.565737 1.398679 17 C 4.873906 5.004244 4.741154 3.836111 2.398280 18 C 5.270593 5.757748 5.121290 4.365739 2.801767 19 C 5.105581 5.599213 4.452159 3.868581 2.433043 20 C 4.557701 4.674454 3.170652 2.590838 1.396216 21 C 5.681472 4.645857 2.492373 1.478990 2.432161 22 C 6.833290 5.512341 3.559486 2.568578 3.622748 23 C 8.808030 7.152508 5.610281 4.727246 5.849971 24 C 9.018854 7.590065 5.664522 4.791295 5.769107 25 C 10.383946 9.015165 6.985197 6.162139 7.046379 26 C 11.484786 9.975303 8.100342 7.294058 8.253665 27 C 12.753103 11.299518 9.337661 8.555293 9.451389 28 C 13.025695 11.746391 9.601147 8.841506 9.606331 29 C 12.072775 10.950249 8.687159 7.940256 8.597434 30 C 10.729047 9.580813 7.345779 6.566466 7.266096 31 C 14.400157 13.154470 10.974210 10.236582 10.960848 32 H 1.081825 3.133764 4.456681 5.287713 4.952575 33 H 3.149705 1.080257 2.848676 3.379765 4.186202 34 H 4.510019 3.769650 3.836551 2.794793 2.180940 35 H 6.059827 6.716135 6.196506 5.451135 3.887484 36 H 5.965115 5.257683 2.898672 2.195615 2.671414 37 H 9.629047 7.864996 6.519945 5.672734 6.812818 38 H 11.451698 9.805100 8.141242 7.339041 8.390516 39 H 13.615656 12.079060 10.215543 9.441066 10.381692 40 H 12.469090 11.495890 9.143141 8.436064 8.970730 41 H 10.032698 9.047169 6.716810 5.958793 6.533075 42 H 3.746849 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764663 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434240 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681518 4.983464 4.277761 3.001214 22 C 4.499333 5.668191 6.089951 5.494951 4.297064 23 C 6.443085 7.635033 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005417 7.403243 6.311124 25 C 7.860049 8.854165 9.104440 8.441192 7.427831 26 C 8.978152 10.008995 10.353527 9.760296 8.737636 27 C 10.205352 11.173320 11.427570 10.790016 9.824479 28 C 10.446532 11.313099 11.397072 10.665139 9.782314 29 C 9.509698 10.311771 10.280689 9.477067 8.637183 30 C 8.183617 9.042786 9.079129 8.294126 7.385326 31 C 11.806779 12.625475 12.648674 11.896899 11.066909 32 H 5.022098 5.272418 5.523188 5.428418 5.116990 33 H 4.326198 5.477210 6.377115 6.268850 5.258816 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857395 4.848440 3.904647 2.692593 37 H 7.301779 8.500313 9.179461 8.815795 7.695207 38 H 9.019564 10.118982 10.601387 10.097349 9.031142 39 H 11.084421 12.076785 12.391889 11.797280 10.820089 40 H 9.928041 10.632415 10.461307 9.592836 8.845139 41 H 7.522088 8.312472 8.234563 7.375500 6.506917 42 H 4.065622 5.020522 5.103040 4.185140 2.930820 43 H 4.462655 5.698574 6.162890 5.501404 4.184422 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611471 7.815831 9.848790 10.014919 11.361000 33 H 4.654337 5.272042 6.597478 7.208648 8.652892 34 H 3.878788 4.603138 6.249857 6.590043 7.960237 35 H 6.019939 7.085480 9.179673 8.917381 9.955658 36 H 1.085200 2.089218 4.458216 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885129 6.084218 5.896030 7.091712 43 H 2.764671 3.472122 5.189039 5.367202 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493394 13.745697 13.970247 12.973706 11.643842 33 H 9.498651 10.850588 11.413429 10.727880 9.359919 34 H 8.962722 10.244828 10.626505 9.803557 8.458160 35 H 11.200810 12.229423 12.146148 11.013148 9.865942 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887130 4.220889 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293311 9.444742 9.557067 8.540289 7.252818 43 H 7.687948 8.939155 9.300269 8.493915 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013308 5.238447 3.875807 0.000000 35 H 13.354639 6.164878 7.358886 4.263599 0.000000 36 H 8.635674 6.801066 5.435327 4.512439 5.832499 37 H 6.602038 10.685239 7.203741 6.999234 10.108702 38 H 4.578058 12.489761 9.224886 8.874728 11.476825 39 H 2.673830 14.627312 11.564017 11.055339 13.194994 40 H 2.675628 13.320202 11.360374 10.322328 11.135887 41 H 4.595037 10.901764 8.938421 7.911332 9.007746 42 H 10.880834 4.589661 3.830963 4.538072 6.141139 43 H 10.675096 5.132821 2.758112 4.520726 7.245734 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806562 4.304342 4.960324 2.477911 42 H 2.674516 7.057379 8.464807 10.376235 8.880169 43 H 3.312646 6.016613 7.648395 9.759176 9.028155 41 42 43 41 H 0.000000 42 H 6.517089 0.000000 43 H 6.661534 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149014 0.0583594 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989794549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000033 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2739 1666. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000381 -0.000000044 -0.000000094 2 9 -0.000001337 0.000000868 0.000000622 3 9 0.000000123 -0.000000133 -0.000000076 4 8 -0.000000832 -0.000000052 -0.000000200 5 1 -0.000000951 0.000000201 0.000000013 6 7 -0.000001676 -0.000000566 -0.000000779 7 7 -0.000000862 -0.000000537 -0.000000716 8 7 -0.000000957 -0.000000576 -0.000000652 9 7 0.000000516 0.000000034 0.000000032 10 7 0.000002598 0.000000212 0.000000601 11 6 -0.000001381 -0.000000423 -0.000000751 12 6 -0.000001366 -0.000000569 -0.000000726 13 6 -0.000000589 -0.000000512 -0.000000571 14 6 -0.000000544 -0.000000131 -0.000000048 15 6 -0.000000542 0.000000221 -0.000000016 16 6 -0.000000909 0.000000417 0.000000229 17 6 -0.000001075 0.000000689 0.000000394 18 6 -0.000000565 0.000000611 0.000000587 19 6 -0.000000266 0.000000133 0.000000313 20 6 -0.000000256 0.000000219 0.000000082 21 6 -0.000000004 -0.000000132 -0.000000240 22 6 0.000000037 -0.000000024 0.000000043 23 6 0.000000101 0.000000027 -0.000000004 24 6 0.000000437 -0.000000020 0.000000256 25 6 0.000000946 0.000000088 0.000000201 26 6 0.000001010 0.000000078 0.000000141 27 6 0.000001394 0.000000197 0.000000367 28 6 0.000001816 0.000000106 0.000000379 29 6 0.000001752 0.000000133 0.000000445 30 6 0.000001351 0.000000027 0.000000276 31 6 0.000002235 0.000000187 0.000000549 32 1 -0.000001483 -0.000000563 -0.000000799 33 1 -0.000001479 -0.000000519 -0.000000713 34 1 -0.000001255 0.000000374 0.000000218 35 1 -0.000000698 0.000000797 0.000000675 36 1 0.000000251 -0.000000040 -0.000000040 37 1 -0.000000008 -0.000000019 0.000000027 38 1 0.000000691 0.000000027 0.000000148 39 1 0.000001438 0.000000111 0.000000335 40 1 0.000002075 0.000000154 0.000000482 41 1 0.000001318 0.000000104 0.000000274 42 1 -0.000000222 -0.000000519 -0.000000588 43 1 -0.000000450 -0.000000635 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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= 1.86D-11 DEPred=-6.42D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 7.36D-05 DXMaxT set to 6.80D-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 --- 0.00040 0.00320 0.00499 0.00634 0.01058 Eigenvalues --- 0.01168 0.01444 0.01515 0.01701 0.01788 Eigenvalues --- 0.01794 0.01839 0.01871 0.02031 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02142 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02226 Eigenvalues --- 0.02292 0.02339 0.02399 0.02473 0.02497 Eigenvalues --- 0.02525 0.03778 0.04698 0.04902 0.05012 Eigenvalues --- 0.05504 0.06268 0.06657 0.07108 0.07354 Eigenvalues --- 0.07690 0.08458 0.09411 0.11378 0.12766 Eigenvalues --- 0.14867 0.15649 0.15852 0.15935 0.15957 Eigenvalues --- 0.15996 0.16006 0.16010 0.16019 0.16115 Eigenvalues --- 0.16201 0.16300 0.18647 0.21005 0.22033 Eigenvalues --- 0.22478 0.22993 0.23296 0.23524 0.23714 Eigenvalues --- 0.23887 0.23981 0.24205 0.24733 0.25001 Eigenvalues --- 0.25124 0.25213 0.25350 0.25804 0.26186 Eigenvalues --- 0.27419 0.28216 0.32026 0.33062 0.34292 Eigenvalues --- 0.34439 0.34674 0.34973 0.35222 0.35319 Eigenvalues --- 0.35359 0.35384 0.35448 0.35536 0.35793 Eigenvalues --- 0.35849 0.35937 0.36352 0.36553 0.39555 Eigenvalues --- 0.40039 0.40834 0.41205 0.41786 0.42373 Eigenvalues --- 0.42946 0.43482 0.44697 0.45550 0.45653 Eigenvalues --- 0.46512 0.46672 0.46770 0.47144 0.48705 Eigenvalues --- 0.49075 0.50800 0.51445 0.51780 0.52175 Eigenvalues --- 0.53653 0.53964 0.54227 0.55628 0.57112 Eigenvalues --- 0.59871 0.65942 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.15072238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59743 0.40257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.109375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190603 5.354108 7.722197 2 9 0 -0.344624 7.429132 1.436355 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928593 5.037247 5 1 0 1.759618 5.737550 4.981068 6 7 0 5.192523 6.072621 1.650340 7 7 0 4.919210 8.139584 2.530213 8 7 0 4.746492 7.191466 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145823 15.957055 11 6 0 5.184446 7.418024 1.456081 12 6 0 4.908890 5.969441 2.936395 13 6 0 4.399284 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109751 16 6 0 1.188527 7.401941 3.214830 17 6 0 0.434569 8.117085 2.295684 18 6 0 0.418764 9.513235 2.279188 19 6 0 1.253090 10.205491 3.141728 20 6 0 2.035540 9.495654 4.013516 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121820 7.591969 23 6 0 1.765927 5.502188 9.344343 24 6 0 1.638470 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087306 6.426584 12.139279 27 6 0 0.738393 6.892052 13.397500 28 6 0 0.568997 8.267553 13.606992 29 6 0 0.752869 9.169312 12.548693 30 6 0 1.101178 8.693359 11.295437 31 6 0 0.208379 8.751768 14.903177 32 1 0 5.385816 7.880645 0.499118 33 1 0 4.813291 5.058837 3.509646 34 1 0 1.163270 6.319348 3.177513 35 1 0 -0.289941 10.011579 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619583 4.619119 9.951752 38 1 0 1.218530 5.359176 11.999984 39 1 0 0.598039 6.196834 14.217723 40 1 0 0.621673 10.233142 12.713724 41 1 0 1.244585 9.382793 10.471196 42 1 0 4.654370 8.595583 4.973359 43 1 0 4.976522 6.932569 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811404 5.704902 5.639825 4.204149 4.794879 7 N 6.493140 5.423026 3.637189 4.009011 4.664706 8 N 5.283232 5.490778 3.725151 2.861208 3.645720 9 N 2.604125 7.645067 4.748378 4.206355 4.260591 10 N 9.347134 14.624128 11.591816 11.721046 11.640089 11 C 7.244795 5.529116 4.883180 4.602829 5.194129 12 C 5.538196 5.655106 4.998425 3.044362 3.761965 13 C 4.247363 5.835425 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604444 4.429059 4.369623 24 C 2.562535 8.546226 6.069025 4.898914 4.877801 25 C 3.992492 9.772821 7.075509 6.358728 6.313711 26 C 4.677401 10.844727 8.429406 7.301157 7.222655 27 C 6.056670 12.022079 9.446072 8.642535 8.556407 28 C 6.763770 12.233645 9.302721 9.136623 9.067803 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542912 10.547900 10.561477 10.485232 32 H 8.292505 5.824107 5.459492 5.620208 6.150613 33 H 4.971042 6.043254 5.590882 2.744244 3.456972 34 H 4.758283 2.556755 4.535625 2.447693 1.986688 35 H 8.069288 2.589365 4.541898 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179666 7.672416 5.200701 5.096881 38 H 4.386846 10.877427 8.813484 7.142576 7.049902 39 H 6.740794 12.875191 10.471427 9.423186 9.320729 40 H 7.154149 11.660843 8.233949 9.044429 9.016608 41 H 4.968123 9.379271 5.957603 6.602645 6.610186 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936247 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302697 13 C 3.595903 2.433340 1.441873 4.663502 12.100457 14 C 4.352422 3.394930 2.484012 3.781471 11.377374 15 C 4.510347 3.316500 2.958774 4.654580 12.075060 16 C 4.499634 3.864041 3.573966 5.583784 12.923916 17 C 5.218662 4.490826 4.566165 6.621069 13.709903 18 C 5.917943 4.712106 5.055647 6.865629 13.692077 19 C 5.901185 4.252336 4.626230 6.160210 12.928508 20 C 5.221906 3.514921 3.597801 5.056105 12.135391 21 C 5.776441 4.608961 3.770538 2.379186 9.932263 22 C 6.738633 5.839260 4.842326 1.342754 8.902517 23 C 8.441838 7.958104 6.792556 2.305603 7.773700 24 C 8.859979 8.015753 6.988508 1.337404 6.858202 25 C 10.282703 9.326120 8.353177 2.437233 5.387201 26 C 11.269247 10.485800 9.432595 3.716300 4.831590 27 C 12.589937 11.710402 10.701855 4.858516 3.508415 28 C 13.006008 11.901083 11.008368 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832154 4.831430 31 C 14.410315 13.253563 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446265 33 H 2.151416 3.234425 2.133893 6.573027 13.986990 34 H 4.316018 4.223665 3.700136 5.788185 13.147781 35 H 6.750844 5.610063 6.065018 7.792655 14.367204 36 H 6.286653 4.767133 4.184325 2.555288 9.730585 37 H 9.153797 8.852144 7.634794 3.342288 7.711079 38 H 11.109309 10.540506 9.402644 4.075718 5.629974 39 H 13.381473 12.611292 11.554979 5.821336 3.491206 40 H 12.672847 11.249698 10.561472 4.855653 3.492996 41 H 10.215231 8.837853 8.121271 2.471387 5.649684 42 H 4.206828 2.499408 2.052540 4.768933 11.975271 43 H 3.976753 3.231228 2.076992 4.543458 11.802755 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329774 3.270155 1.550408 0.000000 15 C 4.198980 3.791073 2.563594 1.563987 0.000000 16 C 4.365870 3.996334 3.598176 2.565737 1.398679 17 C 4.873905 5.004242 4.741153 3.836111 2.398280 18 C 5.270592 5.757745 5.121289 4.365739 2.801767 19 C 5.105579 5.599210 4.452158 3.868580 2.433043 20 C 4.557701 4.674453 3.170651 2.590838 1.396216 21 C 5.681472 4.645856 2.492373 1.478990 2.432162 22 C 6.833290 5.512340 3.559485 2.568578 3.622749 23 C 8.808029 7.152506 5.610279 4.727246 5.849973 24 C 9.018853 7.590064 5.664520 4.791295 5.769110 25 C 10.383945 9.015163 6.985195 6.162139 7.046382 26 C 11.484782 9.975298 8.100336 7.294057 8.253670 27 C 12.753099 11.299513 9.337655 8.555293 9.451394 28 C 13.025695 11.746389 9.601145 8.841507 9.606335 29 C 12.072777 10.950250 8.687161 7.940257 8.597436 30 C 10.729049 9.580814 7.345781 6.566467 7.266097 31 C 14.400156 13.154468 10.974208 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287714 4.952576 33 H 3.149706 1.080257 2.848675 3.379764 4.186200 34 H 4.510019 3.769648 3.836550 2.794793 2.180940 35 H 6.059825 6.716131 6.196505 5.451135 3.887484 36 H 5.965116 5.257683 2.898672 2.195615 2.671415 37 H 9.629046 7.864995 6.519944 5.672734 6.812820 38 H 11.451691 9.805092 8.141233 7.339039 8.390521 39 H 13.615651 12.079053 10.215535 9.441065 10.381698 40 H 12.469094 11.495892 9.143145 8.436065 8.970731 41 H 10.032703 9.047173 6.716815 5.958795 6.533075 42 H 3.746849 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764664 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443088 7.635037 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311127 25 C 7.860054 8.854171 9.104447 8.441197 7.427834 26 C 8.978160 10.009007 10.353539 9.760304 8.737640 27 C 10.205360 11.173331 11.427582 10.790025 9.824484 28 C 10.446537 11.313107 11.397081 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637187 30 C 8.183618 9.042788 9.079132 8.294130 7.385329 31 C 11.806785 12.625484 12.648683 11.896907 11.066914 32 H 5.022099 5.272419 5.523187 5.428418 5.116991 33 H 4.326195 5.477206 6.377111 6.268847 5.258814 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301782 8.500317 9.179465 8.815797 7.695209 38 H 9.019574 10.118996 10.601401 10.097359 9.031147 39 H 11.084431 12.076799 12.391903 11.797291 10.820095 40 H 9.928041 10.632415 10.461309 9.592839 8.845141 41 H 7.522085 8.312469 8.234561 7.375500 6.506917 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501403 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611472 7.815831 9.848790 10.014918 11.361000 33 H 4.654336 5.272040 6.597476 7.208645 8.652889 34 H 3.878788 4.603140 6.249859 6.590046 7.960241 35 H 6.019941 7.085483 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745694 13.970247 12.973709 11.643845 33 H 9.498645 10.850582 11.413426 10.727880 9.359919 34 H 8.962729 10.244835 10.626509 9.803558 8.458161 35 H 11.200824 12.229438 12.146159 11.013153 9.865945 36 H 6.255097 7.328275 7.317860 6.226124 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557065 8.540291 7.252821 43 H 7.687939 8.939146 9.300264 8.493916 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831816 4.165772 0.000000 34 H 12.013312 5.238449 3.875804 0.000000 35 H 13.354651 6.164877 7.358882 4.263599 0.000000 36 H 8.635675 6.801067 5.435326 4.512440 5.832501 37 H 6.602037 10.685239 7.203739 6.999236 10.108706 38 H 4.578058 12.489755 9.224877 8.874738 11.476843 39 H 2.673830 14.627308 11.564009 11.055348 13.195012 40 H 2.675627 13.320206 11.360376 10.322327 11.135889 41 H 4.595037 10.901769 8.938425 7.911329 9.007744 42 H 10.880832 4.589660 3.830964 4.538072 6.141138 43 H 10.675091 5.132821 2.758113 4.520726 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118241 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057378 8.464797 10.376227 8.880174 43 H 3.312645 6.016611 7.648381 9.759164 9.028159 41 42 43 41 H 0.000000 42 H 6.517096 0.000000 43 H 6.661542 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988888640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000046 -0.000000097 2 9 -0.000001361 0.000000858 0.000000627 3 9 0.000000179 -0.000000088 -0.000000049 4 8 -0.000000844 -0.000000042 -0.000000194 5 1 -0.000000967 0.000000174 0.000000021 6 7 -0.000001652 -0.000000556 -0.000000835 7 7 -0.000000888 -0.000000562 -0.000000652 8 7 -0.000000971 -0.000000529 -0.000000620 9 7 0.000000484 0.000000050 0.000000018 10 7 0.000002596 0.000000217 0.000000613 11 6 -0.000001380 -0.000000512 -0.000000751 12 6 -0.000001374 -0.000000503 -0.000000739 13 6 -0.000000556 -0.000000496 -0.000000549 14 6 -0.000000478 -0.000000111 -0.000000168 15 6 -0.000000568 0.000000148 0.000000039 16 6 -0.000000917 0.000000399 0.000000242 17 6 -0.000001002 0.000000678 0.000000405 18 6 -0.000000577 0.000000662 0.000000574 19 6 -0.000000285 0.000000148 0.000000296 20 6 -0.000000328 0.000000205 0.000000036 21 6 -0.000000018 -0.000000111 -0.000000169 22 6 0.000000047 -0.000000031 0.000000064 23 6 0.000000087 -0.000000001 0.000000003 24 6 0.000000477 -0.000000023 0.000000171 25 6 0.000000956 0.000000086 0.000000196 26 6 0.000000983 0.000000057 0.000000215 27 6 0.000001386 0.000000220 0.000000357 28 6 0.000001800 0.000000127 0.000000438 29 6 0.000001759 0.000000097 0.000000477 30 6 0.000001352 0.000000097 0.000000293 31 6 0.000002262 0.000000151 0.000000440 32 1 -0.000001491 -0.000000568 -0.000000786 33 1 -0.000001475 -0.000000533 -0.000000726 34 1 -0.000001247 0.000000391 0.000000199 35 1 -0.000000695 0.000000798 0.000000692 36 1 0.000000252 -0.000000056 -0.000000039 37 1 -0.000000008 -0.000000002 0.000000029 38 1 0.000000681 0.000000021 0.000000134 39 1 0.000001431 0.000000109 0.000000314 40 1 0.000002086 0.000000156 0.000000472 41 1 0.000001326 0.000000097 0.000000281 42 1 -0.000000229 -0.000000537 -0.000000581 43 1 -0.000000469 -0.000000639 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000732 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 0.000000023 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -5.05D-11 DEPred=-2.11D-12 R= 2.39D+01 Trust test= 2.39D+01 RLast= 3.01D-05 DXMaxT set to 6.80D-02 ITU= 0 -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 0.00333 0.00502 0.00643 0.01042 Eigenvalues --- 0.01167 0.01453 0.01516 0.01703 0.01788 Eigenvalues --- 0.01803 0.01813 0.01870 0.02034 0.02064 Eigenvalues --- 0.02065 0.02127 0.02129 0.02132 0.02169 Eigenvalues --- 0.02171 0.02175 0.02200 0.02207 0.02222 Eigenvalues --- 0.02295 0.02339 0.02402 0.02471 0.02497 Eigenvalues --- 0.02525 0.03764 0.04703 0.04930 0.05048 Eigenvalues --- 0.05496 0.06253 0.06662 0.07173 0.07372 Eigenvalues --- 0.07692 0.08457 0.09406 0.11375 0.12761 Eigenvalues --- 0.14951 0.15627 0.15846 0.15933 0.15943 Eigenvalues --- 0.15998 0.16006 0.16010 0.16018 0.16115 Eigenvalues --- 0.16194 0.16287 0.18652 0.20936 0.22027 Eigenvalues --- 0.22486 0.22972 0.23234 0.23508 0.23717 Eigenvalues --- 0.23903 0.23991 0.24203 0.24732 0.24998 Eigenvalues --- 0.25123 0.25223 0.25349 0.25804 0.26196 Eigenvalues --- 0.27418 0.28233 0.31985 0.33123 0.34253 Eigenvalues --- 0.34421 0.34645 0.34974 0.35221 0.35319 Eigenvalues --- 0.35355 0.35376 0.35447 0.35538 0.35792 Eigenvalues --- 0.35847 0.35953 0.36327 0.36523 0.39571 Eigenvalues --- 0.39938 0.40733 0.41159 0.41749 0.42377 Eigenvalues --- 0.42933 0.43519 0.44729 0.45553 0.45650 Eigenvalues --- 0.46517 0.46654 0.46792 0.47163 0.48664 Eigenvalues --- 0.49099 0.50789 0.51374 0.51772 0.52167 Eigenvalues --- 0.53545 0.54006 0.54233 0.55588 0.57131 Eigenvalues --- 0.59813 0.65794 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.00103266D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46313 0.53687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 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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=-1.252294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722198 2 9 0 -0.344626 7.429128 1.436358 3 9 0 2.935297 10.161329 4.811831 4 8 0 2.705965 5.928593 5.037248 5 1 0 1.759621 5.737549 4.981069 6 7 0 5.192522 6.072624 1.650338 7 7 0 4.919209 8.139586 2.530211 8 7 0 4.746492 7.191467 3.479072 9 7 0 1.871251 7.726628 8.747200 10 7 0 -0.085125 9.145824 15.957054 11 6 0 5.184445 7.418026 1.456079 12 6 0 4.908890 5.969443 2.936393 13 6 0 4.399285 7.547558 4.832454 14 6 0 2.894558 7.320997 5.129490 15 6 0 2.003236 8.103132 4.109751 16 6 0 1.188527 7.401939 3.214832 17 6 0 0.434567 8.117082 2.295687 18 6 0 0.418761 9.513232 2.279190 19 6 0 1.253088 10.205489 3.141730 20 6 0 2.035538 9.495653 4.013517 21 6 0 2.541450 7.843362 6.467346 22 6 0 2.191626 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344344 24 6 0 1.638471 6.848871 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087298 6.426583 12.139277 27 6 0 0.738383 6.892052 13.397498 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752876 9.169313 12.548694 30 6 0 1.101186 8.693360 11.295439 31 6 0 0.208376 8.751769 14.903175 32 1 0 5.385814 7.880648 0.499117 33 1 0 4.813291 5.058839 3.509643 34 1 0 1.163270 6.319346 3.177515 35 1 0 -0.289945 10.011576 1.617426 36 1 0 2.551167 8.921209 6.593091 37 1 0 1.619587 4.619119 9.951753 38 1 0 1.218514 5.359175 11.999981 39 1 0 0.598022 6.196834 14.217719 40 1 0 0.621687 10.233144 12.713726 41 1 0 1.244600 9.382794 10.471199 42 1 0 4.654371 8.595585 4.973358 43 1 0 4.976524 6.932570 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704902 5.639824 4.204149 4.794878 7 N 6.493141 5.423027 3.637189 4.009011 4.664707 8 N 5.283233 5.490778 3.725151 2.861208 3.645720 9 N 2.604125 7.645065 4.748378 4.206355 4.260591 10 N 9.347134 14.624123 11.591815 11.721046 11.640088 11 C 7.244796 5.529117 4.883180 4.602830 5.194129 12 C 5.538197 5.655105 4.998424 3.044362 3.761964 13 C 4.247364 5.835425 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628933 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664725 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604444 4.429059 4.369622 24 C 2.562535 8.546223 6.069025 4.898915 4.877800 25 C 3.992492 9.772818 7.075509 6.358728 6.313710 26 C 4.677401 10.844721 8.429406 7.301158 7.222654 27 C 6.056671 12.022072 9.446072 8.642535 8.556405 28 C 6.763770 12.233641 9.302720 9.136623 9.067803 29 C 6.318064 11.301184 8.099760 8.410627 8.370154 30 C 5.010538 10.044407 6.896090 7.027390 7.002972 31 C 8.187782 13.542908 10.547899 10.561477 10.485231 32 H 8.292506 5.824108 5.459491 5.620208 6.150614 33 H 4.971043 6.043252 5.590881 2.744243 3.456971 34 H 4.758282 2.556755 4.535625 2.447693 1.986688 35 H 8.069287 2.589365 4.541898 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200702 5.096880 38 H 4.386846 10.877419 8.813485 7.142577 7.049899 39 H 6.740794 12.875182 10.471428 9.423186 9.320727 40 H 7.154149 11.660844 8.233948 9.044429 9.016609 41 H 4.968123 9.379275 5.957601 6.602645 6.610187 42 H 4.912578 6.233855 2.330849 3.303515 4.067924 43 H 3.882245 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936248 6.025494 0.000000 10 N 15.555714 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595903 2.433340 1.441873 4.663503 12.100459 14 C 4.352422 3.394930 2.484012 3.781471 11.377374 15 C 4.510346 3.316501 2.958774 4.654579 12.075058 16 C 4.499633 3.864042 3.573967 5.583783 12.923914 17 C 5.218661 4.490827 4.566165 6.621068 13.709899 18 C 5.917942 4.712107 5.055646 6.865627 13.692073 19 C 5.901184 4.252336 4.626230 6.160209 12.928505 20 C 5.221905 3.514921 3.597801 5.056105 12.135389 21 C 5.776441 4.608961 3.770539 2.379186 9.932263 22 C 6.738634 5.839260 4.842326 1.342754 8.902517 23 C 8.441840 7.958106 6.792557 2.305603 7.773700 24 C 8.859980 8.015754 6.988509 1.337405 6.858202 25 C 10.282704 9.326121 8.353179 2.437233 5.387201 26 C 11.269250 10.485803 9.432598 3.716300 4.831590 27 C 12.589940 11.710404 10.701858 4.858516 3.508415 28 C 13.006009 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986992 34 H 4.316018 4.223666 3.700137 5.788183 13.147778 35 H 6.750843 5.610064 6.065018 7.792653 14.367199 36 H 6.286653 4.767133 4.184325 2.555288 9.730585 37 H 9.153798 8.852145 7.634796 3.342289 7.711079 38 H 11.109314 10.540511 9.402649 4.075718 5.629974 39 H 13.381477 12.611296 11.554983 5.821336 3.491205 40 H 12.672846 11.249696 10.561470 4.855652 3.492996 41 H 10.215229 8.837851 8.121268 2.471386 5.649684 42 H 4.206828 2.499408 2.052540 4.768933 11.975273 43 H 3.976754 3.231228 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329774 3.270154 1.550408 0.000000 15 C 4.198980 3.791072 2.563594 1.563987 0.000000 16 C 4.365871 3.996333 3.598177 2.565738 1.398679 17 C 4.873906 5.004241 4.741153 3.836111 2.398280 18 C 5.270592 5.757744 5.121289 4.365739 2.801767 19 C 5.105579 5.599209 4.452157 3.868580 2.433042 20 C 4.557700 4.674452 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833291 5.512341 3.559486 2.568578 3.622749 23 C 8.808031 7.152508 5.610281 4.727247 5.849973 24 C 9.018855 7.590065 5.664521 4.791295 5.769109 25 C 10.383946 9.015164 6.985197 6.162139 7.046381 26 C 11.484785 9.975301 8.100340 7.294058 8.253668 27 C 12.753102 11.299516 9.337658 8.555293 9.451391 28 C 13.025696 11.746390 9.601147 8.841507 9.606334 29 C 12.072776 10.950250 8.687160 7.940256 8.597436 30 C 10.729048 9.580814 7.345780 6.566467 7.266097 31 C 14.400157 13.154469 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287715 4.952577 33 H 3.149706 1.080257 2.848675 3.379763 4.186199 34 H 4.510021 3.769647 3.836551 2.794793 2.180940 35 H 6.059825 6.716130 6.196505 5.451135 3.887483 36 H 5.965116 5.257683 2.898672 2.195615 2.671414 37 H 9.629048 7.864996 6.519946 5.672734 6.812819 38 H 11.451696 9.805097 8.141238 7.339040 8.390519 39 H 13.615654 12.079057 10.215540 9.441066 10.381696 40 H 12.469092 11.495891 9.143143 8.436064 8.970731 41 H 10.032700 9.047170 6.716812 5.958794 6.533076 42 H 3.746849 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764664 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277762 3.001215 22 C 4.499335 5.668193 6.089953 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666196 24 C 6.553109 7.636260 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978156 10.009002 10.353534 9.760301 8.737638 27 C 10.205357 11.173326 11.427577 10.790022 9.824482 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509700 10.311774 10.280692 9.477070 8.637185 30 C 8.183618 9.042788 9.079132 8.294129 7.385328 31 C 11.806782 12.625480 12.648680 11.896904 11.066912 32 H 5.022100 5.272420 5.523188 5.428418 5.116991 33 H 4.326193 5.477204 6.377109 6.268845 5.258813 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019569 10.118989 10.601395 10.097355 9.031145 39 H 11.084426 12.076793 12.391897 11.797286 10.820092 40 H 9.928042 10.632416 10.461310 9.592838 8.845140 41 H 7.522087 8.312471 8.234564 7.375501 6.506918 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611472 7.815832 9.848791 10.014920 11.361001 33 H 4.654335 5.272040 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019940 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472122 5.189039 5.367201 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493394 13.745697 13.970248 12.973708 11.643844 33 H 9.498649 10.850586 11.413428 10.727880 9.359919 34 H 8.962725 10.244831 10.626507 9.803557 8.458160 35 H 11.200818 12.229431 12.146155 11.013152 9.865945 36 H 6.255098 7.328275 7.317859 6.226124 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557067 8.540290 7.252819 43 H 7.687944 8.939151 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013310 5.238450 3.875802 0.000000 35 H 13.354646 6.164878 7.358880 4.263599 0.000000 36 H 8.635675 6.801067 5.435325 4.512439 5.832501 37 H 6.602038 10.685240 7.203740 6.999235 10.108705 38 H 4.578058 12.489760 9.224882 8.874733 11.476835 39 H 2.673830 14.627311 11.564014 11.055343 13.195004 40 H 2.675627 13.320204 11.360375 10.322327 11.135890 41 H 4.595037 10.901767 8.938422 7.911330 9.007746 42 H 10.880833 4.589660 3.830964 4.538072 6.141138 43 H 10.675094 5.132821 2.758113 4.520726 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674516 7.057379 8.464803 10.376231 8.880171 43 H 3.312646 6.016613 7.648390 9.759171 9.028157 41 42 43 41 H 0.000000 42 H 6.517092 0.000000 43 H 6.661537 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988996988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2300 1543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000377 -0.000000034 -0.000000058 2 9 -0.000001369 0.000000838 0.000000603 3 9 0.000000167 -0.000000086 -0.000000046 4 8 -0.000000859 -0.000000052 -0.000000194 5 1 -0.000000948 0.000000175 0.000000024 6 7 -0.000001640 -0.000000558 -0.000000814 7 7 -0.000000911 -0.000000519 -0.000000659 8 7 -0.000000941 -0.000000529 -0.000000655 9 7 0.000000492 -0.000000026 0.000000056 10 7 0.000002603 0.000000209 0.000000591 11 6 -0.000001384 -0.000000532 -0.000000719 12 6 -0.000001399 -0.000000530 -0.000000746 13 6 -0.000000541 -0.000000484 -0.000000533 14 6 -0.000000513 -0.000000110 -0.000000146 15 6 -0.000000521 0.000000098 0.000000086 16 6 -0.000000917 0.000000389 0.000000240 17 6 -0.000001023 0.000000628 0.000000420 18 6 -0.000000659 0.000000548 0.000000495 19 6 -0.000000263 0.000000479 0.000000315 20 6 -0.000000257 0.000000088 0.000000076 21 6 -0.000000043 -0.000000112 -0.000000096 22 6 0.000000050 -0.000000004 0.000000008 23 6 0.000000094 0.000000012 -0.000000036 24 6 0.000000488 0.000000036 0.000000124 25 6 0.000000952 0.000000074 0.000000191 26 6 0.000000993 0.000000070 0.000000185 27 6 0.000001407 0.000000117 0.000000327 28 6 0.000001814 0.000000117 0.000000391 29 6 0.000001772 0.000000145 0.000000394 30 6 0.000001353 0.000000071 0.000000281 31 6 0.000002217 0.000000209 0.000000592 32 1 -0.000001489 -0.000000566 -0.000000778 33 1 -0.000001472 -0.000000534 -0.000000734 34 1 -0.000001243 0.000000391 0.000000195 35 1 -0.000000693 0.000000818 0.000000680 36 1 0.000000256 -0.000000090 -0.000000043 37 1 -0.000000002 0.000000025 0.000000014 38 1 0.000000690 0.000000040 0.000000147 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000170 0.000000481 41 1 0.000001311 0.000000093 0.000000293 42 1 -0.000000230 -0.000000542 -0.000000583 43 1 -0.000000476 -0.000000639 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000014 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= 4.73D-11 DEPred=-1.25D-12 R=-3.78D+01 Trust test=-3.78D+01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -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 --- 0.00041 0.00318 0.00502 0.00626 0.01019 Eigenvalues --- 0.01174 0.01454 0.01515 0.01699 0.01788 Eigenvalues --- 0.01798 0.01842 0.01871 0.02034 0.02064 Eigenvalues --- 0.02066 0.02120 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02221 Eigenvalues --- 0.02293 0.02342 0.02403 0.02476 0.02499 Eigenvalues --- 0.02529 0.03719 0.04719 0.04925 0.05141 Eigenvalues --- 0.05497 0.06264 0.06660 0.07123 0.07378 Eigenvalues --- 0.07685 0.08458 0.09413 0.11394 0.12742 Eigenvalues --- 0.14828 0.15641 0.15858 0.15930 0.15939 Eigenvalues --- 0.15997 0.16006 0.16011 0.16020 0.16115 Eigenvalues --- 0.16220 0.16275 0.18586 0.21054 0.22025 Eigenvalues --- 0.22499 0.22966 0.23182 0.23547 0.23724 Eigenvalues --- 0.23910 0.24001 0.24206 0.24745 0.25009 Eigenvalues --- 0.25123 0.25234 0.25355 0.25804 0.26209 Eigenvalues --- 0.27428 0.28241 0.31911 0.33078 0.34228 Eigenvalues --- 0.34428 0.34666 0.34975 0.35223 0.35320 Eigenvalues --- 0.35354 0.35375 0.35447 0.35538 0.35796 Eigenvalues --- 0.35851 0.35952 0.36438 0.36527 0.39604 Eigenvalues --- 0.40042 0.40832 0.41225 0.41702 0.42375 Eigenvalues --- 0.42866 0.43475 0.44709 0.45545 0.45656 Eigenvalues --- 0.46522 0.46681 0.46783 0.47212 0.48724 Eigenvalues --- 0.49077 0.50612 0.51432 0.51764 0.52171 Eigenvalues --- 0.53514 0.54097 0.54217 0.55621 0.57188 Eigenvalues --- 0.59787 0.65602 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.31650586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.06979045D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 -0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33477 0.00000 0.00000 0.00000 0.00000 -0.33477 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76738 0.00000 0.00000 0.00000 0.00000 0.76738 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 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-3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08472 0.00000 0.00000 0.00006 0.00006 -3.08466 D80 0.05719 0.00000 0.00000 0.00005 0.00005 0.05724 D81 0.06739 0.00000 0.00000 0.00006 0.00006 0.06745 D82 -3.07389 0.00000 0.00000 0.00006 0.00006 -3.07383 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.948871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190582 5.354110 7.722193 2 9 0 -0.344610 7.429153 1.436333 3 9 0 2.935303 10.161330 4.811835 4 8 0 2.705944 5.928595 5.037245 5 1 0 1.759598 5.737558 4.981063 6 7 0 5.192522 6.072607 1.650351 7 7 0 4.919218 8.139572 2.530221 8 7 0 4.746488 7.191455 3.479081 9 7 0 1.871241 7.726630 8.747199 10 7 0 -0.085104 9.145815 15.957065 11 6 0 5.184455 7.418009 1.456090 12 6 0 4.908881 5.969429 2.936403 13 6 0 4.399276 7.547549 4.832461 14 6 0 2.894546 7.320998 5.129489 15 6 0 2.003236 8.103140 4.109745 16 6 0 1.188529 7.401953 3.214818 17 6 0 0.434581 8.117101 2.295668 18 6 0 0.418784 9.513251 2.279172 19 6 0 1.253108 10.205503 3.141720 20 6 0 2.035547 9.495660 4.013513 21 6 0 2.541437 7.843364 6.467345 22 6 0 2.191610 7.121822 7.591967 23 6 0 1.765911 5.502190 9.344341 24 6 0 1.638462 6.848874 9.729038 25 6 0 1.271394 7.318900 11.074010 26 6 0 1.087362 6.426587 12.139292 27 6 0 0.738453 6.892053 13.397516 28 6 0 0.569005 8.267549 13.606998 29 6 0 0.752821 9.169305 12.548687 30 6 0 1.101126 8.693355 11.295429 31 6 0 0.208392 8.751762 14.903184 32 1 0 5.385834 7.880629 0.499129 33 1 0 4.813272 5.058826 3.509654 34 1 0 1.163266 6.319360 3.177501 35 1 0 -0.289913 10.011600 1.617402 36 1 0 2.551158 8.921211 6.593090 37 1 0 1.619562 4.619122 9.951748 38 1 0 1.218630 5.359183 12.000005 39 1 0 0.598143 6.196838 14.217748 40 1 0 0.621585 10.233132 12.713710 41 1 0 1.244490 9.382786 10.471178 42 1 0 4.654368 8.595574 4.973365 43 1 0 4.976507 6.932558 5.526997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088373 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455816 4.580467 0.967069 0.000000 6 N 6.811398 5.704897 5.639830 4.204148 4.794880 7 N 6.493137 5.423022 3.637196 4.009011 4.664708 8 N 5.283227 5.490774 3.725156 2.861208 3.645721 9 N 2.604125 7.645080 4.748376 4.206355 4.260593 10 N 9.347132 14.624155 11.591819 11.721046 11.640092 11 C 7.244791 5.529112 4.883187 4.602829 5.194131 12 C 5.538190 5.655101 4.998429 3.044361 3.761965 13 C 4.247358 5.835422 2.995913 2.351663 3.204068 14 C 3.329613 4.913575 2.858330 1.408142 1.953821 15 C 4.543351 3.621294 2.365973 2.466312 2.532692 16 C 5.051158 2.348247 3.635360 2.791875 2.493181 17 C 6.337573 1.348654 4.094335 4.179101 3.824819 18 C 7.075606 2.374155 3.628671 5.068315 4.832582 19 C 6.737626 3.628934 2.370869 4.898539 4.858214 20 C 5.561545 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814801 2.875553 2.395535 2.693460 22 C 1.772503 6.664735 4.185788 2.866172 2.986577 23 C 1.683341 8.408571 6.604443 4.429058 4.369626 24 C 2.562535 8.546242 6.069023 4.898914 4.877803 25 C 3.992491 9.772842 7.075509 6.358727 6.313714 26 C 4.677400 10.844769 8.429402 7.301156 7.222666 27 C 6.056669 12.022121 9.446069 8.642535 8.556417 28 C 6.763769 12.233670 9.302723 9.136623 9.067806 29 C 6.318063 11.301190 8.099766 8.410627 8.370150 30 C 5.010538 10.044407 6.896096 7.027390 7.002966 31 C 8.187781 13.542939 10.547902 10.561477 10.485235 32 H 8.292501 5.824103 5.459500 5.620208 6.150616 33 H 4.971033 6.043248 5.590884 2.744241 3.456970 34 H 4.758289 2.556755 4.535625 2.447692 1.986691 35 H 8.069296 2.589365 4.541899 6.110762 5.812241 36 H 3.758869 6.099496 2.204162 3.376442 3.655249 37 H 2.416028 9.179681 7.672415 5.200701 5.096884 38 H 4.386843 10.877484 8.813476 7.142574 7.049919 39 H 6.740793 12.875245 10.471423 9.423185 9.320743 40 H 7.154149 11.660834 8.233958 9.044429 9.016600 41 H 4.968123 9.379251 5.957612 6.602645 6.610173 42 H 4.912573 6.233852 2.330851 3.303515 4.067924 43 H 3.882236 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936246 6.025490 0.000000 10 N 15.555707 14.364397 13.522717 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014543 15.525200 12 C 1.320996 2.207852 1.346929 6.788252 14.302690 13 C 3.595903 2.433340 1.441873 4.663497 12.100451 14 C 4.352422 3.394931 2.484013 3.781471 11.377375 15 C 4.510348 3.316501 2.958774 4.654585 12.075070 16 C 4.499631 3.864039 3.573963 5.583793 12.923933 17 C 5.218659 4.490823 4.566161 6.621081 13.709926 18 C 5.917941 4.712105 5.055644 6.865641 13.692102 19 C 5.901186 4.252337 4.626230 6.160219 12.928527 20 C 5.221908 3.514924 3.597803 5.056110 12.135402 21 C 5.776441 4.608962 3.770538 2.379186 9.932265 22 C 6.738630 5.839259 4.842323 1.342755 8.902518 23 C 8.441831 7.958100 6.792549 2.305603 7.773698 24 C 8.859973 8.015749 6.988502 1.337404 6.858202 25 C 10.282696 9.326117 8.353171 2.437233 5.387200 26 C 11.269230 10.485786 9.432576 3.716298 4.831590 27 C 12.589921 11.710389 10.701838 4.858515 3.508415 28 C 13.006002 11.901081 11.008362 5.060242 2.592687 29 C 12.168575 10.899031 10.105396 4.217046 3.509944 30 C 10.799786 9.576710 8.754408 2.832156 4.831430 31 C 14.410310 13.253561 12.391086 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446265 33 H 2.151416 3.234425 2.133893 6.573021 13.986979 34 H 4.316014 4.223662 3.700132 5.788193 13.147796 35 H 6.750841 5.610061 6.065015 7.792669 14.367236 36 H 6.286655 4.767135 4.184326 2.555288 9.730588 37 H 9.153790 8.852139 7.634788 3.342288 7.711074 38 H 11.109282 10.540481 9.402614 4.075715 5.629975 39 H 13.381451 12.611273 11.554955 5.821335 3.491205 40 H 12.672859 11.249715 10.561486 4.855656 3.492996 41 H 10.215246 8.837874 8.121290 2.471391 5.649684 42 H 4.206828 2.499408 2.052540 4.768929 11.975267 43 H 3.976754 3.231228 2.076992 4.543449 11.802742 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270154 1.550408 0.000000 15 C 4.198982 3.791072 2.563593 1.563987 0.000000 16 C 4.365868 3.996330 3.598174 2.565737 1.398679 17 C 4.873903 5.004238 4.741151 3.836111 2.398280 18 C 5.270591 5.757742 5.121287 4.365739 2.801767 19 C 5.105581 5.599210 4.452157 3.868580 2.433042 20 C 4.557704 4.674454 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833289 5.512336 3.559482 2.568578 3.622753 23 C 8.808024 7.152498 5.610273 4.727246 5.849978 24 C 9.018850 7.590056 5.664513 4.791294 5.769116 25 C 10.383942 9.015155 6.985188 6.162139 7.046389 26 C 11.484768 9.975278 8.100316 7.294054 8.253683 27 C 12.753086 11.299495 9.337637 8.555291 9.451406 28 C 13.025692 11.746381 9.601139 8.841507 9.606344 29 C 12.072784 10.950253 8.687167 7.940260 8.597440 30 C 10.729057 9.580818 7.345789 6.566470 7.266099 31 C 14.400154 13.154460 10.974202 10.236583 10.960862 32 H 1.081825 3.133764 4.456681 5.287716 4.952579 33 H 3.149706 1.080257 2.848675 3.379763 4.186198 34 H 4.510016 3.769643 3.836548 2.794792 2.180940 35 H 6.059822 6.716128 6.196503 5.451135 3.887484 36 H 5.965118 5.257683 2.898673 2.195615 2.671416 37 H 9.629041 7.864987 6.519939 5.672733 6.812825 38 H 11.451667 9.805061 8.141200 7.339033 8.390536 39 H 13.615631 12.079027 10.215510 9.441062 10.381714 40 H 12.469109 11.495903 9.143161 8.436070 8.970732 41 H 10.032720 9.047187 6.716837 5.958800 6.533071 42 H 3.746848 3.333261 1.087788 2.178507 2.831401 43 H 4.105020 2.764664 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550230 4.681523 4.983469 4.277765 3.001216 22 C 4.499342 5.668202 6.089962 5.494959 4.297069 23 C 6.443098 7.635049 8.235288 7.801065 6.666201 24 C 6.553121 7.636276 8.005437 7.403258 6.311132 25 C 7.860067 8.854189 9.104465 8.441210 7.427842 26 C 8.978185 10.009040 10.353572 9.760327 8.737652 27 C 10.205385 11.173365 11.427617 10.790050 9.824497 28 C 10.446552 11.313128 11.397103 10.665163 9.782329 29 C 9.509704 10.311779 10.280701 9.477079 8.637192 30 C 8.183619 9.042789 9.079135 8.294134 7.385333 31 C 11.806801 12.625506 12.648708 11.896926 11.066925 32 H 5.022098 5.272417 5.523187 5.428421 5.116996 33 H 4.326191 5.477202 6.377108 6.268845 5.258814 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857399 4.848445 3.904651 2.692595 37 H 7.301792 8.500329 9.179477 8.815806 7.695214 38 H 9.019607 10.119041 10.601444 10.097387 9.031160 39 H 11.084463 12.076843 12.391947 11.797321 10.820110 40 H 9.928038 10.632410 10.461306 9.592840 8.845145 41 H 7.522073 8.312453 8.234548 7.375493 6.506916 42 H 4.065618 5.020517 5.103036 4.185136 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556704 1.471262 0.000000 26 C 6.024333 4.730843 3.021042 2.508259 1.401755 27 C 7.223781 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265553 2.794515 29 C 6.476109 5.552600 4.974125 3.757550 2.422311 30 C 5.109538 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624675 5.695425 4.224410 32 H 6.611473 7.815831 9.848786 10.014916 11.360997 33 H 4.654333 5.272034 6.597465 7.208635 8.652879 34 H 3.878791 4.603146 6.249869 6.590056 7.960253 35 H 6.019945 7.085493 9.179693 8.917405 9.955689 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207359 4.846069 2.715239 2.748222 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958009 6.194955 5.919792 4.625527 3.406408 41 H 4.481358 3.781382 4.074392 2.669588 2.150292 42 H 2.694860 3.885125 6.084211 5.896022 7.091704 43 H 2.764668 3.472114 5.189026 5.367187 6.681802 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493378 13.745683 13.970246 12.973717 11.643854 33 H 9.498622 10.850561 11.413415 10.727880 9.359921 34 H 8.962754 10.244860 10.626523 9.803560 8.458160 35 H 11.200865 12.229480 12.146187 11.013162 9.865949 36 H 6.255095 7.328273 7.317862 6.226130 4.926104 37 H 2.887129 4.220886 5.270250 5.310320 4.321300 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293283 9.444717 9.557060 8.540301 7.252832 43 H 7.687907 8.939117 9.300252 8.493921 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831805 4.165772 0.000000 34 H 12.013327 5.238446 3.875798 0.000000 35 H 13.354681 6.164875 7.358878 4.263599 0.000000 36 H 8.635678 6.801071 5.435325 4.512441 5.832504 37 H 6.602032 10.685235 7.203728 6.999246 10.108722 38 H 4.578059 12.489733 9.224843 8.874772 11.476895 39 H 2.673830 14.627291 11.563981 11.055380 13.195066 40 H 2.675627 13.320222 11.360384 10.322321 11.135886 41 H 4.595037 10.901787 8.938437 7.911315 9.007727 42 H 10.880827 4.589660 3.830964 4.538069 6.141134 43 H 10.675079 5.132820 2.758114 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610477 2.214451 0.000000 39 H 8.328978 4.661677 2.450521 0.000000 40 H 6.550296 6.335732 4.961976 4.307476 0.000000 41 H 4.118252 4.806557 4.304342 4.960324 2.477912 42 H 2.674517 7.057373 8.464761 10.376199 8.880195 43 H 3.312645 6.016601 7.648332 9.759124 9.028176 41 42 43 41 H 0.000000 42 H 6.517125 0.000000 43 H 6.661569 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149021 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986975148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000049 -0.000000074 2 9 -0.000001365 0.000000841 0.000000608 3 9 0.000000122 -0.000000118 -0.000000103 4 8 -0.000000871 -0.000000107 -0.000000177 5 1 -0.000000941 0.000000180 0.000000022 6 7 -0.000001678 -0.000000559 -0.000000805 7 7 -0.000000891 -0.000000490 -0.000000671 8 7 -0.000000964 -0.000000543 -0.000000661 9 7 0.000000487 -0.000000025 0.000000032 10 7 0.000002605 0.000000210 0.000000595 11 6 -0.000001385 -0.000000537 -0.000000714 12 6 -0.000001355 -0.000000546 -0.000000747 13 6 -0.000000549 -0.000000495 -0.000000518 14 6 -0.000000513 -0.000000041 -0.000000199 15 6 -0.000000512 0.000000063 0.000000101 16 6 -0.000000931 0.000000408 0.000000230 17 6 -0.000001022 0.000000603 0.000000418 18 6 -0.000000653 0.000000581 0.000000490 19 6 -0.000000259 0.000000433 0.000000337 20 6 -0.000000212 0.000000175 0.000000107 21 6 -0.000000040 -0.000000090 -0.000000104 22 6 0.000000041 -0.000000005 0.000000017 23 6 0.000000103 0.000000025 -0.000000034 24 6 0.000000490 0.000000012 0.000000162 25 6 0.000000953 0.000000071 0.000000186 26 6 0.000000982 0.000000082 0.000000190 27 6 0.000001402 0.000000088 0.000000316 28 6 0.000001817 0.000000127 0.000000390 29 6 0.000001784 0.000000151 0.000000389 30 6 0.000001359 0.000000072 0.000000300 31 6 0.000002215 0.000000205 0.000000583 32 1 -0.000001493 -0.000000564 -0.000000777 33 1 -0.000001469 -0.000000527 -0.000000740 34 1 -0.000001242 0.000000388 0.000000191 35 1 -0.000000697 0.000000822 0.000000692 36 1 0.000000251 -0.000000087 -0.000000037 37 1 -0.000000015 0.000000020 0.000000012 38 1 0.000000674 0.000000039 0.000000157 39 1 0.000001426 0.000000107 0.000000334 40 1 0.000002087 0.000000167 0.000000486 41 1 0.000001325 0.000000098 0.000000302 42 1 -0.000000226 -0.000000540 -0.000000578 43 1 -0.000000475 -0.000000641 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000016 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 2.73D-12 DEPred=-2.95D-12 R=-9.25D-01 Trust test=-9.25D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -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 --- 0.00041 0.00331 0.00503 0.00640 0.01004 Eigenvalues --- 0.01171 0.01459 0.01515 0.01701 0.01786 Eigenvalues --- 0.01797 0.01812 0.01868 0.02038 0.02064 Eigenvalues --- 0.02066 0.02115 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02219 Eigenvalues --- 0.02296 0.02343 0.02405 0.02473 0.02499 Eigenvalues --- 0.02528 0.03687 0.04697 0.04938 0.05131 Eigenvalues --- 0.05494 0.06246 0.06667 0.07168 0.07380 Eigenvalues --- 0.07664 0.08458 0.09403 0.11473 0.12748 Eigenvalues --- 0.14915 0.15623 0.15840 0.15927 0.15940 Eigenvalues --- 0.15998 0.16006 0.16013 0.16020 0.16116 Eigenvalues --- 0.16198 0.16281 0.18615 0.20957 0.22024 Eigenvalues --- 0.22509 0.22960 0.23156 0.23521 0.23719 Eigenvalues --- 0.23920 0.24011 0.24206 0.24737 0.25001 Eigenvalues --- 0.25125 0.25236 0.25354 0.25806 0.26217 Eigenvalues --- 0.27426 0.28247 0.31875 0.33149 0.34240 Eigenvalues --- 0.34413 0.34658 0.34975 0.35222 0.35320 Eigenvalues --- 0.35353 0.35376 0.35447 0.35539 0.35797 Eigenvalues --- 0.35848 0.35962 0.36343 0.36512 0.39631 Eigenvalues --- 0.40011 0.40711 0.41204 0.41684 0.42377 Eigenvalues --- 0.42899 0.43520 0.44679 0.45543 0.45650 Eigenvalues --- 0.46528 0.46668 0.46746 0.47204 0.48745 Eigenvalues --- 0.49020 0.50475 0.51398 0.51790 0.52170 Eigenvalues --- 0.53505 0.54037 0.54221 0.55640 0.57233 Eigenvalues --- 0.59766 0.65658 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.47546201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31311 0.68689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 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0.00000 0.06824 D59 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 -0.00000 0.00000 0.07765 D72 -3.12267 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 -0.00000 0.00000 -3.06793 D74 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D75 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00361 D76 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08466 -0.00000 -0.00004 0.00000 -0.00004 -3.08470 D80 0.05724 -0.00000 -0.00004 -0.00000 -0.00004 0.05720 D81 0.06745 -0.00000 -0.00004 0.00000 -0.00004 0.06741 D82 -3.07383 -0.00000 -0.00004 -0.00000 -0.00004 -3.07387 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 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 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.964870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344619 7.429135 1.436348 3 9 0 2.935298 10.161329 4.811833 4 8 0 2.705958 5.928594 5.037247 5 1 0 1.759613 5.737552 4.981067 6 7 0 5.192522 6.072619 1.650342 7 7 0 4.919213 8.139582 2.530215 8 7 0 4.746490 7.191464 3.479075 9 7 0 1.871247 7.726629 8.747200 10 7 0 -0.085117 9.145821 15.957058 11 6 0 5.184449 7.418022 1.456083 12 6 0 4.908886 5.969439 2.936396 13 6 0 4.399282 7.547555 4.832457 14 6 0 2.894553 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109749 16 6 0 1.188528 7.401943 3.214827 17 6 0 0.434572 8.117087 2.295680 18 6 0 0.418769 9.513237 2.279183 19 6 0 1.253094 10.205493 3.141726 20 6 0 2.035540 9.495655 4.013515 21 6 0 2.541445 7.843363 6.467346 22 6 0 2.191620 7.121821 7.591969 23 6 0 1.765923 5.502189 9.344343 24 6 0 1.638468 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087318 6.426584 12.139282 27 6 0 0.738405 6.892053 13.397504 28 6 0 0.568999 8.267552 13.606994 29 6 0 0.752860 9.169310 12.548692 30 6 0 1.101167 8.693359 11.295436 31 6 0 0.208383 8.751767 14.903179 32 1 0 5.385823 7.880643 0.499122 33 1 0 4.813282 5.058835 3.509646 34 1 0 1.163270 6.319350 3.177510 35 1 0 -0.289934 10.011583 1.617416 36 1 0 2.551163 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218550 5.359178 11.999988 39 1 0 0.598060 6.196835 14.217728 40 1 0 0.621656 10.233140 12.713722 41 1 0 1.244566 9.382791 10.471193 42 1 0 4.654369 8.595581 4.973361 43 1 0 4.976518 6.932567 5.526991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811403 5.704898 5.639826 4.204149 4.794878 7 N 6.493140 5.423026 3.637191 4.009012 4.664708 8 N 5.283231 5.490775 3.725152 2.861208 3.645720 9 N 2.604125 7.645071 4.748377 4.206355 4.260592 10 N 9.347134 14.624136 11.591816 11.721046 11.640090 11 C 7.244795 5.529114 4.883182 4.602830 5.194130 12 C 5.538195 5.655101 4.998425 3.044361 3.761964 13 C 4.247362 5.835424 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179101 3.824817 18 C 7.075601 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664729 4.185788 2.866172 2.986577 23 C 1.683341 8.408560 6.604443 4.429059 4.369624 24 C 2.562535 8.546231 6.069024 4.898914 4.877802 25 C 3.992491 9.772827 7.075509 6.358728 6.313712 26 C 4.677401 10.844738 8.429404 7.301157 7.222658 27 C 6.056670 12.022089 9.446071 8.642535 8.556410 28 C 6.763770 12.233652 9.302721 9.136623 9.067805 29 C 6.318063 11.301188 8.099761 8.410627 8.370154 30 C 5.010538 10.044410 6.896092 7.027390 7.002971 31 C 8.187782 13.542920 10.547900 10.561477 10.485233 32 H 8.292505 5.824106 5.459494 5.620209 6.150615 33 H 4.971040 6.043247 5.590882 2.744241 3.456969 34 H 4.758284 2.556755 4.535625 2.447693 1.986689 35 H 8.069290 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179670 7.672415 5.200701 5.096882 38 H 4.386845 10.877440 8.813482 7.142575 7.049906 39 H 6.740794 12.875204 10.471426 9.423185 9.320733 40 H 7.154149 11.660844 8.233950 9.044429 9.016607 41 H 4.968123 9.379269 5.957604 6.602645 6.610184 42 H 4.912576 6.233854 2.330850 3.303515 4.067924 43 H 3.882242 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936247 6.025493 0.000000 10 N 15.555711 14.364398 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595903 2.433340 1.441873 4.663501 12.100456 14 C 4.352422 3.394931 2.484013 3.781470 11.377374 15 C 4.510346 3.316502 2.958773 4.654581 12.075063 16 C 4.499631 3.864041 3.573965 5.583787 12.923921 17 C 5.218658 4.490826 4.566163 6.621073 13.709910 18 C 5.917939 4.712106 5.055645 6.865632 13.692084 19 C 5.901183 4.252336 4.626229 6.160213 12.928513 20 C 5.221905 3.514923 3.597801 5.056107 12.135394 21 C 5.776441 4.608961 3.770538 2.379186 9.932263 22 C 6.738633 5.839260 4.842325 1.342754 8.902517 23 C 8.441837 7.958104 6.792555 2.305603 7.773699 24 C 8.859978 8.015753 6.988506 1.337404 6.858202 25 C 10.282701 9.326120 8.353176 2.437233 5.387201 26 C 11.269244 10.485798 9.432591 3.716299 4.831590 27 C 12.589934 11.710399 10.701851 4.858516 3.508415 28 C 13.006007 11.901083 11.008367 5.060242 2.592687 29 C 12.168572 10.899024 10.105391 4.217045 3.509945 30 C 10.799782 9.576703 8.754403 2.832154 4.831430 31 C 14.410314 13.253563 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446265 33 H 2.151416 3.234425 2.133893 6.573025 13.986988 34 H 4.316015 4.223665 3.700135 5.788187 13.147785 35 H 6.750840 5.610063 6.065016 7.792659 14.367213 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153796 8.852143 7.634793 3.342288 7.711078 38 H 11.109304 10.540501 9.402638 4.075717 5.629975 39 H 13.381469 12.611288 11.554974 5.821336 3.491205 40 H 12.672850 11.249702 10.561475 4.855654 3.492996 41 H 10.215234 8.837858 8.121275 2.471387 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975270 43 H 3.976754 3.231228 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270154 1.550408 0.000000 15 C 4.198981 3.791070 2.563593 1.563987 0.000000 16 C 4.365870 3.996330 3.598175 2.565737 1.398679 17 C 4.873904 5.004237 4.741152 3.836111 2.398280 18 C 5.270590 5.757741 5.121288 4.365739 2.801767 19 C 5.105579 5.599208 4.452157 3.868580 2.433043 20 C 4.557701 4.674452 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492372 1.478990 2.432162 22 C 6.833290 5.512339 3.559484 2.568578 3.622750 23 C 8.808029 7.152505 5.610278 4.727246 5.849975 24 C 9.018853 7.590062 5.664518 4.791295 5.769111 25 C 10.383945 9.015161 6.985194 6.162139 7.046384 26 C 11.484780 9.975293 8.100332 7.294056 8.253673 27 C 12.753097 11.299509 9.337651 8.555292 9.451397 28 C 13.025694 11.746387 9.601144 8.841507 9.606338 29 C 12.072778 10.950250 8.687162 7.940257 8.597438 30 C 10.729051 9.580815 7.345783 6.566468 7.266098 31 C 14.400156 13.154466 10.974206 10.236582 10.960855 32 H 1.081825 3.133764 4.456681 5.287715 4.952578 33 H 3.149706 1.080257 2.848675 3.379762 4.186196 34 H 4.510019 3.769644 3.836549 2.794793 2.180940 35 H 6.059823 6.716127 6.196504 5.451135 3.887484 36 H 5.965117 5.257683 2.898672 2.195615 2.671415 37 H 9.629046 7.864993 6.519943 5.672733 6.812821 38 H 11.451687 9.805086 8.141226 7.339038 8.390525 39 H 13.615647 12.079048 10.215530 9.441064 10.381702 40 H 12.469097 11.495894 9.143148 8.436066 8.970732 41 H 10.032706 9.047175 6.716820 5.958796 6.533075 42 H 3.746848 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764665 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668197 6.089957 5.494955 4.297067 23 C 6.443091 7.635040 8.235279 7.801059 6.666197 24 C 6.553113 7.636267 8.005427 7.403250 6.311128 25 C 7.860058 8.854176 9.104452 8.441201 7.427836 26 C 8.978166 10.009015 10.353547 9.760310 8.737643 27 C 10.205367 11.173340 11.427591 10.790031 9.824487 28 C 10.446542 11.313114 11.397087 10.665151 9.782321 29 C 9.509703 10.311777 10.280697 9.477074 8.637188 30 C 8.183620 9.042790 9.079135 8.294132 7.385330 31 C 11.806790 12.625491 12.648691 11.896912 11.066917 32 H 5.022100 5.272419 5.523187 5.428418 5.116993 33 H 4.326189 5.477200 6.377106 6.268843 5.258812 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904650 2.692594 37 H 7.301785 8.500320 9.179468 8.815800 7.695210 38 H 9.019582 10.119007 10.601411 10.097365 9.031150 39 H 11.084439 12.076810 12.391914 11.797298 10.820098 40 H 9.928042 10.632416 10.461311 9.592840 8.845142 41 H 7.522084 8.312467 8.234560 7.375500 6.506918 42 H 4.065620 5.020519 5.103038 4.185137 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223782 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552599 4.974127 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611473 7.815832 9.848789 10.014918 11.360999 33 H 4.654334 5.272038 6.597473 7.208643 8.652886 34 H 3.878789 4.603142 6.249862 6.590049 7.960244 35 H 6.019942 7.085486 9.179683 8.917393 9.955674 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084216 5.896027 7.091709 43 H 2.764670 3.472119 5.189035 5.367196 6.681811 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493389 13.745692 13.970247 12.973710 11.643847 33 H 9.498640 10.850578 11.413424 10.727880 9.359919 34 H 8.962735 10.244841 10.626513 9.803559 8.458162 35 H 11.200835 12.229449 12.146167 11.013158 9.865949 36 H 6.255097 7.328275 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293300 9.444732 9.557064 8.540292 7.252823 43 H 7.687932 8.939140 9.300262 8.493916 7.168940 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013317 5.238449 3.875797 0.000000 35 H 13.354660 6.164876 7.358876 4.263599 0.000000 36 H 8.635676 6.801068 5.435325 4.512440 5.832502 37 H 6.602036 10.685239 7.203736 6.999239 10.108711 38 H 4.578058 12.489751 9.224870 8.874746 11.476855 39 H 2.673830 14.627305 11.564003 11.055356 13.195025 40 H 2.675627 13.320209 11.360377 10.322327 11.135891 41 H 4.595037 10.901773 8.938426 7.911327 9.007743 42 H 10.880831 4.589660 3.830964 4.538071 6.141136 43 H 10.675088 5.132820 2.758114 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550288 6.335736 4.961976 4.307476 0.000000 41 H 4.118243 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057377 8.464789 10.376221 8.880178 43 H 3.312645 6.016609 7.648371 9.759156 9.028162 41 42 43 41 H 0.000000 42 H 6.517102 0.000000 43 H 6.661547 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988569734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2897 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000361 -0.000000049 -0.000000102 2 9 -0.000001365 0.000000848 0.000000612 3 9 0.000000118 -0.000000124 -0.000000104 4 8 -0.000000855 -0.000000077 -0.000000200 5 1 -0.000000949 0.000000181 0.000000029 6 7 -0.000001660 -0.000000570 -0.000000790 7 7 -0.000000907 -0.000000508 -0.000000662 8 7 -0.000000945 -0.000000546 -0.000000655 9 7 0.000000489 -0.000000006 0.000000060 10 7 0.000002601 0.000000212 0.000000602 11 6 -0.000001381 -0.000000518 -0.000000730 12 6 -0.000001381 -0.000000541 -0.000000738 13 6 -0.000000533 -0.000000482 -0.000000529 14 6 -0.000000496 -0.000000120 -0.000000164 15 6 -0.000000541 0.000000160 0.000000061 16 6 -0.000000951 0.000000389 0.000000221 17 6 -0.000001010 0.000000615 0.000000434 18 6 -0.000000642 0.000000590 0.000000498 19 6 -0.000000255 0.000000360 0.000000332 20 6 -0.000000223 0.000000170 0.000000114 21 6 -0.000000040 -0.000000087 -0.000000101 22 6 0.000000048 -0.000000005 -0.000000006 23 6 0.000000075 0.000000011 0.000000016 24 6 0.000000488 0.000000019 0.000000131 25 6 0.000000957 0.000000061 0.000000196 26 6 0.000000991 0.000000080 0.000000213 27 6 0.000001415 0.000000123 0.000000317 28 6 0.000001808 0.000000143 0.000000400 29 6 0.000001763 0.000000124 0.000000414 30 6 0.000001338 0.000000091 0.000000308 31 6 0.000002236 0.000000185 0.000000530 32 1 -0.000001489 -0.000000562 -0.000000783 33 1 -0.000001469 -0.000000528 -0.000000744 34 1 -0.000001235 0.000000386 0.000000191 35 1 -0.000000691 0.000000821 0.000000688 36 1 0.000000255 -0.000000082 -0.000000041 37 1 -0.000000003 0.000000013 0.000000024 38 1 0.000000686 0.000000035 0.000000145 39 1 0.000001436 0.000000109 0.000000333 40 1 0.000002076 0.000000160 0.000000478 41 1 0.000001317 0.000000096 0.000000289 42 1 -0.000000230 -0.000000538 -0.000000579 43 1 -0.000000485 -0.000000642 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000731 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 0.000000008 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -3.73D-11 DEPred=-6.96D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -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 --- 0.00042 0.00317 0.00503 0.00630 0.00997 Eigenvalues --- 0.01175 0.01467 0.01516 0.01698 0.01788 Eigenvalues --- 0.01800 0.01848 0.01869 0.02036 0.02064 Eigenvalues --- 0.02068 0.02110 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02175 0.02200 0.02208 0.02217 Eigenvalues --- 0.02293 0.02348 0.02405 0.02477 0.02502 Eigenvalues --- 0.02531 0.03681 0.04713 0.04928 0.05210 Eigenvalues --- 0.05496 0.06265 0.06667 0.07116 0.07373 Eigenvalues --- 0.07639 0.08458 0.09407 0.11398 0.12730 Eigenvalues --- 0.14793 0.15664 0.15860 0.15928 0.15942 Eigenvalues --- 0.15998 0.16006 0.16013 0.16022 0.16110 Eigenvalues --- 0.16219 0.16298 0.18617 0.21060 0.22023 Eigenvalues --- 0.22516 0.22954 0.23139 0.23551 0.23728 Eigenvalues --- 0.23921 0.24021 0.24206 0.24754 0.25017 Eigenvalues --- 0.25125 0.25245 0.25360 0.25805 0.26212 Eigenvalues --- 0.27429 0.28251 0.31844 0.33116 0.34237 Eigenvalues --- 0.34417 0.34679 0.34975 0.35223 0.35320 Eigenvalues --- 0.35354 0.35378 0.35446 0.35541 0.35798 Eigenvalues --- 0.35857 0.35955 0.36463 0.36558 0.39654 Eigenvalues --- 0.40086 0.40835 0.41212 0.41694 0.42378 Eigenvalues --- 0.42916 0.43516 0.44727 0.45550 0.45666 Eigenvalues --- 0.46526 0.46693 0.46740 0.47250 0.48726 Eigenvalues --- 0.48990 0.50380 0.51445 0.51799 0.52178 Eigenvalues --- 0.53484 0.54086 0.54241 0.55678 0.57288 Eigenvalues --- 0.59780 0.65667 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.09006957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70909 0.29091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 -0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88463 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 0.00000 -0.03878 D71 0.07765 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06793 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01494 0.00000 -0.00000 -0.00000 -0.00000 0.01494 D75 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 -0.00000 -0.00000 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D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 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=-9.494463D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354109 7.722195 2 9 0 -0.344616 7.429140 1.436344 3 9 0 2.935299 10.161329 4.811834 4 8 0 2.705954 5.928594 5.037247 5 1 0 1.759609 5.737554 4.981066 6 7 0 5.192521 6.072616 1.650344 7 7 0 4.919216 8.139580 2.530217 8 7 0 4.746490 7.191461 3.479077 9 7 0 1.871246 7.726629 8.747200 10 7 0 -0.085113 9.145819 15.957060 11 6 0 5.184451 7.418019 1.456085 12 6 0 4.908883 5.969436 2.936397 13 6 0 4.399280 7.547553 4.832458 14 6 0 2.894551 7.320997 5.129490 15 6 0 2.003236 8.103135 4.109748 16 6 0 1.188529 7.401946 3.214824 17 6 0 0.434575 8.117091 2.295676 18 6 0 0.418774 9.513241 2.279180 19 6 0 1.253098 10.205495 3.141724 20 6 0 2.035542 9.495656 4.013514 21 6 0 2.541443 7.843363 6.467346 22 6 0 2.191617 7.121821 7.591969 23 6 0 1.765920 5.502189 9.344342 24 6 0 1.638466 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087331 6.426585 12.139285 27 6 0 0.738419 6.892053 13.397507 28 6 0 0.569001 8.267551 13.606995 29 6 0 0.752848 9.169309 12.548691 30 6 0 1.101155 8.693358 11.295434 31 6 0 0.208385 8.751766 14.903180 32 1 0 5.385827 7.880640 0.499124 33 1 0 4.813277 5.058833 3.509647 34 1 0 1.163269 6.319353 3.177507 35 1 0 -0.289928 10.011587 1.617412 36 1 0 2.551162 8.921210 6.593091 37 1 0 1.619574 4.619120 9.951750 38 1 0 1.218573 5.359179 11.999993 39 1 0 0.598084 6.196836 14.217734 40 1 0 0.621635 10.233137 12.713718 41 1 0 1.244544 9.382790 10.471189 42 1 0 4.654369 8.595579 4.973362 43 1 0 4.976515 6.932564 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811402 5.704896 5.639826 4.204149 4.794879 7 N 6.493140 5.423026 3.637193 4.009013 4.664708 8 N 5.283230 5.490775 3.725153 2.861208 3.645720 9 N 2.604125 7.645074 4.748377 4.206355 4.260593 10 N 9.347133 14.624142 11.591817 11.721046 11.640091 11 C 7.244794 5.529114 4.883183 4.602831 5.194131 12 C 5.538193 5.655099 4.998426 3.044361 3.761963 13 C 4.247361 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814800 2.875554 2.395535 2.693460 22 C 1.772503 6.664731 4.185788 2.866172 2.986577 23 C 1.683341 8.408563 6.604443 4.429058 4.369624 24 C 2.562535 8.546234 6.069024 4.898914 4.877802 25 C 3.992491 9.772832 7.075509 6.358727 6.313713 26 C 4.677400 10.844747 8.429404 7.301157 7.222660 27 C 6.056670 12.022099 9.446070 8.642535 8.556412 28 C 6.763769 12.233657 9.302721 9.136623 9.067805 29 C 6.318063 11.301189 8.099763 8.410627 8.370153 30 C 5.010538 10.044409 6.896093 7.027390 7.002969 31 C 8.187782 13.542925 10.547901 10.561477 10.485234 32 H 8.292504 5.824106 5.459495 5.620210 6.150616 33 H 4.971038 6.043245 5.590882 2.744240 3.456968 34 H 4.758286 2.556755 4.535625 2.447693 1.986689 35 H 8.069292 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376442 3.655250 37 H 2.416027 9.179673 7.672415 5.200701 5.096882 38 H 4.386845 10.877453 8.813480 7.142575 7.049910 39 H 6.740793 12.875216 10.471425 9.423185 9.320736 40 H 7.154149 11.660841 8.233953 9.044429 9.016605 41 H 4.968123 9.379264 5.957607 6.602645 6.610181 42 H 4.912575 6.233853 2.330850 3.303515 4.067924 43 H 3.882241 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936247 6.025492 0.000000 10 N 15.555710 14.364398 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525201 12 C 1.320996 2.207852 1.346929 6.788254 14.302694 13 C 3.595903 2.433340 1.441873 4.663500 12.100455 14 C 4.352422 3.394932 2.484013 3.781470 11.377375 15 C 4.510346 3.316502 2.958773 4.654582 12.075065 16 C 4.499630 3.864042 3.573964 5.583789 12.923925 17 C 5.218657 4.490826 4.566162 6.621075 13.709915 18 C 5.917939 4.712106 5.055644 6.865635 13.692089 19 C 5.901183 4.252337 4.626229 6.160215 12.928518 20 C 5.221905 3.514924 3.597801 5.056108 12.135396 21 C 5.776441 4.608962 3.770538 2.379186 9.932264 22 C 6.738632 5.839260 4.842324 1.342754 8.902518 23 C 8.441836 7.958103 6.792553 2.305603 7.773699 24 C 8.859977 8.015752 6.988505 1.337404 6.858202 25 C 10.282700 9.326119 8.353175 2.437233 5.387201 26 C 11.269240 10.485794 9.432587 3.716299 4.831590 27 C 12.589930 11.710396 10.701848 4.858516 3.508415 28 C 13.006006 11.901082 11.008366 5.060242 2.592687 29 C 12.168573 10.899026 10.105392 4.217045 3.509945 30 C 10.799783 9.576705 8.754404 2.832155 4.831430 31 C 14.410313 13.253562 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446265 33 H 2.151416 3.234425 2.133893 6.573024 13.986986 34 H 4.316014 4.223665 3.700134 5.788189 13.147788 35 H 6.750839 5.610063 6.065015 7.792662 14.367220 36 H 6.286654 4.767134 4.184325 2.555288 9.730587 37 H 9.153794 8.852142 7.634792 3.342288 7.711077 38 H 11.109298 10.540495 9.402631 4.075717 5.629975 39 H 13.381464 12.611284 11.554969 5.821336 3.491205 40 H 12.672852 11.249706 10.561478 4.855654 3.492996 41 H 10.215237 8.837863 8.121279 2.471388 5.649684 42 H 4.206828 2.499407 2.052540 4.768931 11.975269 43 H 3.976754 3.231227 2.076993 4.543454 11.802749 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270154 1.550408 0.000000 15 C 4.198981 3.791070 2.563593 1.563987 0.000000 16 C 4.365870 3.996329 3.598175 2.565737 1.398679 17 C 4.873904 5.004236 4.741152 3.836111 2.398280 18 C 5.270590 5.757740 5.121288 4.365739 2.801767 19 C 5.105579 5.599207 4.452157 3.868580 2.433043 20 C 4.557702 4.674451 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492372 1.478990 2.432163 22 C 6.833290 5.512338 3.559484 2.568578 3.622751 23 C 8.808028 7.152503 5.610276 4.727246 5.849976 24 C 9.018852 7.590060 5.664517 4.791295 5.769113 25 C 10.383944 9.015160 6.985192 6.162139 7.046386 26 C 11.484777 9.975289 8.100327 7.294056 8.253676 27 C 12.753094 11.299505 9.337647 8.555292 9.451400 28 C 13.025693 11.746385 9.601142 8.841507 9.606340 29 C 12.072780 10.950251 8.687163 7.940258 8.597439 30 C 10.729053 9.580816 7.345785 6.566469 7.266099 31 C 14.400155 13.154465 10.974205 10.236582 10.960857 32 H 1.081825 3.133764 4.456681 5.287716 4.952578 33 H 3.149706 1.080257 2.848675 3.379761 4.186195 34 H 4.510019 3.769642 3.836549 2.794793 2.180940 35 H 6.059823 6.716126 6.196504 5.451135 3.887484 36 H 5.965117 5.257683 2.898672 2.195615 2.671415 37 H 9.629045 7.864991 6.519942 5.672733 6.812822 38 H 11.451681 9.805079 8.141219 7.339036 8.390528 39 H 13.615643 12.079042 10.215524 9.441064 10.381705 40 H 12.469101 11.495897 9.143152 8.436067 8.970732 41 H 10.032711 9.047179 6.716825 5.958797 6.533074 42 H 3.746848 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764665 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681522 4.983468 4.277764 3.001216 22 C 4.499339 5.668198 6.089958 5.494957 4.297067 23 C 6.443093 7.635043 8.235281 7.801061 6.666198 24 C 6.553116 7.636270 8.005430 7.403253 6.311129 25 C 7.860060 8.854180 9.104456 8.441204 7.427838 26 C 8.978172 10.009022 10.353555 9.760315 8.737646 27 C 10.205372 11.173347 11.427599 10.790037 9.824490 28 C 10.446545 11.313118 11.397092 10.665154 9.782324 29 C 9.509703 10.311778 10.280698 9.477076 8.637190 30 C 8.183619 9.042790 9.079135 8.294133 7.385331 31 C 11.806793 12.625495 12.648696 11.896916 11.066919 32 H 5.022100 5.272419 5.523188 5.428419 5.116994 33 H 4.326188 5.477198 6.377105 6.268842 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692594 37 H 7.301787 8.500323 9.179471 8.815801 7.695211 38 H 9.019589 10.119017 10.601421 10.097372 9.031153 39 H 11.084446 12.076820 12.391924 11.797305 10.820102 40 H 9.928041 10.632415 10.461310 9.592841 8.845143 41 H 7.522081 8.312463 8.234557 7.375498 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611473 7.815832 9.848789 10.014918 11.360999 33 H 4.654334 5.272037 6.597471 7.208641 8.652884 34 H 3.878790 4.603143 6.249864 6.590051 7.960247 35 H 6.019943 7.085488 9.179686 8.917397 9.955678 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846071 2.715239 2.748223 2.168120 39 H 8.158199 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084214 5.896025 7.091708 43 H 2.764669 3.472118 5.189032 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745690 13.970247 12.973713 11.643849 33 H 9.498635 10.850573 11.413421 10.727880 9.359919 34 H 8.962741 10.244847 10.626516 9.803559 8.458161 35 H 11.200844 12.229458 12.146173 11.013159 9.865949 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293295 9.444728 9.557063 8.540295 7.252826 43 H 7.687925 8.939134 9.300259 8.493918 7.168942 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013320 5.238450 3.875795 0.000000 35 H 13.354666 6.164876 7.358874 4.263599 0.000000 36 H 8.635676 6.801069 5.435324 4.512441 5.832503 37 H 6.602035 10.685238 7.203734 6.999241 10.108714 38 H 4.578058 12.489746 9.224862 8.874754 11.476867 39 H 2.673830 14.627301 11.563997 11.055363 13.195037 40 H 2.675627 13.320213 11.360379 10.322325 11.135890 41 H 4.595037 10.901777 8.938429 7.911324 9.007739 42 H 10.880830 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758115 4.520725 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335735 4.961976 4.307476 0.000000 41 H 4.118246 4.806559 4.304342 4.960324 2.477911 42 H 2.674516 7.057376 8.464781 10.376214 8.880183 43 H 3.312645 6.016607 7.648360 9.759147 9.028167 41 42 43 41 H 0.000000 42 H 6.517108 0.000000 43 H 6.661553 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988139396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2166 442. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1712. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 -0.000000065 -0.000000170 2 9 -0.000001365 0.000000856 0.000000625 3 9 0.000000079 -0.000000173 -0.000000148 4 8 -0.000000848 -0.000000080 -0.000000203 5 1 -0.000000949 0.000000190 0.000000036 6 7 -0.000001660 -0.000000580 -0.000000780 7 7 -0.000000918 -0.000000485 -0.000000682 8 7 -0.000000931 -0.000000546 -0.000000656 9 7 0.000000471 0.000000063 0.000000104 10 7 0.000002601 0.000000212 0.000000598 11 6 -0.000001384 -0.000000517 -0.000000718 12 6 -0.000001382 -0.000000556 -0.000000753 13 6 -0.000000532 -0.000000480 -0.000000522 14 6 -0.000000464 -0.000000177 -0.000000238 15 6 -0.000000568 0.000000273 0.000000048 16 6 -0.000000979 0.000000349 0.000000205 17 6 -0.000000989 0.000000657 0.000000424 18 6 -0.000000554 0.000000785 0.000000590 19 6 -0.000000253 -0.000000082 0.000000350 20 6 -0.000000258 0.000000397 0.000000065 21 6 -0.000000021 -0.000000038 -0.000000150 22 6 0.000000037 -0.000000068 0.000000002 23 6 0.000000055 0.000000025 0.000000089 24 6 0.000000480 -0.000000028 0.000000183 25 6 0.000000953 0.000000060 0.000000195 26 6 0.000000988 0.000000085 0.000000182 27 6 0.000001412 0.000000044 0.000000299 28 6 0.000001817 0.000000146 0.000000363 29 6 0.000001785 0.000000169 0.000000366 30 6 0.000001353 0.000000070 0.000000303 31 6 0.000002210 0.000000219 0.000000632 32 1 -0.000001492 -0.000000563 -0.000000780 33 1 -0.000001465 -0.000000524 -0.000000745 34 1 -0.000001230 0.000000377 0.000000193 35 1 -0.000000692 0.000000801 0.000000698 36 1 0.000000254 -0.000000045 -0.000000035 37 1 -0.000000005 -0.000000002 0.000000029 38 1 0.000000670 0.000000036 0.000000145 39 1 0.000001417 0.000000105 0.000000344 40 1 0.000002089 0.000000167 0.000000491 41 1 0.000001332 0.000000101 0.000000295 42 1 -0.000000232 -0.000000529 -0.000000574 43 1 -0.000000490 -0.000000649 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000037 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 Trust test= 0.00D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -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 --- 0.00037 0.00341 0.00504 0.00647 0.00985 Eigenvalues --- 0.01169 0.01470 0.01516 0.01702 0.01786 Eigenvalues --- 0.01795 0.01812 0.01876 0.02041 0.02064 Eigenvalues --- 0.02068 0.02107 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02181 0.02201 0.02208 0.02221 Eigenvalues --- 0.02300 0.02347 0.02408 0.02473 0.02501 Eigenvalues --- 0.02528 0.03686 0.04695 0.04945 0.05189 Eigenvalues --- 0.05496 0.06255 0.06673 0.07180 0.07362 Eigenvalues --- 0.07614 0.08458 0.09382 0.11312 0.12745 Eigenvalues --- 0.14953 0.15664 0.15832 0.15922 0.15943 Eigenvalues --- 0.15998 0.16006 0.16015 0.16019 0.16109 Eigenvalues --- 0.16198 0.16293 0.18681 0.20946 0.22024 Eigenvalues --- 0.22527 0.22946 0.23120 0.23526 0.23726 Eigenvalues --- 0.23922 0.24032 0.24193 0.24745 0.25010 Eigenvalues --- 0.25127 0.25243 0.25365 0.25806 0.26207 Eigenvalues --- 0.27424 0.28258 0.31788 0.33193 0.34228 Eigenvalues --- 0.34392 0.34656 0.34976 0.35221 0.35321 Eigenvalues --- 0.35354 0.35379 0.35446 0.35542 0.35798 Eigenvalues --- 0.35861 0.35965 0.36414 0.36504 0.39704 Eigenvalues --- 0.40037 0.40688 0.41267 0.41685 0.42382 Eigenvalues --- 0.43023 0.43577 0.44749 0.45567 0.45620 Eigenvalues --- 0.46533 0.46684 0.46739 0.47236 0.48586 Eigenvalues --- 0.49009 0.50394 0.51421 0.51810 0.52177 Eigenvalues --- 0.53446 0.53973 0.54240 0.55644 0.57290 Eigenvalues --- 0.59776 0.65768 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.52311850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24738 0.75262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.469642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190598 5.354109 7.722196 2 9 0 -0.344619 7.429136 1.436348 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705957 5.928594 5.037247 5 1 0 1.759612 5.737552 4.981067 6 7 0 5.192521 6.072618 1.650342 7 7 0 4.919215 8.139582 2.530216 8 7 0 4.746490 7.191463 3.479075 9 7 0 1.871247 7.726629 8.747200 10 7 0 -0.085116 9.145821 15.957058 11 6 0 5.184450 7.418021 1.456084 12 6 0 4.908884 5.969438 2.936396 13 6 0 4.399281 7.547555 4.832457 14 6 0 2.894553 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109749 16 6 0 1.188528 7.401944 3.214826 17 6 0 0.434573 8.117088 2.295679 18 6 0 0.418770 9.513238 2.279182 19 6 0 1.253095 10.205493 3.141725 20 6 0 2.035541 9.495655 4.013515 21 6 0 2.541445 7.843363 6.467346 22 6 0 2.191619 7.121821 7.591969 23 6 0 1.765923 5.502189 9.344343 24 6 0 1.638468 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087321 6.426584 12.139283 27 6 0 0.738409 6.892053 13.397505 28 6 0 0.568999 8.267552 13.606994 29 6 0 0.752856 9.169310 12.548692 30 6 0 1.101164 8.693358 11.295435 31 6 0 0.208383 8.751767 14.903179 32 1 0 5.385825 7.880643 0.499122 33 1 0 4.813279 5.058835 3.509646 34 1 0 1.163269 6.319351 3.177510 35 1 0 -0.289933 10.011584 1.617415 36 1 0 2.551163 8.921210 6.593091 37 1 0 1.619578 4.619120 9.951751 38 1 0 1.218556 5.359178 11.999990 39 1 0 0.598066 6.196835 14.217730 40 1 0 0.621650 10.233139 12.713721 41 1 0 1.244560 9.382791 10.471192 42 1 0 4.654369 8.595581 4.973361 43 1 0 4.976518 6.932566 5.526991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811403 5.704897 5.639825 4.204149 4.794879 7 N 6.493140 5.423027 3.637192 4.009013 4.664709 8 N 5.283231 5.490775 3.725152 2.861208 3.645720 9 N 2.604125 7.645072 4.748377 4.206355 4.260592 10 N 9.347134 14.624137 11.591817 11.721046 11.640090 11 C 7.244795 5.529115 4.883182 4.602831 5.194131 12 C 5.538195 5.655100 4.998425 3.044361 3.761963 13 C 4.247362 5.835424 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051154 2.348247 3.635360 2.791875 2.493179 17 C 6.337568 1.348654 4.094335 4.179101 3.824817 18 C 7.075601 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628933 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185789 2.866172 2.986576 23 C 1.683341 8.408561 6.604444 4.429059 4.369624 24 C 2.562535 8.546231 6.069025 4.898914 4.877801 25 C 3.992491 9.772828 7.075509 6.358728 6.313712 26 C 4.677401 10.844740 8.429405 7.301157 7.222658 27 C 6.056670 12.022092 9.446071 8.642535 8.556410 28 C 6.763770 12.233653 9.302721 9.136623 9.067804 29 C 6.318063 11.301188 8.099762 8.410627 8.370153 30 C 5.010538 10.044409 6.896092 7.027390 7.002970 31 C 8.187782 13.542921 10.547901 10.561477 10.485233 32 H 8.292505 5.824108 5.459494 5.620210 6.150616 33 H 4.971039 6.043245 5.590881 2.744240 3.456967 34 H 4.758285 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672416 5.200701 5.096881 38 H 4.386845 10.877444 8.813482 7.142576 7.049907 39 H 6.740794 12.875207 10.471426 9.423185 9.320733 40 H 7.154149 11.660842 8.233951 9.044429 9.016606 41 H 4.968123 9.379268 5.957605 6.602645 6.610182 42 H 4.912576 6.233854 2.330850 3.303515 4.067924 43 H 3.882242 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025493 0.000000 10 N 15.555711 14.364399 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595903 2.433340 1.441873 4.663501 12.100456 14 C 4.352422 3.394932 2.484013 3.781471 11.377374 15 C 4.510345 3.316502 2.958773 4.654582 12.075063 16 C 4.499630 3.864042 3.573964 5.583788 12.923922 17 C 5.218657 4.490827 4.566162 6.621074 13.709911 18 C 5.917938 4.712107 5.055644 6.865633 13.692085 19 C 5.901182 4.252337 4.626229 6.160214 12.928515 20 C 5.221904 3.514923 3.597801 5.056107 12.135395 21 C 5.776441 4.608962 3.770538 2.379186 9.932264 22 C 6.738632 5.839260 4.842325 1.342754 8.902517 23 C 8.441837 7.958104 6.792554 2.305603 7.773699 24 C 8.859978 8.015753 6.988506 1.337405 6.858202 25 C 10.282701 9.326120 8.353176 2.437233 5.387201 26 C 11.269243 10.485797 9.432590 3.716299 4.831590 27 C 12.589933 11.710399 10.701851 4.858516 3.508415 28 C 13.006007 11.901083 11.008367 5.060242 2.592687 29 C 12.168572 10.899025 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410314 13.253563 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573025 13.986987 34 H 4.316015 4.223667 3.700134 5.788188 13.147786 35 H 6.750839 5.610064 6.065015 7.792660 14.367215 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153796 8.852144 7.634793 3.342288 7.711077 38 H 11.109303 10.540500 9.402637 4.075717 5.629975 39 H 13.381468 12.611288 11.554973 5.821336 3.491205 40 H 12.672850 11.249703 10.561476 4.855654 3.492996 41 H 10.215235 8.837859 8.121276 2.471388 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975270 43 H 3.976754 3.231227 2.076993 4.543456 11.802751 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270153 1.550408 0.000000 15 C 4.198981 3.791070 2.563593 1.563987 0.000000 16 C 4.365870 3.996329 3.598175 2.565737 1.398679 17 C 4.873905 5.004236 4.741152 3.836111 2.398280 18 C 5.270591 5.757740 5.121288 4.365739 2.801767 19 C 5.105579 5.599207 4.452157 3.868580 2.433042 20 C 4.557701 4.674451 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492372 1.478990 2.432162 22 C 6.833291 5.512339 3.559484 2.568578 3.622751 23 C 8.808029 7.152504 5.610278 4.727246 5.849975 24 C 9.018853 7.590062 5.664518 4.791295 5.769112 25 C 10.383945 9.015161 6.985194 6.162139 7.046384 26 C 11.484779 9.975293 8.100331 7.294056 8.253674 27 C 12.753096 11.299508 9.337650 8.555292 9.451397 28 C 13.025694 11.746387 9.601144 8.841507 9.606338 29 C 12.072779 10.950251 8.687162 7.940257 8.597438 30 C 10.729052 9.580815 7.345783 6.566468 7.266098 31 C 14.400156 13.154466 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287716 4.952578 33 H 3.149706 1.080257 2.848676 3.379761 4.186195 34 H 4.510020 3.769643 3.836549 2.794793 2.180940 35 H 6.059823 6.716126 6.196504 5.451135 3.887484 36 H 5.965117 5.257683 2.898672 2.195615 2.671415 37 H 9.629046 7.864993 6.519943 5.672734 6.812822 38 H 11.451686 9.805084 8.141224 7.339037 8.390526 39 H 13.615646 12.079046 10.215529 9.441064 10.381703 40 H 12.469098 11.495895 9.143149 8.436066 8.970732 41 H 10.032708 9.047176 6.716821 5.958796 6.533075 42 H 3.746848 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764665 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499338 5.668197 6.089957 5.494956 4.297067 23 C 6.443091 7.635041 8.235280 7.801060 6.666198 24 C 6.553114 7.636267 8.005428 7.403251 6.311129 25 C 7.860058 8.854177 9.104453 8.441202 7.427837 26 C 8.978168 10.009017 10.353549 9.760312 8.737644 27 C 10.205368 11.173342 11.427593 10.790033 9.824488 28 C 10.446542 11.313114 11.397089 10.665152 9.782322 29 C 9.509702 10.311777 10.280697 9.477075 8.637189 30 C 8.183619 9.042790 9.079135 8.294132 7.385330 31 C 11.806790 12.625492 12.648692 11.896913 11.066918 32 H 5.022101 5.272420 5.523188 5.428419 5.116993 33 H 4.326187 5.477198 6.377104 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904650 2.692594 37 H 7.301785 8.500321 9.179469 8.815800 7.695211 38 H 9.019584 10.119009 10.601414 10.097367 9.031151 39 H 11.084440 12.076812 12.391917 11.797300 10.820099 40 H 9.928042 10.632416 10.461310 9.592841 8.845143 41 H 7.522083 8.312466 8.234559 7.375500 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611473 7.815832 9.848790 10.014919 11.361000 33 H 4.654334 5.272037 6.597472 7.208642 8.652886 34 H 3.878789 4.603142 6.249862 6.590049 7.960245 35 H 6.019943 7.085487 9.179684 8.917394 9.955675 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084216 5.896027 7.091709 43 H 2.764670 3.472119 5.189034 5.367196 6.681811 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493388 13.745692 13.970247 12.973711 11.643848 33 H 9.498639 10.850577 11.413423 10.727880 9.359919 34 H 8.962737 10.244842 10.626514 9.803559 8.458161 35 H 11.200837 12.229451 12.146169 11.013158 9.865949 36 H 6.255097 7.328275 7.317860 6.226126 4.926100 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293299 9.444732 9.557064 8.540293 7.252824 43 H 7.687930 8.939139 9.300261 8.493917 7.168940 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013317 5.238451 3.875795 0.000000 35 H 13.354661 6.164877 7.358874 4.263599 0.000000 36 H 8.635676 6.801069 5.435324 4.512440 5.832503 37 H 6.602036 10.685239 7.203735 6.999239 10.108712 38 H 4.578058 12.489750 9.224868 8.874748 11.476858 39 H 2.673830 14.627304 11.564002 11.055357 13.195028 40 H 2.675628 13.320210 11.360378 10.322326 11.135891 41 H 4.595037 10.901774 8.938427 7.911326 9.007742 42 H 10.880831 4.589659 3.830964 4.538070 6.141136 43 H 10.675088 5.132820 2.758115 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057377 8.464788 10.376219 8.880180 43 H 3.312645 6.016609 7.648369 9.759154 9.028164 41 42 43 41 H 0.000000 42 H 6.517104 0.000000 43 H 6.661549 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988253903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2481 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3176 3053. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000368 -0.000000034 -0.000000071 2 9 -0.000001377 0.000000834 0.000000599 3 9 0.000000141 -0.000000107 -0.000000080 4 8 -0.000000872 -0.000000061 -0.000000195 5 1 -0.000000939 0.000000173 0.000000025 6 7 -0.000001654 -0.000000560 -0.000000813 7 7 -0.000000922 -0.000000523 -0.000000648 8 7 -0.000000936 -0.000000525 -0.000000652 9 7 0.000000490 -0.000000015 0.000000055 10 7 0.000002596 0.000000217 0.000000613 11 6 -0.000001376 -0.000000544 -0.000000731 12 6 -0.000001389 -0.000000520 -0.000000735 13 6 -0.000000527 -0.000000476 -0.000000529 14 6 -0.000000508 -0.000000104 -0.000000175 15 6 -0.000000533 0.000000107 0.000000087 16 6 -0.000000934 0.000000387 0.000000236 17 6 -0.000001001 0.000000609 0.000000439 18 6 -0.000000667 0.000000562 0.000000481 19 6 -0.000000263 0.000000489 0.000000319 20 6 -0.000000226 0.000000099 0.000000111 21 6 -0.000000053 -0.000000090 -0.000000068 22 6 0.000000052 -0.000000009 -0.000000021 23 6 0.000000084 -0.000000007 -0.000000020 24 6 0.000000501 0.000000044 0.000000100 25 6 0.000000950 0.000000070 0.000000197 26 6 0.000000981 0.000000064 0.000000229 27 6 0.000001401 0.000000156 0.000000334 28 6 0.000001801 0.000000142 0.000000432 29 6 0.000001766 0.000000109 0.000000441 30 6 0.000001346 0.000000104 0.000000306 31 6 0.000002257 0.000000159 0.000000461 32 1 -0.000001490 -0.000000564 -0.000000776 33 1 -0.000001466 -0.000000534 -0.000000742 34 1 -0.000001233 0.000000396 0.000000193 35 1 -0.000000689 0.000000823 0.000000687 36 1 0.000000257 -0.000000098 -0.000000044 37 1 -0.000000002 0.000000020 0.000000019 38 1 0.000000691 0.000000036 0.000000144 39 1 0.000001442 0.000000112 0.000000322 40 1 0.000002074 0.000000158 0.000000471 41 1 0.000001313 0.000000093 0.000000289 42 1 -0.000000227 -0.000000550 -0.000000578 43 1 -0.000000490 -0.000000644 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 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 0.000000012 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= 9.55D-12 DEPred=-2.47D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -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 --- 0.00040 0.00322 0.00505 0.00623 0.00978 Eigenvalues --- 0.01174 0.01473 0.01516 0.01697 0.01788 Eigenvalues --- 0.01802 0.01851 0.01872 0.02037 0.02064 Eigenvalues --- 0.02069 0.02105 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02176 0.02201 0.02208 0.02217 Eigenvalues --- 0.02293 0.02351 0.02407 0.02477 0.02504 Eigenvalues --- 0.02532 0.03693 0.04710 0.04928 0.05262 Eigenvalues --- 0.05502 0.06268 0.06668 0.07129 0.07360 Eigenvalues --- 0.07598 0.08458 0.09403 0.11346 0.12723 Eigenvalues --- 0.14735 0.15674 0.15865 0.15926 0.15944 Eigenvalues --- 0.15998 0.16006 0.16014 0.16023 0.16100 Eigenvalues --- 0.16213 0.16314 0.18610 0.21129 0.22021 Eigenvalues --- 0.22529 0.22945 0.23116 0.23566 0.23732 Eigenvalues --- 0.23921 0.24042 0.24203 0.24760 0.25022 Eigenvalues --- 0.25124 0.25250 0.25367 0.25804 0.26212 Eigenvalues --- 0.27435 0.28266 0.31809 0.33089 0.34246 Eigenvalues --- 0.34411 0.34689 0.34976 0.35224 0.35320 Eigenvalues --- 0.35353 0.35379 0.35446 0.35543 0.35799 Eigenvalues --- 0.35860 0.35950 0.36462 0.36609 0.39695 Eigenvalues --- 0.40131 0.40839 0.41216 0.41683 0.42381 Eigenvalues --- 0.42972 0.43504 0.44750 0.45559 0.45679 Eigenvalues --- 0.46530 0.46696 0.46731 0.47292 0.48660 Eigenvalues --- 0.48967 0.50236 0.51421 0.51801 0.52179 Eigenvalues --- 0.53495 0.54043 0.54277 0.55745 0.57316 Eigenvalues --- 0.59771 0.65679 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.53875116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76789 0.23211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 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 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.074022D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190597 5.354109 7.722196 2 9 0 -0.344617 7.429137 1.436346 3 9 0 2.935298 10.161329 4.811833 4 8 0 2.705956 5.928594 5.037247 5 1 0 1.759611 5.737553 4.981067 6 7 0 5.192520 6.072618 1.650342 7 7 0 4.919216 8.139581 2.530216 8 7 0 4.746490 7.191463 3.479076 9 7 0 1.871247 7.726629 8.747200 10 7 0 -0.085115 9.145820 15.957059 11 6 0 5.184451 7.418021 1.456084 12 6 0 4.908883 5.969438 2.936396 13 6 0 4.399281 7.547555 4.832457 14 6 0 2.894552 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109749 16 6 0 1.188529 7.401944 3.214826 17 6 0 0.434574 8.117088 2.295678 18 6 0 0.418771 9.513239 2.279181 19 6 0 1.253096 10.205494 3.141724 20 6 0 2.035541 9.495655 4.013515 21 6 0 2.541444 7.843363 6.467346 22 6 0 2.191619 7.121821 7.591969 23 6 0 1.765922 5.502189 9.344343 24 6 0 1.638467 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087323 6.426585 12.139283 27 6 0 0.738411 6.892053 13.397505 28 6 0 0.569000 8.267552 13.606994 29 6 0 0.752855 9.169310 12.548692 30 6 0 1.101162 8.693358 11.295435 31 6 0 0.208384 8.751767 14.903180 32 1 0 5.385826 7.880643 0.499123 33 1 0 4.813277 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177509 35 1 0 -0.289931 10.011584 1.617414 36 1 0 2.551162 8.921210 6.593091 37 1 0 1.619577 4.619120 9.951751 38 1 0 1.218560 5.359178 11.999991 39 1 0 0.598071 6.196835 14.217731 40 1 0 0.621647 10.233139 12.713720 41 1 0 1.244557 9.382791 10.471191 42 1 0 4.654369 8.595580 4.973361 43 1 0 4.976517 6.932566 5.526991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811403 5.704895 5.639825 4.204149 4.794879 7 N 6.493140 5.423027 3.637192 4.009013 4.664709 8 N 5.283231 5.490775 3.725152 2.861208 3.645720 9 N 2.604125 7.645073 4.748377 4.206355 4.260592 10 N 9.347134 14.624139 11.591817 11.721046 11.640090 11 C 7.244795 5.529115 4.883183 4.602831 5.194132 12 C 5.538194 5.655098 4.998425 3.044360 3.761963 13 C 4.247361 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051154 2.348247 3.635360 2.791875 2.493179 17 C 6.337568 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628933 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814800 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185789 2.866172 2.986577 23 C 1.683341 8.408562 6.604443 4.429059 4.369624 24 C 2.562535 8.546233 6.069024 4.898914 4.877802 25 C 3.992491 9.772830 7.075509 6.358728 6.313712 26 C 4.677401 10.844742 8.429404 7.301157 7.222659 27 C 6.056670 12.022094 9.446071 8.642535 8.556410 28 C 6.763770 12.233655 9.302721 9.136623 9.067804 29 C 6.318063 11.301189 8.099762 8.410627 8.370153 30 C 5.010538 10.044410 6.896092 7.027390 7.002970 31 C 8.187782 13.542923 10.547900 10.561477 10.485233 32 H 8.292505 5.824107 5.459495 5.620210 6.150617 33 H 4.971038 6.043243 5.590881 2.744239 3.456966 34 H 4.758285 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179672 7.672416 5.200701 5.096882 38 H 4.386845 10.877446 8.813481 7.142575 7.049908 39 H 6.740794 12.875210 10.471426 9.423185 9.320734 40 H 7.154149 11.660843 8.233952 9.044429 9.016606 41 H 4.968123 9.379268 5.957606 6.602645 6.610182 42 H 4.912576 6.233853 2.330850 3.303515 4.067924 43 H 3.882242 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025493 0.000000 10 N 15.555711 14.364398 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788255 14.302695 13 C 3.595903 2.433340 1.441873 4.663500 12.100455 14 C 4.352422 3.394932 2.484013 3.781470 11.377374 15 C 4.510345 3.316503 2.958773 4.654582 12.075064 16 C 4.499629 3.864043 3.573964 5.583788 12.923923 17 C 5.218656 4.490827 4.566162 6.621074 13.709912 18 C 5.917938 4.712107 5.055644 6.865634 13.692087 19 C 5.901182 4.252337 4.626228 6.160214 12.928516 20 C 5.221904 3.514924 3.597801 5.056108 12.135395 21 C 5.776441 4.608962 3.770538 2.379186 9.932264 22 C 6.738632 5.839261 4.842325 1.342754 8.902517 23 C 8.441837 7.958104 6.792554 2.305603 7.773699 24 C 8.859978 8.015753 6.988506 1.337405 6.858202 25 C 10.282701 9.326120 8.353175 2.437233 5.387201 26 C 11.269242 10.485796 9.432589 3.716299 4.831590 27 C 12.589933 11.710398 10.701850 4.858516 3.508415 28 C 13.006006 11.901083 11.008366 5.060242 2.592687 29 C 12.168572 10.899026 10.105392 4.217045 3.509945 30 C 10.799783 9.576704 8.754403 2.832154 4.831430 31 C 14.410314 13.253563 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573024 13.986987 34 H 4.316014 4.223667 3.700134 5.788188 13.147787 35 H 6.750838 5.610064 6.065015 7.792661 14.367217 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153795 8.852143 7.634793 3.342288 7.711077 38 H 11.109301 10.540499 9.402635 4.075717 5.629975 39 H 13.381467 12.611287 11.554972 5.821336 3.491205 40 H 12.672851 11.249704 10.561476 4.855654 3.492996 41 H 10.215235 8.837860 8.121277 2.471388 5.649684 42 H 4.206828 2.499407 2.052540 4.768931 11.975270 43 H 3.976754 3.231227 2.076993 4.543455 11.802751 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198981 3.791069 2.563593 1.563987 0.000000 16 C 4.365870 3.996328 3.598175 2.565737 1.398679 17 C 4.873904 5.004235 4.741152 3.836111 2.398280 18 C 5.270590 5.757739 5.121288 4.365739 2.801767 19 C 5.105579 5.599206 4.452157 3.868580 2.433042 20 C 4.557702 4.674450 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432162 22 C 6.833291 5.512339 3.559484 2.568578 3.622751 23 C 8.808029 7.152504 5.610277 4.727246 5.849975 24 C 9.018853 7.590061 5.664518 4.791295 5.769112 25 C 10.383945 9.015161 6.985193 6.162139 7.046385 26 C 11.484779 9.975292 8.100330 7.294056 8.253675 27 C 12.753096 11.299508 9.337650 8.555292 9.451398 28 C 13.025694 11.746386 9.601143 8.841507 9.606339 29 C 12.072779 10.950251 8.687162 7.940257 8.597438 30 C 10.729052 9.580815 7.345783 6.566468 7.266099 31 C 14.400156 13.154465 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287716 4.952579 33 H 3.149706 1.080257 2.848676 3.379760 4.186194 34 H 4.510020 3.769642 3.836549 2.794793 2.180940 35 H 6.059823 6.716125 6.196504 5.451135 3.887484 36 H 5.965117 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864992 6.519943 5.672733 6.812822 38 H 11.451685 9.805083 8.141223 7.339037 8.390526 39 H 13.615645 12.079045 10.215527 9.441064 10.381704 40 H 12.469099 11.495895 9.143150 8.436067 8.970732 41 H 10.032708 9.047177 6.716822 5.958796 6.533075 42 H 3.746848 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764665 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983468 4.277763 3.001216 22 C 4.499338 5.668198 6.089958 5.494956 4.297067 23 C 6.443092 7.635042 8.235280 7.801060 6.666198 24 C 6.553115 7.636268 8.005429 7.403252 6.311129 25 C 7.860059 8.854178 9.104455 8.441203 7.427837 26 C 8.978169 10.009019 10.353551 9.760313 8.737644 27 C 10.205369 11.173344 11.427595 10.790034 9.824489 28 C 10.446543 11.313116 11.397090 10.665153 9.782323 29 C 9.509703 10.311778 10.280698 9.477075 8.637189 30 C 8.183620 9.042790 9.079135 8.294133 7.385331 31 C 11.806791 12.625493 12.648693 11.896914 11.066918 32 H 5.022101 5.272420 5.523188 5.428419 5.116993 33 H 4.326186 5.477196 6.377103 6.268840 5.258810 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692594 37 H 7.301786 8.500322 9.179470 8.815801 7.695211 38 H 9.019585 10.119011 10.601416 10.097368 9.031152 39 H 11.084442 12.076815 12.391919 11.797301 10.820100 40 H 9.928042 10.632416 10.461311 9.592841 8.845143 41 H 7.522083 8.312466 8.234559 7.375500 6.506918 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611473 7.815832 9.848790 10.014919 11.361000 33 H 4.654333 5.272037 6.597472 7.208641 8.652885 34 H 3.878790 4.603143 6.249863 6.590050 7.960246 35 H 6.019943 7.085488 9.179685 8.917395 9.955676 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919793 4.625527 3.406408 41 H 4.481354 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084215 5.896026 7.091709 43 H 2.764670 3.472119 5.189034 5.367195 6.681810 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493388 13.745692 13.970247 12.973712 11.643848 33 H 9.498638 10.850576 11.413422 10.727879 9.359919 34 H 8.962738 10.244844 10.626515 9.803560 8.458162 35 H 11.200839 12.229453 12.146170 11.013159 9.865949 36 H 6.255097 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293298 9.444731 9.557064 8.540294 7.252824 43 H 7.687929 8.939137 9.300261 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013318 5.238451 3.875793 0.000000 35 H 13.354663 6.164877 7.358873 4.263599 0.000000 36 H 8.635676 6.801069 5.435324 4.512440 5.832503 37 H 6.602036 10.685239 7.203735 6.999240 10.108713 38 H 4.578058 12.489750 9.224866 8.874749 11.476861 39 H 2.673830 14.627303 11.564000 11.055359 13.195031 40 H 2.675627 13.320211 11.360378 10.322326 11.135891 41 H 4.595037 10.901775 8.938427 7.911326 9.007742 42 H 10.880830 4.589659 3.830964 4.538070 6.141136 43 H 10.675087 5.132820 2.758116 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057377 8.464786 10.376218 8.880180 43 H 3.312645 6.016609 7.648367 9.759152 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661550 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988292007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2620 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1954 1848. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000363 -0.000000038 -0.000000049 2 9 -0.000001382 0.000000840 0.000000617 3 9 0.000000202 -0.000000058 -0.000000047 4 8 -0.000000852 -0.000000047 -0.000000194 5 1 -0.000000960 0.000000158 0.000000026 6 7 -0.000001648 -0.000000525 -0.000000823 7 7 -0.000000966 -0.000000543 -0.000000638 8 7 -0.000000929 -0.000000506 -0.000000633 9 7 0.000000484 -0.000000015 0.000000056 10 7 0.000002596 0.000000208 0.000000578 11 6 -0.000001393 -0.000000578 -0.000000757 12 6 -0.000001348 -0.000000507 -0.000000721 13 6 -0.000000524 -0.000000494 -0.000000555 14 6 -0.000000487 -0.000000063 -0.000000207 15 6 -0.000000537 0.000000036 0.000000072 16 6 -0.000000933 0.000000412 0.000000241 17 6 -0.000000985 0.000000619 0.000000453 18 6 -0.000000677 0.000000551 0.000000488 19 6 -0.000000304 0.000000518 0.000000270 20 6 -0.000000261 0.000000044 0.000000090 21 6 -0.000000046 -0.000000103 -0.000000082 22 6 0.000000044 -0.000000023 0.000000020 23 6 0.000000082 -0.000000008 -0.000000023 24 6 0.000000502 0.000000033 0.000000069 25 6 0.000000950 0.000000076 0.000000210 26 6 0.000000946 0.000000062 0.000000218 27 6 0.000001369 0.000000087 0.000000305 28 6 0.000001808 0.000000110 0.000000408 29 6 0.000001814 0.000000154 0.000000388 30 6 0.000001394 0.000000096 0.000000287 31 6 0.000002225 0.000000211 0.000000597 32 1 -0.000001500 -0.000000561 -0.000000774 33 1 -0.000001455 -0.000000545 -0.000000735 34 1 -0.000001233 0.000000404 0.000000195 35 1 -0.000000683 0.000000819 0.000000704 36 1 0.000000256 -0.000000085 -0.000000042 37 1 0.000000001 0.000000032 0.000000013 38 1 0.000000659 0.000000039 0.000000139 39 1 0.000001408 0.000000111 0.000000323 40 1 0.000002099 0.000000178 0.000000489 41 1 0.000001343 0.000000091 0.000000306 42 1 -0.000000225 -0.000000548 -0.000000571 43 1 -0.000000491 -0.000000646 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000049 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 Trust test= 0.00D+00 RLast= 4.38D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -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 --- 0.00025 0.00401 0.00505 0.00670 0.01004 Eigenvalues --- 0.01169 0.01448 0.01519 0.01690 0.01716 Eigenvalues --- 0.01788 0.01814 0.01919 0.02050 0.02064 Eigenvalues --- 0.02077 0.02112 0.02128 0.02133 0.02169 Eigenvalues --- 0.02172 0.02188 0.02201 0.02211 0.02238 Eigenvalues --- 0.02339 0.02364 0.02414 0.02469 0.02504 Eigenvalues --- 0.02528 0.03707 0.04690 0.04978 0.05235 Eigenvalues --- 0.05517 0.06259 0.06675 0.07354 0.07383 Eigenvalues --- 0.07588 0.08458 0.09374 0.11509 0.12756 Eigenvalues --- 0.15178 0.15582 0.15799 0.15921 0.15946 Eigenvalues --- 0.15999 0.16006 0.16015 0.16020 0.16103 Eigenvalues --- 0.16161 0.16305 0.18567 0.20897 0.22029 Eigenvalues --- 0.22547 0.22956 0.23107 0.23520 0.23729 Eigenvalues --- 0.23922 0.24053 0.24225 0.24710 0.25003 Eigenvalues --- 0.25133 0.25248 0.25357 0.25809 0.26233 Eigenvalues --- 0.27406 0.28285 0.31818 0.33209 0.34284 Eigenvalues --- 0.34380 0.34659 0.34977 0.35222 0.35322 Eigenvalues --- 0.35354 0.35387 0.35445 0.35544 0.35801 Eigenvalues --- 0.35842 0.35963 0.36285 0.36496 0.39692 Eigenvalues --- 0.40025 0.40773 0.41221 0.41685 0.42389 Eigenvalues --- 0.43025 0.43669 0.44652 0.45555 0.45664 Eigenvalues --- 0.46549 0.46652 0.46707 0.47258 0.48547 Eigenvalues --- 0.48981 0.50334 0.51434 0.51948 0.52176 Eigenvalues --- 0.53475 0.53956 0.54279 0.55740 0.57352 Eigenvalues --- 0.59742 0.65836 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.24986943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09450 0.90550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 -0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.040842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190598 5.354109 7.722196 2 9 0 -0.344619 7.429136 1.436349 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705958 5.928594 5.037247 5 1 0 1.759613 5.737552 4.981067 6 7 0 5.192520 6.072618 1.650341 7 7 0 4.919215 8.139582 2.530215 8 7 0 4.746490 7.191463 3.479075 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085117 9.145821 15.957058 11 6 0 5.184450 7.418021 1.456083 12 6 0 4.908884 5.969438 2.936395 13 6 0 4.399282 7.547555 4.832457 14 6 0 2.894554 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109749 16 6 0 1.188528 7.401944 3.214827 17 6 0 0.434573 8.117088 2.295680 18 6 0 0.418770 9.513238 2.279183 19 6 0 1.253095 10.205493 3.141726 20 6 0 2.035541 9.495655 4.013515 21 6 0 2.541446 7.843363 6.467346 22 6 0 2.191620 7.121821 7.591969 23 6 0 1.765923 5.502189 9.344343 24 6 0 1.638468 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087321 6.426585 12.139283 27 6 0 0.738408 6.892053 13.397505 28 6 0 0.568999 8.267552 13.606994 29 6 0 0.752856 9.169310 12.548692 30 6 0 1.101164 8.693358 11.295435 31 6 0 0.208382 8.751767 14.903179 32 1 0 5.385824 7.880643 0.499122 33 1 0 4.813279 5.058835 3.509645 34 1 0 1.163269 6.319350 3.177510 35 1 0 -0.289933 10.011584 1.617416 36 1 0 2.551164 8.921210 6.593091 37 1 0 1.619577 4.619120 9.951751 38 1 0 1.218556 5.359178 11.999990 39 1 0 0.598066 6.196835 14.217730 40 1 0 0.621650 10.233139 12.713720 41 1 0 1.244561 9.382791 10.471192 42 1 0 4.654369 8.595581 4.973360 43 1 0 4.976519 6.932567 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811403 5.704896 5.639825 4.204149 4.794878 7 N 6.493141 5.423027 3.637192 4.009013 4.664709 8 N 5.283231 5.490775 3.725152 2.861208 3.645720 9 N 2.604125 7.645071 4.748377 4.206355 4.260592 10 N 9.347134 14.624136 11.591816 11.721046 11.640090 11 C 7.244795 5.529115 4.883183 4.602831 5.194131 12 C 5.538195 5.655099 4.998425 3.044361 3.761963 13 C 4.247362 5.835423 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179101 3.824817 18 C 7.075601 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664729 4.185788 2.866172 2.986577 23 C 1.683341 8.408560 6.604443 4.429059 4.369624 24 C 2.562535 8.546231 6.069024 4.898914 4.877802 25 C 3.992491 9.772827 7.075509 6.358727 6.313712 26 C 4.677401 10.844739 8.429404 7.301157 7.222658 27 C 6.056670 12.022090 9.446071 8.642535 8.556410 28 C 6.763770 12.233652 9.302721 9.136623 9.067804 29 C 6.318063 11.301187 8.099762 8.410627 8.370153 30 C 5.010538 10.044408 6.896092 7.027390 7.002970 31 C 8.187782 13.542920 10.547900 10.561477 10.485233 32 H 8.292505 5.824108 5.459495 5.620210 6.150616 33 H 4.971039 6.043244 5.590881 2.744239 3.456966 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069290 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179670 7.672415 5.200701 5.096881 38 H 4.386845 10.877443 8.813481 7.142575 7.049907 39 H 6.740794 12.875205 10.471426 9.423185 9.320733 40 H 7.154149 11.660841 8.233951 9.044429 9.016606 41 H 4.968123 9.379267 5.957605 6.602645 6.610183 42 H 4.912577 6.233853 2.330850 3.303515 4.067924 43 H 3.882243 6.730114 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025493 0.000000 10 N 15.555712 14.364399 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595903 2.433340 1.441873 4.663501 12.100456 14 C 4.352422 3.394932 2.484013 3.781470 11.377374 15 C 4.510345 3.316503 2.958773 4.654581 12.075062 16 C 4.499630 3.864043 3.573964 5.583787 12.923921 17 C 5.218657 4.490827 4.566162 6.621073 13.709910 18 C 5.917938 4.712107 5.055644 6.865633 13.692084 19 C 5.901182 4.252337 4.626229 6.160213 12.928513 20 C 5.221904 3.514924 3.597801 5.056107 12.135394 21 C 5.776441 4.608962 3.770538 2.379186 9.932264 22 C 6.738633 5.839261 4.842325 1.342754 8.902517 23 C 8.441837 7.958104 6.792555 2.305603 7.773699 24 C 8.859978 8.015753 6.988507 1.337404 6.858202 25 C 10.282701 9.326120 8.353176 2.437233 5.387201 26 C 11.269243 10.485797 9.432590 3.716299 4.831590 27 C 12.589934 11.710399 10.701851 4.858516 3.508415 28 C 13.006007 11.901083 11.008367 5.060242 2.592687 29 C 12.168572 10.899026 10.105392 4.217045 3.509945 30 C 10.799783 9.576704 8.754403 2.832154 4.831430 31 C 14.410314 13.253563 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573025 13.986988 34 H 4.316015 4.223667 3.700134 5.788187 13.147785 35 H 6.750839 5.610064 6.065015 7.792659 14.367213 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153796 8.852144 7.634793 3.342288 7.711077 38 H 11.109303 10.540500 9.402637 4.075717 5.629975 39 H 13.381468 12.611288 11.554974 5.821336 3.491205 40 H 12.672851 11.249703 10.561476 4.855654 3.492996 41 H 10.215235 8.837859 8.121276 2.471388 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975271 43 H 3.976754 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270153 1.550408 0.000000 15 C 4.198981 3.791069 2.563593 1.563987 0.000000 16 C 4.365870 3.996328 3.598175 2.565737 1.398679 17 C 4.873905 5.004236 4.741152 3.836111 2.398280 18 C 5.270591 5.757739 5.121288 4.365739 2.801767 19 C 5.105579 5.599207 4.452157 3.868580 2.433043 20 C 4.557702 4.674451 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492372 1.478990 2.432162 22 C 6.833291 5.512339 3.559484 2.568578 3.622750 23 C 8.808029 7.152505 5.610278 4.727246 5.849974 24 C 9.018853 7.590062 5.664519 4.791295 5.769111 25 C 10.383945 9.015161 6.985194 6.162139 7.046384 26 C 11.484780 9.975293 8.100331 7.294056 8.253673 27 C 12.753096 11.299509 9.337651 8.555292 9.451397 28 C 13.025694 11.746387 9.601144 8.841507 9.606338 29 C 12.072779 10.950251 8.687163 7.940257 8.597437 30 C 10.729052 9.580815 7.345784 6.566468 7.266098 31 C 14.400156 13.154466 10.974207 10.236582 10.960855 32 H 1.081825 3.133764 4.456681 5.287716 4.952579 33 H 3.149706 1.080257 2.848676 3.379761 4.186194 34 H 4.510020 3.769642 3.836549 2.794793 2.180940 35 H 6.059823 6.716125 6.196504 5.451135 3.887484 36 H 5.965117 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864993 6.519943 5.672733 6.812821 38 H 11.451686 9.805085 8.141225 7.339037 8.390525 39 H 13.615646 12.079047 10.215529 9.441064 10.381702 40 H 12.469099 11.495895 9.143150 8.436066 8.970731 41 H 10.032708 9.047176 6.716821 5.958796 6.533074 42 H 3.746848 3.333261 1.087788 2.178507 2.831401 43 H 4.105020 2.764665 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668197 6.089957 5.494955 4.297067 23 C 6.443091 7.635040 8.235279 7.801059 6.666197 24 C 6.553113 7.636267 8.005427 7.403250 6.311128 25 C 7.860058 8.854176 9.104452 8.441201 7.427836 26 C 8.978167 10.009016 10.353548 9.760311 8.737643 27 C 10.205367 11.173341 11.427592 10.790032 9.824487 28 C 10.446541 11.313113 11.397087 10.665151 9.782321 29 C 9.509702 10.311776 10.280696 9.477074 8.637188 30 C 8.183619 9.042789 9.079134 8.294131 7.385330 31 C 11.806789 12.625490 12.648690 11.896912 11.066917 32 H 5.022101 5.272421 5.523188 5.428419 5.116993 33 H 4.326187 5.477197 6.377104 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904650 2.692594 37 H 7.301785 8.500320 9.179468 8.815800 7.695210 38 H 9.019583 10.119008 10.601413 10.097366 9.031151 39 H 11.084439 12.076811 12.391915 11.797299 10.820099 40 H 9.928041 10.632415 10.461309 9.592840 8.845142 41 H 7.522083 8.312465 8.234559 7.375499 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611473 7.815832 9.848790 10.014919 11.361000 33 H 4.654333 5.272037 6.597472 7.208642 8.652886 34 H 3.878789 4.603142 6.249862 6.590049 7.960244 35 H 6.019942 7.085487 9.179683 8.917393 9.955674 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885128 6.084216 5.896027 7.091709 43 H 2.764670 3.472120 5.189035 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493389 13.745692 13.970247 12.973712 11.643848 33 H 9.498639 10.850577 11.413423 10.727880 9.359919 34 H 8.962736 10.244842 10.626513 9.803558 8.458161 35 H 11.200836 12.229450 12.146167 11.013157 9.865948 36 H 6.255097 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293300 9.444732 9.557065 8.540294 7.252824 43 H 7.687931 8.939139 9.300262 8.493918 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013316 5.238451 3.875794 0.000000 35 H 13.354660 6.164877 7.358874 4.263599 0.000000 36 H 8.635676 6.801069 5.435324 4.512440 5.832503 37 H 6.602036 10.685240 7.203736 6.999239 10.108711 38 H 4.578058 12.489751 9.224868 8.874747 11.476857 39 H 2.673830 14.627304 11.564002 11.055357 13.195027 40 H 2.675627 13.320211 11.360378 10.322325 11.135890 41 H 4.595037 10.901775 8.938427 7.911325 9.007741 42 H 10.880831 4.589659 3.830964 4.538070 6.141136 43 H 10.675089 5.132820 2.758115 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057378 8.464788 10.376220 8.880180 43 H 3.312645 6.016610 7.648369 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517104 0.000000 43 H 6.661549 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988627459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2043 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2828 1265. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000358 -0.000000033 -0.000000122 2 9 -0.000001363 0.000000835 0.000000589 3 9 0.000000077 -0.000000147 -0.000000116 4 8 -0.000000880 -0.000000085 -0.000000204 5 1 -0.000000923 0.000000187 0.000000033 6 7 -0.000001655 -0.000000570 -0.000000783 7 7 -0.000000901 -0.000000505 -0.000000672 8 7 -0.000000952 -0.000000534 -0.000000661 9 7 0.000000477 0.000000015 0.000000048 10 7 0.000002616 0.000000221 0.000000643 11 6 -0.000001353 -0.000000513 -0.000000722 12 6 -0.000001403 -0.000000560 -0.000000739 13 6 -0.000000534 -0.000000477 -0.000000523 14 6 -0.000000504 -0.000000130 -0.000000149 15 6 -0.000000554 0.000000204 0.000000067 16 6 -0.000000954 0.000000369 0.000000232 17 6 -0.000001013 0.000000612 0.000000427 18 6 -0.000000624 0.000000650 0.000000493 19 6 -0.000000242 0.000000291 0.000000350 20 6 -0.000000201 0.000000212 0.000000120 21 6 -0.000000052 -0.000000070 -0.000000097 22 6 0.000000048 -0.000000023 -0.000000044 23 6 0.000000077 0.000000007 0.000000034 24 6 0.000000500 0.000000006 0.000000147 25 6 0.000000949 0.000000062 0.000000196 26 6 0.000001016 0.000000065 0.000000242 27 6 0.000001443 0.000000178 0.000000343 28 6 0.000001792 0.000000177 0.000000459 29 6 0.000001726 0.000000087 0.000000456 30 6 0.000001293 0.000000115 0.000000313 31 6 0.000002262 0.000000133 0.000000384 32 1 -0.000001482 -0.000000561 -0.000000777 33 1 -0.000001471 -0.000000528 -0.000000747 34 1 -0.000001230 0.000000383 0.000000192 35 1 -0.000000685 0.000000818 0.000000682 36 1 0.000000252 -0.000000091 -0.000000043 37 1 0.000000001 0.000000007 0.000000031 38 1 0.000000704 0.000000035 0.000000143 39 1 0.000001460 0.000000107 0.000000322 40 1 0.000002066 0.000000148 0.000000462 41 1 0.000001299 0.000000093 0.000000279 42 1 -0.000000223 -0.000000545 -0.000000574 43 1 -0.000000500 -0.000000646 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000050 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 2.64D-11 DEPred=-2.04D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 4.20D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -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 --- 0.00041 0.00240 0.00509 0.00593 0.00950 Eigenvalues --- 0.01179 0.01454 0.01509 0.01687 0.01759 Eigenvalues --- 0.01788 0.01831 0.02008 0.02032 0.02064 Eigenvalues --- 0.02072 0.02120 0.02129 0.02140 0.02167 Eigenvalues --- 0.02173 0.02178 0.02202 0.02215 0.02217 Eigenvalues --- 0.02309 0.02358 0.02407 0.02485 0.02520 Eigenvalues --- 0.02561 0.03717 0.04742 0.04911 0.05426 Eigenvalues --- 0.05558 0.06307 0.06651 0.07003 0.07357 Eigenvalues --- 0.07580 0.08459 0.09433 0.11179 0.12664 Eigenvalues --- 0.14435 0.15727 0.15924 0.15942 0.15954 Eigenvalues --- 0.16001 0.16006 0.16014 0.16033 0.16091 Eigenvalues --- 0.16257 0.16387 0.18707 0.21342 0.22017 Eigenvalues --- 0.22531 0.22908 0.23088 0.23630 0.23751 Eigenvalues --- 0.23944 0.24059 0.24262 0.24829 0.25075 Eigenvalues --- 0.25136 0.25281 0.25390 0.25798 0.26192 Eigenvalues --- 0.27495 0.28294 0.31826 0.32979 0.34254 Eigenvalues --- 0.34425 0.34736 0.34976 0.35230 0.35322 Eigenvalues --- 0.35355 0.35380 0.35445 0.35546 0.35801 Eigenvalues --- 0.35866 0.35931 0.36461 0.37037 0.39733 Eigenvalues --- 0.40323 0.40866 0.41274 0.41717 0.42385 Eigenvalues --- 0.43005 0.43496 0.44997 0.45585 0.45755 Eigenvalues --- 0.46522 0.46735 0.46736 0.47348 0.48747 Eigenvalues --- 0.48944 0.50175 0.51533 0.51844 0.52194 Eigenvalues --- 0.53535 0.54171 0.54337 0.55853 0.57377 Eigenvalues --- 0.59861 0.65775 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.10153998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52130 0.47870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 -0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 -0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 -0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 -0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 -0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 -0.00000 -0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 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0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 -0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 -0.00000 -0.00000 -0.00000 -0.00000 -3.12267 D73 -3.06793 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01494 0.00000 -0.00000 -0.00000 -0.00000 0.01494 D75 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08470 0.00000 0.00000 -0.00000 -0.00000 -3.08470 D80 0.05721 0.00000 0.00000 -0.00000 -0.00000 0.05721 D81 0.06741 0.00000 0.00000 -0.00000 -0.00000 0.06741 D82 -3.07387 0.00000 0.00000 -0.00000 -0.00000 -3.07387 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.047363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190593 5.354110 7.722196 2 9 0 -0.344606 7.429135 1.436328 3 9 0 2.935287 10.161331 4.811834 4 8 0 2.705949 5.928595 5.037246 5 1 0 1.759604 5.737554 4.981065 6 7 0 5.192526 6.072617 1.650352 7 7 0 4.919217 8.139582 2.530222 8 7 0 4.746488 7.191464 3.479082 9 7 0 1.871238 7.726629 8.747200 10 7 0 -0.085098 9.145818 15.957066 11 6 0 5.184457 7.418020 1.456092 12 6 0 4.908884 5.969439 2.936404 13 6 0 4.399273 7.547557 4.832462 14 6 0 2.894544 7.320999 5.129489 15 6 0 2.003231 8.103135 4.109744 16 6 0 1.188530 7.401944 3.214816 17 6 0 0.434580 8.117088 2.295664 18 6 0 0.418777 9.513238 2.279166 19 6 0 1.253095 10.205494 3.141715 20 6 0 2.035536 9.495656 4.013510 21 6 0 2.541433 7.843365 6.467345 22 6 0 2.191610 7.121822 7.591968 23 6 0 1.765921 5.502189 9.344343 24 6 0 1.638464 6.848872 9.729040 25 6 0 1.271395 7.318899 11.074011 26 6 0 1.087324 6.426583 12.139285 27 6 0 0.738416 6.892051 13.397508 28 6 0 0.569008 8.267550 13.606998 29 6 0 0.752861 9.169309 12.548696 30 6 0 1.101164 8.693357 11.295438 31 6 0 0.208396 8.751764 14.903185 32 1 0 5.385836 7.880641 0.499131 33 1 0 4.813276 5.058835 3.509654 34 1 0 1.163272 6.319351 3.177500 35 1 0 -0.289922 10.011583 1.617394 36 1 0 2.551148 8.921212 6.593089 37 1 0 1.619580 4.619120 9.951752 38 1 0 1.218559 5.359177 11.999991 39 1 0 0.598077 6.196833 14.217733 40 1 0 0.621655 10.233138 12.713726 41 1 0 1.244558 9.382791 10.471194 42 1 0 4.654359 8.595583 4.973365 43 1 0 4.976508 6.932570 5.526999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088377 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801174 4.455817 4.580467 0.967069 0.000000 6 N 6.811398 5.704891 5.639830 4.204149 4.794880 7 N 6.493137 5.423022 3.637197 4.009013 4.664710 8 N 5.283226 5.490771 3.725156 2.861208 3.645721 9 N 2.604125 7.645084 4.748376 4.206355 4.260593 10 N 9.347134 14.624164 11.591816 11.721046 11.640093 11 C 7.244791 5.529109 4.883188 4.602831 5.194133 12 C 5.538189 5.655095 4.998428 3.044360 3.761964 13 C 4.247357 5.835421 2.995913 2.351664 3.204068 14 C 3.329613 4.913575 2.858330 1.408142 1.953821 15 C 4.543353 3.621294 2.365973 2.466312 2.532693 16 C 5.051161 2.348247 3.635360 2.791875 2.493182 17 C 6.337576 1.348654 4.094335 4.179101 3.824820 18 C 7.075609 2.374155 3.628671 5.068315 4.832583 19 C 6.737628 3.628933 2.370869 4.898539 4.858214 20 C 5.561546 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814803 2.875553 2.395535 2.693459 22 C 1.772503 6.664738 4.185788 2.866171 2.986577 23 C 1.683341 8.408576 6.604443 4.429058 4.369626 24 C 2.562535 8.546247 6.069024 4.898914 4.877803 25 C 3.992491 9.772847 7.075508 6.358727 6.313714 26 C 4.677401 10.844760 8.429404 7.301156 7.222661 27 C 6.056670 12.022114 9.446070 8.642535 8.556413 28 C 6.763770 12.233677 9.302720 9.136623 9.067807 29 C 6.318063 11.301210 8.099761 8.410627 8.370156 30 C 5.010538 10.044429 6.896091 7.027390 7.002972 31 C 8.187782 13.542946 10.547899 10.561477 10.485236 32 H 8.292502 5.824102 5.459500 5.620210 6.150619 33 H 4.971032 6.043240 5.590883 2.744239 3.456967 34 H 4.758292 2.556755 4.535625 2.447692 1.986693 35 H 8.069301 2.589365 4.541899 6.110762 5.812242 36 H 3.758869 6.099497 2.204162 3.376442 3.655248 37 H 2.416027 9.179687 7.672415 5.200701 5.096884 38 H 4.386845 10.877462 8.813481 7.142575 7.049909 39 H 6.740794 12.875229 10.471425 9.423185 9.320736 40 H 7.154149 11.660865 8.233951 9.044429 9.016609 41 H 4.968123 9.379287 5.957605 6.602645 6.610185 42 H 4.912572 6.233850 2.330851 3.303515 4.067924 43 H 3.882235 6.730112 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008243 6.936246 6.025490 0.000000 10 N 15.555705 14.364394 13.522714 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014543 15.525197 12 C 1.320996 2.207852 1.346929 6.788251 14.302688 13 C 3.595903 2.433339 1.441873 4.663497 12.100448 14 C 4.352422 3.394933 2.484013 3.781470 11.377374 15 C 4.510345 3.316503 2.958773 4.654587 12.075071 16 C 4.499627 3.864040 3.573961 5.583796 12.923937 17 C 5.218653 4.490823 4.566159 6.621084 13.709932 18 C 5.917935 4.712104 5.055642 6.865644 13.692108 19 C 5.901182 4.252336 4.626228 6.160222 12.928530 20 C 5.221906 3.514925 3.597801 5.056112 12.135403 21 C 5.776441 4.608963 3.770538 2.379186 9.932263 22 C 6.738630 5.839259 4.842322 1.342754 8.902517 23 C 8.441831 7.958100 6.792549 2.305603 7.773699 24 C 8.859973 8.015750 6.988501 1.337404 6.858202 25 C 10.282696 9.326116 8.353170 2.437233 5.387201 26 C 11.269236 10.485793 9.432583 3.716299 4.831590 27 C 12.589926 11.710394 10.701844 4.858516 3.508415 28 C 13.006001 11.901078 11.008360 5.060242 2.592687 29 C 12.168568 10.899022 10.105386 4.217045 3.509944 30 C 10.799778 9.576701 8.754398 2.832154 4.831430 31 C 14.410308 13.253558 12.391083 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446262 33 H 2.151416 3.234425 2.133893 6.573020 13.986978 34 H 4.316010 4.223663 3.700130 5.788196 13.147800 35 H 6.750834 5.610060 6.065012 7.792673 14.367244 36 H 6.286655 4.767136 4.184326 2.555288 9.730585 37 H 9.153789 8.852138 7.634786 3.342288 7.711077 38 H 11.109295 10.540495 9.402630 4.075717 5.629974 39 H 13.381460 12.611282 11.554966 5.821336 3.491205 40 H 12.672846 11.249700 10.561471 4.855654 3.492996 41 H 10.215232 8.837858 8.121272 2.471388 5.649684 42 H 4.206828 2.499407 2.052540 4.768928 11.975262 43 H 3.976754 3.231227 2.076993 4.543448 11.802738 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270154 1.550408 0.000000 15 C 4.198981 3.791069 2.563592 1.563987 0.000000 16 C 4.365867 3.996325 3.598173 2.565737 1.398679 17 C 4.873901 5.004232 4.741150 3.836111 2.398280 18 C 5.270588 5.757737 5.121286 4.365739 2.801767 19 C 5.105579 5.599206 4.452156 3.868580 2.433042 20 C 4.557703 4.674451 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432164 22 C 6.833289 5.512335 3.559481 2.568577 3.622755 23 C 8.808025 7.152498 5.610272 4.727246 5.849980 24 C 9.018850 7.590056 5.664513 4.791294 5.769117 25 C 10.383941 9.015155 6.985187 6.162139 7.046391 26 C 11.484774 9.975285 8.100324 7.294056 8.253680 27 C 12.753091 11.299500 9.337643 8.555292 9.451404 28 C 13.025690 11.746379 9.601136 8.841507 9.606346 29 C 12.072776 10.950245 8.687156 7.940257 8.597445 30 C 10.729049 9.580810 7.345777 6.566468 7.266105 31 C 14.400151 13.154458 10.974199 10.236582 10.960863 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379761 4.186194 34 H 4.510016 3.769638 3.836547 2.794792 2.180940 35 H 6.059819 6.716122 6.196502 5.451135 3.887484 36 H 5.965119 5.257683 2.898673 2.195615 2.671416 37 H 9.629041 7.864985 6.519936 5.672733 6.812827 38 H 11.451680 9.805076 8.141218 7.339037 8.390531 39 H 13.615640 12.079038 10.215521 9.441064 10.381710 40 H 12.469096 11.495890 9.143143 8.436066 8.970739 41 H 10.032706 9.047172 6.716816 5.958796 6.533082 42 H 3.746848 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550231 4.681525 4.983471 4.277766 3.001217 22 C 4.499344 5.668205 6.089965 5.494961 4.297070 23 C 6.443101 7.635053 8.235292 7.801068 6.666202 24 C 6.553124 7.636280 8.005441 7.403261 6.311134 25 C 7.860070 8.854193 9.104470 8.441213 7.427843 26 C 8.978179 10.009033 10.353566 9.760323 8.737650 27 C 10.205381 11.173360 11.427612 10.790046 9.824495 28 C 10.446556 11.313134 11.397109 10.665166 9.782329 29 C 9.509716 10.311796 10.280717 9.477089 8.637196 30 C 8.183632 9.042807 9.079153 8.294145 7.385337 31 C 11.806805 12.625512 12.648713 11.896929 11.066925 32 H 5.022098 5.272416 5.523185 5.428419 5.116995 33 H 4.326184 5.477194 6.377102 6.268840 5.258811 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946851 4.857400 4.848446 3.904652 2.692596 37 H 7.301796 8.500335 9.179482 8.815809 7.695216 38 H 9.019595 10.119024 10.601429 10.097378 9.031157 39 H 11.084453 12.076831 12.391936 11.797313 10.820106 40 H 9.928055 10.632435 10.461331 9.592856 8.845151 41 H 7.522095 8.312482 8.234577 7.375513 6.506925 42 H 4.065617 5.020516 5.103034 4.185135 2.930817 43 H 4.462653 5.698571 6.162887 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730845 3.021042 2.508259 1.401755 27 C 7.223782 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815831 9.848786 10.014916 11.360997 33 H 4.654332 5.272033 6.597464 7.208635 8.652878 34 H 3.878792 4.603148 6.249872 6.590059 7.960256 35 H 6.019947 7.085496 9.179699 8.917410 9.955695 36 H 1.085200 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158199 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885124 6.084210 5.896021 7.091703 43 H 2.764668 3.472113 5.189024 5.367186 6.681800 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745688 13.970244 12.973709 11.643846 33 H 9.498630 10.850567 11.413414 10.727872 9.359912 34 H 8.962748 10.244855 10.626527 9.803572 8.458173 35 H 11.200858 12.229475 12.146194 11.013183 9.865971 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220888 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293293 9.444724 9.557057 8.540287 7.252818 43 H 7.687919 8.939126 9.300249 8.493905 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331063 0.000000 33 H 12.831804 4.165772 0.000000 34 H 12.013331 5.238447 3.875790 0.000000 35 H 13.354689 6.164872 7.358871 4.263599 0.000000 36 H 8.635675 6.801071 5.435324 4.512442 5.832506 37 H 6.602036 10.685235 7.203726 6.999250 10.108728 38 H 4.578058 12.489746 9.224858 8.874759 11.476877 39 H 2.673830 14.627299 11.563991 11.055370 13.195052 40 H 2.675627 13.320209 11.360370 10.322339 11.135917 41 H 4.595037 10.901774 8.938421 7.911337 9.007763 42 H 10.880823 4.589659 3.830965 4.538067 6.141133 43 H 10.675075 5.132820 2.758116 4.520724 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057371 8.464781 10.376212 8.880173 43 H 3.312645 6.016598 7.648357 9.759141 9.028152 41 42 43 41 H 0.000000 42 H 6.517098 0.000000 43 H 6.661539 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149022 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986683466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1948 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000375 -0.000000058 -0.000000075 2 9 -0.000001359 0.000000850 0.000000618 3 9 0.000000174 -0.000000091 -0.000000059 4 8 -0.000000872 -0.000000075 -0.000000198 5 1 -0.000000950 0.000000167 0.000000026 6 7 -0.000001669 -0.000000548 -0.000000824 7 7 -0.000000914 -0.000000548 -0.000000647 8 7 -0.000000961 -0.000000536 -0.000000646 9 7 0.000000501 -0.000000002 0.000000009 10 7 0.000002588 0.000000210 0.000000593 11 6 -0.000001376 -0.000000531 -0.000000756 12 6 -0.000001365 -0.000000499 -0.000000712 13 6 -0.000000559 -0.000000503 -0.000000533 14 6 -0.000000435 -0.000000037 -0.000000228 15 6 -0.000000533 0.000000043 0.000000116 16 6 -0.000000948 0.000000434 0.000000211 17 6 -0.000000997 0.000000583 0.000000435 18 6 -0.000000639 0.000000590 0.000000517 19 6 -0.000000278 0.000000427 0.000000313 20 6 -0.000000274 0.000000126 0.000000051 21 6 -0.000000044 -0.000000095 -0.000000139 22 6 0.000000035 -0.000000003 0.000000084 23 6 0.000000094 0.000000017 -0.000000027 24 6 0.000000498 -0.000000008 0.000000144 25 6 0.000000949 0.000000087 0.000000198 26 6 0.000000993 0.000000059 0.000000210 27 6 0.000001406 0.000000110 0.000000329 28 6 0.000001809 0.000000114 0.000000399 29 6 0.000001776 0.000000151 0.000000398 30 6 0.000001358 0.000000082 0.000000281 31 6 0.000002234 0.000000204 0.000000576 32 1 -0.000001492 -0.000000563 -0.000000780 33 1 -0.000001472 -0.000000536 -0.000000735 34 1 -0.000001239 0.000000396 0.000000204 35 1 -0.000000699 0.000000813 0.000000700 36 1 0.000000252 -0.000000069 -0.000000043 37 1 -0.000000018 0.000000021 0.000000014 38 1 0.000000680 0.000000039 0.000000143 39 1 0.000001430 0.000000110 0.000000328 40 1 0.000002073 0.000000169 0.000000479 41 1 0.000001314 0.000000094 0.000000295 42 1 -0.000000208 -0.000000546 -0.000000567 43 1 -0.000000489 -0.000000648 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002588 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000019 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= -5.46D-11 DEPred=-5.05D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -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 0.00281 0.00504 0.00662 0.00971 Eigenvalues --- 0.01131 0.01478 0.01522 0.01695 0.01763 Eigenvalues --- 0.01787 0.01818 0.01892 0.02031 0.02062 Eigenvalues --- 0.02067 0.02073 0.02128 0.02132 0.02166 Eigenvalues --- 0.02171 0.02173 0.02199 0.02203 0.02212 Eigenvalues --- 0.02303 0.02355 0.02405 0.02474 0.02502 Eigenvalues --- 0.02521 0.03712 0.04651 0.04943 0.05230 Eigenvalues --- 0.05461 0.06139 0.06675 0.07082 0.07350 Eigenvalues --- 0.07562 0.08457 0.09376 0.11587 0.12611 Eigenvalues --- 0.14621 0.15653 0.15839 0.15923 0.15945 Eigenvalues --- 0.16001 0.16006 0.16015 0.16024 0.16102 Eigenvalues --- 0.16181 0.16278 0.18720 0.20515 0.22008 Eigenvalues --- 0.22536 0.22853 0.23091 0.23514 0.23736 Eigenvalues --- 0.23914 0.24067 0.24251 0.24751 0.24993 Eigenvalues --- 0.25110 0.25260 0.25362 0.25800 0.26180 Eigenvalues --- 0.27429 0.28294 0.31783 0.33422 0.34173 Eigenvalues --- 0.34400 0.34683 0.34975 0.35226 0.35313 Eigenvalues --- 0.35337 0.35368 0.35445 0.35547 0.35800 Eigenvalues --- 0.35852 0.35995 0.36378 0.36520 0.39633 Eigenvalues --- 0.39736 0.40300 0.41238 0.41697 0.42387 Eigenvalues --- 0.42917 0.43631 0.44770 0.45559 0.45682 Eigenvalues --- 0.46463 0.46582 0.46677 0.47238 0.48545 Eigenvalues --- 0.48976 0.50393 0.51112 0.51712 0.52190 Eigenvalues --- 0.53462 0.53973 0.54208 0.55781 0.57276 Eigenvalues --- 0.59786 0.66199 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.12001814D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.95328 0.04672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93200 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 -0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 -0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 -0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 -0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 -0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 -0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 -0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.06824 D59 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08332 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 0.00000 0.00000 0.07765 D72 -3.12267 0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06793 D74 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D75 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 0.00000 0.00000 -3.08470 D80 0.05721 -0.00000 0.00000 0.00000 0.00000 0.05721 D81 0.06741 0.00000 0.00000 0.00000 0.00000 0.06741 D82 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 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 0.000013 0.000004 NO Predicted change in Energy=-1.842047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190600 5.354109 7.722196 2 9 0 -0.344624 7.429136 1.436356 3 9 0 2.935303 10.161328 4.811832 4 8 0 2.705961 5.928593 5.037248 5 1 0 1.759616 5.737551 4.981067 6 7 0 5.192518 6.072620 1.650338 7 7 0 4.919216 8.139582 2.530214 8 7 0 4.746491 7.191463 3.479073 9 7 0 1.871250 7.726629 8.747200 10 7 0 -0.085122 9.145822 15.957056 11 6 0 5.184449 7.418023 1.456081 12 6 0 4.908883 5.969439 2.936391 13 6 0 4.399285 7.547554 4.832455 14 6 0 2.894557 7.320996 5.129490 15 6 0 2.003238 8.103133 4.109751 16 6 0 1.188528 7.401943 3.214831 17 6 0 0.434570 8.117087 2.295685 18 6 0 0.418768 9.513237 2.279188 19 6 0 1.253095 10.205493 3.141729 20 6 0 2.035543 9.495654 4.013517 21 6 0 2.541450 7.843363 6.467347 22 6 0 2.191623 7.121820 7.591970 23 6 0 1.765923 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087319 6.426585 12.139282 27 6 0 0.738405 6.892053 13.397503 28 6 0 0.568996 8.267553 13.606992 29 6 0 0.752856 9.169311 12.548691 30 6 0 1.101165 8.693359 11.295435 31 6 0 0.208378 8.751768 14.903177 32 1 0 5.385822 7.880645 0.499120 33 1 0 4.813278 5.058835 3.509641 34 1 0 1.163268 6.319350 3.177514 35 1 0 -0.289937 10.011583 1.617424 36 1 0 2.551169 8.921209 6.593091 37 1 0 1.619576 4.619120 9.951751 38 1 0 1.218553 5.359178 11.999989 39 1 0 0.598061 6.196836 14.217728 40 1 0 0.621650 10.233140 12.713719 41 1 0 1.244563 9.382791 10.471191 42 1 0 4.654373 8.595580 4.973359 43 1 0 4.976522 6.932565 5.526988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088363 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801173 4.455811 4.580467 0.967069 0.000000 6 N 6.811405 5.704898 5.639823 4.204149 4.794876 7 N 6.493142 5.423031 3.637189 4.009014 4.664708 8 N 5.283233 5.490777 3.725150 2.861209 3.645719 9 N 2.604125 7.645066 4.748378 4.206355 4.260593 10 N 9.347134 14.624126 11.591817 11.721045 11.640090 11 C 7.244797 5.529118 4.883180 4.602832 5.194130 12 C 5.538197 5.655100 4.998423 3.044361 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532690 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337564 1.348654 4.094335 4.179102 3.824815 18 C 7.075597 2.374155 3.628671 5.068316 4.832579 19 C 6.737620 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693461 22 C 1.772503 6.664726 4.185789 2.866171 2.986578 23 C 1.683341 8.408554 6.604444 4.429058 4.369624 24 C 2.562535 8.546225 6.069025 4.898914 4.877802 25 C 3.992491 9.772820 7.075510 6.358727 6.313713 26 C 4.677401 10.844731 8.429405 7.301156 7.222659 27 C 6.056670 12.022082 9.446072 8.642534 8.556410 28 C 6.763770 12.233644 9.302722 9.136622 9.067805 29 C 6.318063 11.301179 8.099763 8.410627 8.370154 30 C 5.010538 10.044401 6.896093 7.027389 7.002971 31 C 8.187782 13.542911 10.547901 10.561477 10.485233 32 H 8.292507 5.824112 5.459492 5.620211 6.150616 33 H 4.971041 6.043242 5.590879 2.744239 3.456964 34 H 4.758281 2.556754 4.535626 2.447694 1.986686 35 H 8.069286 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376442 3.655251 37 H 2.416027 9.179663 7.672416 5.200700 5.096881 38 H 4.386845 10.877435 8.813482 7.142575 7.049907 39 H 6.740794 12.875197 10.471427 9.423185 9.320733 40 H 7.154149 11.660834 8.233952 9.044428 9.016607 41 H 4.968123 9.379261 5.957606 6.602644 6.610183 42 H 4.912578 6.233855 2.330849 3.303515 4.067924 43 H 3.882246 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364401 13.522724 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788256 14.302699 13 C 3.595904 2.433340 1.441873 4.663502 12.100459 14 C 4.352421 3.394932 2.484012 3.781470 11.377374 15 C 4.510345 3.316504 2.958773 4.654579 12.075060 16 C 4.499630 3.864045 3.573965 5.583784 12.923916 17 C 5.218657 4.490830 4.566163 6.621069 13.709902 18 C 5.917938 4.712109 5.055645 6.865628 13.692076 19 C 5.901181 4.252338 4.626229 6.160210 12.928508 20 C 5.221903 3.514923 3.597800 5.056105 12.135391 21 C 5.776441 4.608962 3.770538 2.379186 9.932264 22 C 6.738634 5.839261 4.842326 1.342754 8.902517 23 C 8.441840 7.958106 6.792557 2.305603 7.773699 24 C 8.859980 8.015754 6.988508 1.337405 6.858202 25 C 10.282703 9.326122 8.353178 2.437233 5.387201 26 C 11.269246 10.485799 9.432593 3.716299 4.831590 27 C 12.589936 11.710401 10.701854 4.858516 3.508415 28 C 13.006009 11.901085 11.008369 5.060242 2.592687 29 C 12.168574 10.899027 10.105393 4.217045 3.509945 30 C 10.799784 9.576705 8.754405 2.832154 4.831430 31 C 14.410317 13.253565 12.391093 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446267 33 H 2.151416 3.234425 2.133893 6.573026 13.986991 34 H 4.316016 4.223670 3.700136 5.788184 13.147780 35 H 6.750839 5.610067 6.065016 7.792654 14.367203 36 H 6.286653 4.767133 4.184325 2.555288 9.730586 37 H 9.153799 8.852146 7.634796 3.342288 7.711077 38 H 11.109306 10.540503 9.402640 4.075717 5.629974 39 H 13.381471 12.611290 11.554976 5.821336 3.491205 40 H 12.672852 11.249704 10.561478 4.855654 3.492996 41 H 10.215236 8.837860 8.121277 2.471388 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975273 43 H 3.976754 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365873 3.996328 3.598176 2.565738 1.398679 17 C 4.873907 5.004235 4.741153 3.836111 2.398280 18 C 5.270592 5.757739 5.121289 4.365739 2.801767 19 C 5.105579 5.599206 4.452157 3.868580 2.433043 20 C 4.557701 4.674449 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808031 7.152507 5.610280 4.727246 5.849972 24 C 9.018855 7.590064 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046382 26 C 11.484782 9.975296 8.100334 7.294056 8.253671 27 C 12.753099 11.299512 9.337654 8.555292 9.451394 28 C 13.025696 11.746390 9.601146 8.841507 9.606335 29 C 12.072780 10.950253 8.687165 7.940257 8.597435 30 C 10.729053 9.580817 7.345786 6.566468 7.266096 31 C 14.400158 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287716 4.952579 33 H 3.149706 1.080257 2.848676 3.379760 4.186193 34 H 4.510023 3.769643 3.836551 2.794793 2.180940 35 H 6.059826 6.716125 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519946 5.672733 6.812819 38 H 11.451689 9.805088 8.141228 7.339037 8.390523 39 H 13.615649 12.079050 10.215532 9.441064 10.381700 40 H 12.469099 11.495897 9.143151 8.436066 8.970729 41 H 10.032708 9.047178 6.716823 5.958796 6.533072 42 H 3.746848 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764666 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297066 23 C 6.443087 7.635035 8.235274 7.801056 6.666196 24 C 6.553109 7.636262 8.005422 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978162 10.009010 10.353542 9.760307 8.737641 27 C 10.205362 11.173334 11.427585 10.790028 9.824485 28 C 10.446536 11.313107 11.397080 10.665146 9.782319 29 C 9.509697 10.311770 10.280690 9.477069 8.637186 30 C 8.183614 9.042783 9.079128 8.294127 7.385328 31 C 11.806784 12.625483 12.648683 11.896907 11.066914 32 H 5.022104 5.272424 5.523191 5.428420 5.116993 33 H 4.326185 5.477196 6.377102 6.268839 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301780 8.500315 9.179463 8.815796 7.695209 38 H 9.019578 10.119002 10.601407 10.097362 9.031149 39 H 11.084434 12.076804 12.391908 11.797294 10.820096 40 H 9.928036 10.632408 10.461303 9.592835 8.845140 41 H 7.522079 8.312460 8.234553 7.375495 6.506915 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611473 7.815833 9.848792 10.014920 11.361001 33 H 4.654333 5.272039 6.597475 7.208645 8.652889 34 H 3.878788 4.603139 6.249858 6.590045 7.960240 35 H 6.019941 7.085483 9.179677 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481354 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885129 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367200 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973712 11.643849 33 H 9.498643 10.850581 11.413427 10.727883 9.359921 34 H 8.962731 10.244837 10.626508 9.803554 8.458157 35 H 11.200828 12.229441 12.146158 11.013148 9.865940 36 H 6.255097 7.328275 7.317861 6.226126 4.926100 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540296 7.252826 43 H 7.687936 8.939144 9.300266 8.493922 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831817 4.165772 0.000000 34 H 12.013311 5.238454 3.875794 0.000000 35 H 13.354650 6.164880 7.358872 4.263599 0.000000 36 H 8.635676 6.801068 5.435323 4.512440 5.832501 37 H 6.602036 10.685242 7.203739 6.999234 10.108704 38 H 4.578058 12.489753 9.224872 8.874742 11.476849 39 H 2.673830 14.627306 11.564006 11.055352 13.195018 40 H 2.675627 13.320211 11.360380 10.322321 11.135881 41 H 4.595037 10.901775 8.938429 7.911322 9.007734 42 H 10.880834 4.589659 3.830964 4.538072 6.141137 43 H 10.675093 5.132820 2.758116 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214450 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464791 10.376223 8.880182 43 H 3.312646 6.016614 7.648374 9.759159 9.028168 41 42 43 41 H 0.000000 42 H 6.517106 0.000000 43 H 6.661552 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989316776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000355 -0.000000023 -0.000000126 2 9 -0.000001381 0.000000835 0.000000589 3 9 0.000000110 -0.000000127 -0.000000087 4 8 -0.000000828 -0.000000060 -0.000000243 5 1 -0.000000947 0.000000190 0.000000051 6 7 -0.000001642 -0.000000535 -0.000000769 7 7 -0.000000934 -0.000000460 -0.000000702 8 7 -0.000000904 -0.000000512 -0.000000647 9 7 0.000000500 -0.000000011 0.000000087 10 7 0.000002606 0.000000208 0.000000587 11 6 -0.000001382 -0.000000573 -0.000000709 12 6 -0.000001398 -0.000000601 -0.000000778 13 6 -0.000000523 -0.000000477 -0.000000508 14 6 -0.000000581 -0.000000155 -0.000000125 15 6 -0.000000514 0.000000187 0.000000064 16 6 -0.000000960 0.000000347 0.000000219 17 6 -0.000000999 0.000000697 0.000000451 18 6 -0.000000652 0.000000575 0.000000488 19 6 -0.000000282 0.000000329 0.000000309 20 6 -0.000000203 0.000000163 0.000000126 21 6 -0.000000047 -0.000000070 -0.000000069 22 6 0.000000060 -0.000000010 -0.000000076 23 6 0.000000063 -0.000000018 0.000000040 24 6 0.000000466 0.000000072 0.000000128 25 6 0.000000949 0.000000057 0.000000206 26 6 0.000000987 0.000000090 0.000000195 27 6 0.000001408 0.000000089 0.000000296 28 6 0.000001813 0.000000143 0.000000384 29 6 0.000001776 0.000000137 0.000000391 30 6 0.000001346 0.000000070 0.000000291 31 6 0.000002219 0.000000211 0.000000605 32 1 -0.000001487 -0.000000559 -0.000000771 33 1 -0.000001464 -0.000000532 -0.000000745 34 1 -0.000001225 0.000000383 0.000000190 35 1 -0.000000675 0.000000821 0.000000686 36 1 0.000000254 -0.000000098 -0.000000038 37 1 0.000000011 0.000000002 0.000000039 38 1 0.000000692 0.000000032 0.000000142 39 1 0.000001435 0.000000107 0.000000345 40 1 0.000002078 0.000000169 0.000000487 41 1 0.000001323 0.000000096 0.000000290 42 1 -0.000000230 -0.000000534 -0.000000584 43 1 -0.000000488 -0.000000656 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= -2.27D-12 DEPred=-1.84D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00307 0.00501 0.00556 0.00944 Eigenvalues --- 0.01131 0.01474 0.01513 0.01696 0.01785 Eigenvalues --- 0.01793 0.01845 0.01888 0.02034 0.02064 Eigenvalues --- 0.02072 0.02093 0.02128 0.02132 0.02170 Eigenvalues --- 0.02172 0.02176 0.02200 0.02207 0.02216 Eigenvalues --- 0.02297 0.02350 0.02410 0.02475 0.02507 Eigenvalues --- 0.02526 0.03731 0.04681 0.04933 0.05272 Eigenvalues --- 0.05495 0.06235 0.06661 0.07087 0.07292 Eigenvalues --- 0.07557 0.08458 0.09386 0.11453 0.12720 Eigenvalues --- 0.14799 0.15667 0.15794 0.15894 0.15941 Eigenvalues --- 0.15999 0.16006 0.16015 0.16025 0.16089 Eigenvalues --- 0.16188 0.16230 0.18530 0.21014 0.22018 Eigenvalues --- 0.22545 0.22917 0.23092 0.23558 0.23741 Eigenvalues --- 0.23869 0.24076 0.24214 0.24751 0.25015 Eigenvalues --- 0.25114 0.25276 0.25369 0.25806 0.26212 Eigenvalues --- 0.27445 0.28306 0.31684 0.33032 0.34141 Eigenvalues --- 0.34396 0.34699 0.34974 0.35227 0.35321 Eigenvalues --- 0.35352 0.35377 0.35445 0.35547 0.35800 Eigenvalues --- 0.35860 0.35944 0.36425 0.36644 0.39745 Eigenvalues --- 0.40174 0.40733 0.41319 0.41658 0.42386 Eigenvalues --- 0.42849 0.43601 0.44779 0.45559 0.45674 Eigenvalues --- 0.46535 0.46622 0.46691 0.47281 0.48560 Eigenvalues --- 0.48941 0.50199 0.51436 0.51700 0.52192 Eigenvalues --- 0.53460 0.53990 0.54229 0.55749 0.57222 Eigenvalues --- 0.59712 0.65403 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.79640105D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.99677744D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88437 -0.00000 0.00000 -0.00001 -0.00001 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00001 -0.00001 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00000 -0.00000 -0.04216 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11155 D46 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93250 D48 1.21313 -0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00001 0.00001 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06793 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08470 0.00000 0.00000 0.00001 0.00001 -3.08469 D80 0.05721 0.00000 0.00000 0.00000 0.00000 0.05721 D81 0.06741 -0.00000 0.00000 0.00000 0.00000 0.06741 D82 -3.07387 -0.00000 0.00000 0.00000 0.00000 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 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 0.000017 0.000004 NO Predicted change in Energy=-1.870035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190589 5.354110 7.722195 2 9 0 -0.344600 7.429137 1.436320 3 9 0 2.935285 10.161332 4.811835 4 8 0 2.705944 5.928596 5.037246 5 1 0 1.759599 5.737555 4.981064 6 7 0 5.192526 6.072616 1.650354 7 7 0 4.919219 8.139580 2.530225 8 7 0 4.746486 7.191463 3.479084 9 7 0 1.871236 7.726629 8.747200 10 7 0 -0.085093 9.145816 15.957069 11 6 0 5.184460 7.418019 1.456095 12 6 0 4.908881 5.969437 2.936406 13 6 0 4.399270 7.547556 4.832464 14 6 0 2.894540 7.320999 5.129489 15 6 0 2.003230 8.103136 4.109742 16 6 0 1.188531 7.401945 3.214812 17 6 0 0.434583 8.117089 2.295658 18 6 0 0.418781 9.513239 2.279161 19 6 0 1.253097 10.205495 3.141711 20 6 0 2.035535 9.495657 4.013509 21 6 0 2.541428 7.843365 6.467344 22 6 0 2.191606 7.121822 7.591968 23 6 0 1.765918 5.502189 9.344343 24 6 0 1.638462 6.848872 9.729040 25 6 0 1.271395 7.318899 11.074011 26 6 0 1.087333 6.426583 12.139287 27 6 0 0.738426 6.892051 13.397511 28 6 0 0.569011 8.267549 13.607000 29 6 0 0.752856 9.169308 12.548696 30 6 0 1.101158 8.693357 11.295438 31 6 0 0.208401 8.751763 14.903188 32 1 0 5.385842 7.880640 0.499135 33 1 0 4.813270 5.058834 3.509656 34 1 0 1.163274 6.319352 3.177495 35 1 0 -0.289915 10.011585 1.617386 36 1 0 2.551143 8.921212 6.593089 37 1 0 1.619578 4.619120 9.951752 38 1 0 1.218573 5.359178 11.999994 39 1 0 0.598093 6.196833 14.217738 40 1 0 0.621645 10.233136 12.713725 41 1 0 1.244545 9.382790 10.471193 42 1 0 4.654357 8.595582 4.973367 43 1 0 4.976503 6.932569 5.527001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088381 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801175 4.455818 4.580467 0.967069 0.000000 6 N 6.811397 5.704886 5.639831 4.204149 4.794880 7 N 6.493136 5.423021 3.637199 4.009014 4.664712 8 N 5.283225 5.490768 3.725157 2.861208 3.645722 9 N 2.604125 7.645090 4.748376 4.206355 4.260594 10 N 9.347134 14.624174 11.591815 11.721046 11.640095 11 C 7.244790 5.529106 4.883190 4.602832 5.194134 12 C 5.538187 5.655090 4.998429 3.044360 3.761964 13 C 4.247355 5.835420 2.995914 2.351664 3.204068 14 C 3.329613 4.913575 2.858330 1.408142 1.953821 15 C 4.543354 3.621294 2.365973 2.466312 2.532693 16 C 5.051163 2.348247 3.635360 2.791875 2.493182 17 C 6.337579 1.348654 4.094335 4.179101 3.824821 18 C 7.075612 2.374155 3.628672 5.068315 4.832584 19 C 6.737630 3.628933 2.370869 4.898539 4.858214 20 C 5.561547 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814805 2.875552 2.395535 2.693459 22 C 1.772503 6.664742 4.185787 2.866171 2.986578 23 C 1.683341 8.408582 6.604442 4.429058 4.369627 24 C 2.562535 8.546253 6.069023 4.898914 4.877804 25 C 3.992491 9.772855 7.075507 6.358727 6.313715 26 C 4.677401 10.844771 8.429402 7.301156 7.222663 27 C 6.056670 12.022125 9.446069 8.642535 8.556415 28 C 6.763770 12.233686 9.302720 9.136623 9.067809 29 C 6.318063 11.301217 8.099761 8.410627 8.370156 30 C 5.010538 10.044435 6.896091 7.027390 7.002973 31 C 8.187782 13.542957 10.547899 10.561477 10.485238 32 H 8.292502 5.824099 5.459502 5.620211 6.150620 33 H 4.971029 6.043235 5.590884 2.744237 3.456965 34 H 4.758294 2.556755 4.535625 2.447692 1.986694 35 H 8.069303 2.589365 4.541899 6.110762 5.812243 36 H 3.758869 6.099499 2.204161 3.376442 3.655248 37 H 2.416027 9.179693 7.672414 5.200701 5.096886 38 H 4.386845 10.877475 8.813479 7.142575 7.049912 39 H 6.740794 12.875243 10.471424 9.423185 9.320739 40 H 7.154149 11.660871 8.233951 9.044429 9.016609 41 H 4.968123 9.379289 5.957605 6.602645 6.610184 42 H 4.912571 6.233849 2.330853 3.303515 4.067924 43 H 3.882232 6.730111 3.886251 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008242 6.936246 6.025488 0.000000 10 N 15.555703 14.364393 13.522712 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014543 15.525195 12 C 1.320996 2.207852 1.346929 6.788250 14.302685 13 C 3.595903 2.433340 1.441873 4.663495 12.100446 14 C 4.352422 3.394934 2.484013 3.781470 11.377374 15 C 4.510344 3.316503 2.958772 4.654589 12.075074 16 C 4.499624 3.864039 3.573960 5.583800 12.923943 17 C 5.218650 4.490823 4.566157 6.621089 13.709941 18 C 5.917933 4.712104 5.055640 6.865649 13.692116 19 C 5.901181 4.252337 4.626227 6.160225 12.928536 20 C 5.221905 3.514926 3.597801 5.056114 12.135406 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738629 5.839259 4.842321 1.342755 8.902518 23 C 8.441830 7.958099 6.792547 2.305603 7.773699 24 C 8.859972 8.015749 6.988500 1.337404 6.858202 25 C 10.282694 9.326115 8.353168 2.437233 5.387201 26 C 11.269233 10.485790 9.432580 3.716299 4.831590 27 C 12.589923 11.710391 10.701840 4.858516 3.508415 28 C 13.005999 11.901077 11.008358 5.060242 2.592687 29 C 12.168567 10.899022 10.105386 4.217045 3.509945 30 C 10.799778 9.576702 8.754398 2.832154 4.831430 31 C 14.410306 13.253557 12.391081 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446261 33 H 2.151416 3.234425 2.133893 6.573018 13.986975 34 H 4.316007 4.223662 3.700128 5.788199 13.147806 35 H 6.750831 5.610059 6.065010 7.792678 14.367254 36 H 6.286655 4.767137 4.184327 2.555288 9.730586 37 H 9.153787 8.852137 7.634784 3.342288 7.711077 38 H 11.109291 10.540491 9.402624 4.075717 5.629975 39 H 13.381456 12.611278 11.554961 5.821336 3.491205 40 H 12.672847 11.249702 10.561472 4.855654 3.492996 41 H 10.215233 8.837860 8.121274 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768926 11.975260 43 H 3.976754 3.231227 2.076993 4.543446 11.802734 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563592 1.563987 0.000000 16 C 4.365866 3.996322 3.598172 2.565737 1.398679 17 C 4.873899 5.004229 4.741149 3.836111 2.398280 18 C 5.270587 5.757734 5.121286 4.365739 2.801767 19 C 5.105579 5.599204 4.452156 3.868580 2.433042 20 C 4.557704 4.674451 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492371 1.478990 2.432165 22 C 6.833289 5.512334 3.559480 2.568577 3.622756 23 C 8.808024 7.152495 5.610270 4.727245 5.849982 24 C 9.018849 7.590054 5.664511 4.791294 5.769120 25 C 10.383940 9.015152 6.985185 6.162138 7.046393 26 C 11.484772 9.975281 8.100320 7.294055 8.253683 27 C 12.753088 11.299497 9.337639 8.555291 9.451408 28 C 13.025689 11.746377 9.601134 8.841507 9.606349 29 C 12.072776 10.950244 8.687155 7.940258 8.597448 30 C 10.729049 9.580809 7.345777 6.566468 7.266107 31 C 14.400150 13.154456 10.974196 10.236582 10.960867 32 H 1.081825 3.133764 4.456681 5.287718 4.952580 33 H 3.149706 1.080257 2.848676 3.379760 4.186192 34 H 4.510014 3.769634 3.836546 2.794792 2.180940 35 H 6.059817 6.716119 6.196501 5.451135 3.887484 36 H 5.965119 5.257683 2.898673 2.195615 2.671417 37 H 9.629039 7.864982 6.519934 5.672733 6.812829 38 H 11.451676 9.805071 8.141212 7.339036 8.390535 39 H 13.615637 12.079033 10.215516 9.441063 10.381713 40 H 12.469097 11.495890 9.143144 8.436067 8.970741 41 H 10.032708 9.047173 6.716818 5.958797 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550232 4.681526 4.983472 4.277767 3.001217 22 C 4.499347 5.668208 6.089968 5.494963 4.297071 23 C 6.443105 7.635058 8.235296 7.801071 6.666204 24 C 6.553128 7.636286 8.005446 7.403264 6.311136 25 C 7.860075 8.854199 9.104476 8.441218 7.427845 26 C 8.978186 10.009042 10.353574 9.760329 8.737653 27 C 10.205388 11.173369 11.427621 10.790052 9.824498 28 C 10.446562 11.313141 11.397116 10.665171 9.782332 29 C 9.509720 10.311801 10.280723 9.477093 8.637199 30 C 8.183635 9.042811 9.079157 8.294149 7.385339 31 C 11.806811 12.625520 12.648722 11.896934 11.066928 32 H 5.022098 5.272415 5.523185 5.428420 5.116997 33 H 4.326180 5.477190 6.377098 6.268838 5.258809 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946852 4.857402 4.848448 3.904653 2.692596 37 H 7.301799 8.500339 9.179486 8.815812 7.695217 38 H 9.019602 10.119034 10.601438 10.097384 9.031159 39 H 11.084461 12.076841 12.391946 11.797320 10.820109 40 H 9.928059 10.632439 10.461335 9.592859 8.845153 41 H 7.522097 8.312484 8.234579 7.375514 6.506926 42 H 4.065616 5.020515 5.103034 4.185135 2.930817 43 H 4.462652 5.698570 6.162886 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815831 9.848785 10.014916 11.360996 33 H 4.654331 5.272031 6.597461 7.208632 8.652875 34 H 3.878793 4.603151 6.249876 6.590063 7.960261 35 H 6.019948 7.085499 9.179704 8.917416 9.955702 36 H 1.085200 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846071 2.715239 2.748223 2.168120 39 H 8.158199 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919793 4.625527 3.406408 41 H 4.481354 3.781380 4.074393 2.669588 2.150292 42 H 2.694859 3.885123 6.084208 5.896019 7.091701 43 H 2.764667 3.472111 5.189021 5.367183 6.681796 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493382 13.745686 13.970243 12.973710 11.643847 33 H 9.498625 10.850563 11.413411 10.727871 9.359911 34 H 8.962755 10.244862 10.626533 9.803576 8.458176 35 H 11.200868 12.229486 12.146204 11.013190 9.865976 36 H 6.255096 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293288 9.444720 9.557054 8.540286 7.252818 43 H 7.687912 8.939120 9.300245 8.493904 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331062 0.000000 33 H 12.831801 4.165772 0.000000 34 H 12.013337 5.238446 3.875785 0.000000 35 H 13.354699 6.164871 7.358867 4.263599 0.000000 36 H 8.635676 6.801072 5.435323 4.512443 5.832508 37 H 6.602036 10.685234 7.203723 6.999254 10.108733 38 H 4.578058 12.489742 9.224852 8.874766 11.476889 39 H 2.673830 14.627296 11.563986 11.055378 13.195065 40 H 2.675627 13.320211 11.360370 10.322342 11.135922 41 H 4.595037 10.901776 8.938422 7.911338 9.007766 42 H 10.880820 4.589658 3.830965 4.538066 6.141132 43 H 10.675071 5.132819 2.758117 4.520723 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214449 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550290 6.335735 4.961976 4.307476 0.000000 41 H 4.118245 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057369 8.464775 10.376206 8.880174 43 H 3.312645 6.016595 7.648348 9.759133 9.028152 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661541 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149024 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986110558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000012 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3173 3051. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000372 -0.000000067 -0.000000091 2 9 -0.000001364 0.000000854 0.000000621 3 9 0.000000154 -0.000000110 -0.000000093 4 8 -0.000000864 -0.000000060 -0.000000191 5 1 -0.000000980 0.000000154 0.000000026 6 7 -0.000001672 -0.000000560 -0.000000839 7 7 -0.000000919 -0.000000562 -0.000000605 8 7 -0.000000971 -0.000000539 -0.000000648 9 7 0.000000467 0.000000016 0.000000022 10 7 0.000002594 0.000000207 0.000000586 11 6 -0.000001375 -0.000000546 -0.000000751 12 6 -0.000001355 -0.000000453 -0.000000701 13 6 -0.000000538 -0.000000485 -0.000000554 14 6 -0.000000421 -0.000000059 -0.000000233 15 6 -0.000000545 0.000000087 0.000000093 16 6 -0.000000952 0.000000411 0.000000214 17 6 -0.000000991 0.000000545 0.000000443 18 6 -0.000000622 0.000000638 0.000000513 19 6 -0.000000260 0.000000373 0.000000328 20 6 -0.000000266 0.000000171 0.000000082 21 6 -0.000000031 -0.000000086 -0.000000153 22 6 0.000000047 -0.000000033 0.000000110 23 6 0.000000094 0.000000012 -0.000000019 24 6 0.000000532 -0.000000010 0.000000121 25 6 0.000000952 0.000000093 0.000000190 26 6 0.000000981 0.000000062 0.000000241 27 6 0.000001406 0.000000132 0.000000328 28 6 0.000001809 0.000000115 0.000000393 29 6 0.000001774 0.000000126 0.000000415 30 6 0.000001349 0.000000103 0.000000300 31 6 0.000002236 0.000000194 0.000000549 32 1 -0.000001494 -0.000000563 -0.000000784 33 1 -0.000001470 -0.000000542 -0.000000739 34 1 -0.000001238 0.000000399 0.000000200 35 1 -0.000000711 0.000000820 0.000000697 36 1 0.000000248 -0.000000064 -0.000000044 37 1 -0.000000026 0.000000024 0.000000009 38 1 0.000000678 0.000000031 0.000000143 39 1 0.000001428 0.000000112 0.000000323 40 1 0.000002077 0.000000166 0.000000479 41 1 0.000001316 0.000000093 0.000000295 42 1 -0.000000216 -0.000000548 -0.000000564 43 1 -0.000000488 -0.000000649 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 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 0.000000021 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= 2.00D-11 DEPred=-1.87D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00317 0.00506 0.00636 0.00941 Eigenvalues --- 0.01161 0.01481 0.01526 0.01697 0.01788 Eigenvalues --- 0.01817 0.01836 0.01888 0.02037 0.02064 Eigenvalues --- 0.02076 0.02093 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02177 0.02200 0.02206 0.02215 Eigenvalues --- 0.02304 0.02353 0.02408 0.02475 0.02506 Eigenvalues --- 0.02525 0.03740 0.04683 0.04937 0.05255 Eigenvalues --- 0.05501 0.06236 0.06658 0.07157 0.07321 Eigenvalues --- 0.07545 0.08458 0.09382 0.11423 0.12724 Eigenvalues --- 0.14813 0.15637 0.15839 0.15915 0.15948 Eigenvalues --- 0.15999 0.16006 0.16015 0.16024 0.16090 Eigenvalues --- 0.16188 0.16311 0.18627 0.21003 0.22017 Eigenvalues --- 0.22555 0.22893 0.23081 0.23550 0.23736 Eigenvalues --- 0.23891 0.24085 0.24196 0.24752 0.25013 Eigenvalues --- 0.25115 0.25279 0.25365 0.25808 0.26211 Eigenvalues --- 0.27433 0.28326 0.31653 0.33014 0.34209 Eigenvalues --- 0.34390 0.34695 0.34976 0.35227 0.35321 Eigenvalues --- 0.35353 0.35381 0.35445 0.35548 0.35801 Eigenvalues --- 0.35858 0.35949 0.36416 0.36607 0.39744 Eigenvalues --- 0.40180 0.40568 0.41245 0.41646 0.42388 Eigenvalues --- 0.42941 0.43596 0.44790 0.45559 0.45665 Eigenvalues --- 0.46539 0.46602 0.46716 0.47283 0.48502 Eigenvalues --- 0.48952 0.50142 0.51378 0.51644 0.52170 Eigenvalues --- 0.53405 0.54022 0.54242 0.55797 0.57286 Eigenvalues --- 0.59704 0.65310 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.27521046D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.88958699D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93200 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 -0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 0.00000 0.00000 0.00001 0.00001 -2.88437 D6 -0.78193 0.00000 0.00000 0.00001 0.00001 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07972 -0.00000 0.00000 -0.00001 -0.00001 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 -0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00001 0.00001 1.15527 D39 -0.04216 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00001 0.00001 2.00237 D42 -1.08528 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00001 0.00001 -2.18295 D44 1.01260 0.00000 0.00000 0.00001 0.00001 1.01260 D45 0.11155 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-0.00004 0.06737 D82 -3.07387 0.00000 0.00000 -0.00004 -0.00004 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -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 0.000035 0.000004 NO Predicted change in Energy=-3.810977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190616 5.354107 7.722200 2 9 0 -0.344630 7.429119 1.436368 3 9 0 2.935296 10.161327 4.811831 4 8 0 2.705973 5.928591 5.037250 5 1 0 1.759628 5.737546 4.981072 6 7 0 5.192517 6.072632 1.650330 7 7 0 4.919211 8.139593 2.530210 8 7 0 4.746492 7.191472 3.479068 9 7 0 1.871256 7.726627 8.747201 10 7 0 -0.085134 9.145828 15.957050 11 6 0 5.184443 7.418035 1.456075 12 6 0 4.908886 5.969448 2.936385 13 6 0 4.399289 7.547560 4.832452 14 6 0 2.894563 7.320995 5.129491 15 6 0 2.003237 8.103128 4.109754 16 6 0 1.188527 7.401934 3.214837 17 6 0 0.434564 8.117074 2.295693 18 6 0 0.418756 9.513225 2.279195 19 6 0 1.253083 10.205484 3.141733 20 6 0 2.035537 9.495649 4.013519 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191632 7.121819 7.591972 23 6 0 1.765935 5.502187 9.344346 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087279 6.426583 12.139273 27 6 0 0.738362 6.892053 13.397493 28 6 0 0.568991 8.267556 13.606989 29 6 0 0.752891 9.169315 12.548696 30 6 0 1.101204 8.693362 11.295442 31 6 0 0.208369 8.751772 14.903172 32 1 0 5.385812 7.880659 0.499114 33 1 0 4.813286 5.058843 3.509633 34 1 0 1.163271 6.319341 3.177522 35 1 0 -0.289953 10.011567 1.617433 36 1 0 2.551172 8.921208 6.593092 37 1 0 1.619594 4.619118 9.951754 38 1 0 1.218481 5.359173 11.999975 39 1 0 0.597985 6.196834 14.217711 40 1 0 0.621715 10.233147 12.713730 41 1 0 1.244633 9.382796 10.471205 42 1 0 4.654372 8.595587 4.973355 43 1 0 4.976531 6.932573 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455811 4.580467 0.967069 0.000000 6 N 6.811409 5.704896 5.639819 4.204150 4.794877 7 N 6.493145 5.423034 3.637186 4.009015 4.664710 8 N 5.283237 5.490777 3.725148 2.861209 3.645720 9 N 2.604125 7.645060 4.748377 4.206355 4.260591 10 N 9.347135 14.624112 11.591814 11.721046 11.640087 11 C 7.244800 5.529120 4.883176 4.602833 5.194132 12 C 5.538201 5.655098 4.998420 3.044361 3.761961 13 C 4.247366 5.835425 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532691 16 C 5.051148 2.348247 3.635360 2.791875 2.493177 17 C 6.337561 1.348654 4.094335 4.179102 3.824815 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814796 2.875554 2.395535 2.693461 22 C 1.772502 6.664722 4.185789 2.866172 2.986576 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069025 4.898914 4.877799 25 C 3.992492 9.772810 7.075509 6.358728 6.313709 26 C 4.677402 10.844705 8.429407 7.301157 7.222650 27 C 6.056671 12.022056 9.446072 8.642535 8.556402 28 C 6.763771 12.233631 9.302719 9.136623 9.067801 29 C 6.318064 11.301181 8.099757 8.410627 8.370155 30 C 5.010538 10.044406 6.896088 7.027389 7.002973 31 C 8.187783 13.542897 10.547898 10.561477 10.485230 32 H 8.292511 5.824114 5.459488 5.620213 6.150618 33 H 4.971046 6.043239 5.590877 2.744238 3.456963 34 H 4.758279 2.556754 4.535626 2.447693 1.986686 35 H 8.069284 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099492 2.204164 3.376443 3.655251 37 H 2.416027 9.179657 7.672416 5.200701 5.096879 38 H 4.386847 10.877398 8.813487 7.142577 7.049894 39 H 6.740795 12.875162 10.471428 9.423186 9.320722 40 H 7.154150 11.660845 8.233944 9.044428 9.016612 41 H 4.968123 9.379280 5.957598 6.602644 6.610191 42 H 4.912580 6.233856 2.330849 3.303515 4.067924 43 H 3.882250 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936249 6.025496 0.000000 10 N 15.555718 14.364401 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525205 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510342 3.316504 2.958772 4.654577 12.075054 16 C 4.499629 3.864047 3.573965 5.583779 12.923907 17 C 5.218655 4.490832 4.566163 6.621064 13.709890 18 C 5.917934 4.712109 5.055644 6.865623 13.692063 19 C 5.901177 4.252336 4.626227 6.160207 12.928498 20 C 5.221899 3.514922 3.597798 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738635 5.839262 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792561 2.305603 7.773701 24 C 8.859984 8.015757 6.988512 1.337405 6.858202 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269259 10.485810 9.432606 3.716300 4.831590 27 C 12.589948 11.710410 10.701865 4.858516 3.508415 28 C 13.006013 11.901086 11.008373 5.060241 2.592687 29 C 12.168571 10.899020 10.105388 4.217044 3.509945 30 C 10.799780 9.576698 8.754399 2.832152 4.831430 31 C 14.410321 13.253566 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573030 13.986999 34 H 4.316017 4.223673 3.700137 5.788180 13.147771 35 H 6.750835 5.610067 6.065015 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153804 8.852149 7.634800 3.342289 7.711081 38 H 11.109326 10.540521 9.402661 4.075719 5.629974 39 H 13.381488 12.611304 11.554993 5.821337 3.491205 40 H 12.672843 11.249691 10.561466 4.855652 3.492996 41 H 10.215224 8.837844 8.121263 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975276 43 H 3.976755 3.231227 2.076993 4.543464 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791066 2.563593 1.563988 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004233 4.741153 3.836111 2.398280 18 C 5.270590 5.757736 5.121288 4.365739 2.801767 19 C 5.105576 5.599202 4.452157 3.868580 2.433042 20 C 4.557698 4.674446 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568578 3.622748 23 C 8.808035 7.152513 5.610284 4.727247 5.849970 24 C 9.018858 7.590069 5.664525 4.791295 5.769107 25 C 10.383949 9.015169 6.985200 6.162139 7.046378 26 C 11.484792 9.975310 8.100348 7.294059 8.253663 27 C 12.753108 11.299525 9.337666 8.555294 9.451386 28 C 13.025698 11.746395 9.601150 8.841506 9.606330 29 C 12.072775 10.950250 8.687159 7.940255 8.597434 30 C 10.729047 9.580814 7.345779 6.566466 7.266096 31 C 14.400159 13.154474 10.974213 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379759 4.186190 34 H 4.510026 3.769643 3.836551 2.794793 2.180940 35 H 6.059823 6.716122 6.196504 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865002 6.519949 5.672734 6.812817 38 H 11.451707 9.805111 8.141251 7.339042 8.390513 39 H 13.615663 12.079069 10.215550 9.441067 10.381690 40 H 12.469088 11.495889 9.143139 8.436062 8.970730 41 H 10.032695 9.047166 6.716806 5.958792 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311124 25 C 7.860047 8.854162 9.104438 8.441191 7.427830 26 C 8.978147 10.008989 10.353522 9.760293 8.737634 27 C 10.205347 11.173313 11.427565 10.790013 9.824477 28 C 10.446528 11.313096 11.397069 10.665137 9.782313 29 C 9.509697 10.311771 10.280689 9.477067 8.637183 30 C 8.183617 9.042786 9.079130 8.294128 7.385326 31 C 11.806776 12.625471 12.648670 11.896897 11.066908 32 H 5.022105 5.272424 5.523189 5.428416 5.116990 33 H 4.326182 5.477192 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692594 37 H 7.301776 8.500310 9.179458 8.815793 7.695207 38 H 9.019557 10.118973 10.601380 10.097345 9.031140 39 H 11.084414 12.076776 12.391881 11.797276 10.820087 40 H 9.928042 10.632417 10.461310 9.592837 8.845139 41 H 7.522090 8.312476 8.234568 7.375504 6.506918 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654334 5.272041 6.597482 7.208651 8.652896 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745702 13.970249 12.973706 11.643842 33 H 9.498659 10.850596 11.413434 10.727882 9.359919 34 H 8.962715 10.244821 10.626500 9.803555 8.458159 35 H 11.200804 12.229416 12.146145 11.013148 9.865943 36 H 6.255099 7.328276 7.317859 6.226122 4.926095 37 H 2.887131 4.220891 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293317 9.444748 9.557070 8.540287 7.252816 43 H 7.687958 8.939165 9.300275 8.493917 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831824 4.165772 0.000000 34 H 12.013303 5.238458 3.875791 0.000000 35 H 13.354635 6.164878 7.358868 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512439 5.832500 37 H 6.602040 10.685245 7.203746 6.999230 10.108699 38 H 4.578058 12.489770 9.224897 8.874720 11.476817 39 H 2.673830 14.627319 11.564027 11.055331 13.194985 40 H 2.675628 13.320198 11.360374 10.322327 11.135891 41 H 4.595037 10.901761 8.938419 7.911333 9.007752 42 H 10.880836 4.589659 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758117 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214448 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550283 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464816 10.376242 8.880165 43 H 3.312647 6.016620 7.648409 9.759188 9.028154 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.661531 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990364590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000046 -0.000025 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3226 1009. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000362 -0.000000035 -0.000000078 2 9 -0.000001374 0.000000840 0.000000596 3 9 0.000000131 -0.000000119 -0.000000102 4 8 -0.000000806 -0.000000089 -0.000000213 5 1 -0.000000953 0.000000194 0.000000036 6 7 -0.000001602 -0.000000595 -0.000000797 7 7 -0.000000986 -0.000000525 -0.000000649 8 7 -0.000000839 -0.000000527 -0.000000682 9 7 0.000000520 -0.000000034 0.000000105 10 7 0.000002608 0.000000208 0.000000592 11 6 -0.000001381 -0.000000502 -0.000000716 12 6 -0.000001473 -0.000000525 -0.000000712 13 6 -0.000000524 -0.000000482 -0.000000537 14 6 -0.000000538 -0.000000074 -0.000000205 15 6 -0.000000545 0.000000111 0.000000100 16 6 -0.000000938 0.000000407 0.000000239 17 6 -0.000000997 0.000000653 0.000000445 18 6 -0.000000661 0.000000546 0.000000478 19 6 -0.000000272 0.000000420 0.000000314 20 6 -0.000000219 0.000000123 0.000000131 21 6 -0.000000064 -0.000000109 -0.000000074 22 6 0.000000032 0.000000025 -0.000000049 23 6 0.000000061 0.000000005 0.000000027 24 6 0.000000442 0.000000043 0.000000098 25 6 0.000000965 0.000000052 0.000000196 26 6 0.000000991 0.000000083 0.000000191 27 6 0.000001414 0.000000116 0.000000306 28 6 0.000001812 0.000000135 0.000000383 29 6 0.000001758 0.000000135 0.000000408 30 6 0.000001344 0.000000071 0.000000286 31 6 0.000002219 0.000000208 0.000000585 32 1 -0.000001480 -0.000000564 -0.000000786 33 1 -0.000001463 -0.000000537 -0.000000747 34 1 -0.000001233 0.000000385 0.000000183 35 1 -0.000000686 0.000000822 0.000000688 36 1 0.000000268 -0.000000092 -0.000000032 37 1 0.000000022 0.000000022 0.000000028 38 1 0.000000698 0.000000039 0.000000138 39 1 0.000001439 0.000000108 0.000000342 40 1 0.000002073 0.000000165 0.000000483 41 1 0.000001318 0.000000096 0.000000286 42 1 -0.000000222 -0.000000547 -0.000000574 43 1 -0.000000498 -0.000000654 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000017 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= 2.55D-11 DEPred=-3.81D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00313 0.00507 0.00622 0.00932 Eigenvalues --- 0.01160 0.01479 0.01517 0.01696 0.01788 Eigenvalues --- 0.01800 0.01852 0.01888 0.02029 0.02064 Eigenvalues --- 0.02073 0.02098 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02175 0.02200 0.02204 0.02214 Eigenvalues --- 0.02302 0.02358 0.02409 0.02476 0.02507 Eigenvalues --- 0.02525 0.03750 0.04686 0.04928 0.05335 Eigenvalues --- 0.05506 0.06256 0.06654 0.07107 0.07322 Eigenvalues --- 0.07542 0.08458 0.09376 0.11426 0.12711 Eigenvalues --- 0.14751 0.15678 0.15847 0.15915 0.15950 Eigenvalues --- 0.15999 0.16006 0.16015 0.16026 0.16089 Eigenvalues --- 0.16198 0.16353 0.18634 0.21040 0.22017 Eigenvalues --- 0.22553 0.22894 0.23074 0.23573 0.23749 Eigenvalues --- 0.23913 0.24091 0.24213 0.24750 0.25023 Eigenvalues --- 0.25114 0.25285 0.25363 0.25808 0.26232 Eigenvalues --- 0.27441 0.28320 0.31660 0.33117 0.34248 Eigenvalues --- 0.34391 0.34716 0.34976 0.35228 0.35321 Eigenvalues --- 0.35353 0.35380 0.35445 0.35549 0.35803 Eigenvalues --- 0.35863 0.35962 0.36433 0.36680 0.39753 Eigenvalues --- 0.40190 0.40739 0.41299 0.41648 0.42388 Eigenvalues --- 0.42954 0.43600 0.44765 0.45561 0.45682 Eigenvalues --- 0.46543 0.46605 0.46729 0.47298 0.48512 Eigenvalues --- 0.48949 0.50072 0.51431 0.51757 0.52178 Eigenvalues --- 0.53436 0.54029 0.54234 0.55855 0.57367 Eigenvalues --- 0.59741 0.65647 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.27152554D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20651590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08068 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D5 -2.88437 -0.00000 0.00000 -0.00001 -0.00001 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00001 -0.00001 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D28 -0.00886 0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 -0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04216 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11155 D46 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93250 D48 1.21313 0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00001 0.00001 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08251 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06793 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 -0.00000 0.00000 -0.00001 -0.00001 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08474 0.00000 0.00000 0.00008 0.00008 -3.08465 D80 0.05717 0.00000 0.00000 0.00008 0.00008 0.05725 D81 0.06737 0.00000 0.00000 0.00008 0.00008 0.06746 D82 -3.07391 0.00000 0.00000 0.00008 0.00008 -3.07383 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.671378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190577 5.354111 7.722192 2 9 0 -0.344603 7.429157 1.436324 3 9 0 2.935301 10.161330 4.811836 4 8 0 2.705938 5.928596 5.037244 5 1 0 1.759592 5.737560 4.981062 6 7 0 5.192521 6.072604 1.650354 7 7 0 4.919224 8.139570 2.530225 8 7 0 4.746486 7.191453 3.479084 9 7 0 1.871238 7.726631 8.747200 10 7 0 -0.085096 9.145812 15.957069 11 6 0 5.184461 7.418007 1.456095 12 6 0 4.908875 5.969427 2.936406 13 6 0 4.399272 7.547548 4.832463 14 6 0 2.894541 7.320998 5.129489 15 6 0 2.003234 8.103141 4.109743 16 6 0 1.188530 7.401955 3.214814 17 6 0 0.434585 8.117104 2.295661 18 6 0 0.418790 9.513254 2.279164 19 6 0 1.253112 10.205504 3.141714 20 6 0 2.035547 9.495662 4.013510 21 6 0 2.541431 7.843365 6.467344 22 6 0 2.191605 7.121823 7.591967 23 6 0 1.765908 5.502191 9.344341 24 6 0 1.638460 6.848874 9.729039 25 6 0 1.271394 7.318900 11.074011 26 6 0 1.087374 6.426587 12.139296 27 6 0 0.738467 6.892053 13.397520 28 6 0 0.569009 8.267548 13.607000 29 6 0 0.752812 9.169304 12.548687 30 6 0 1.101115 8.693354 11.295428 31 6 0 0.208398 8.751760 14.903187 32 1 0 5.385845 7.880627 0.499135 33 1 0 4.813260 5.058824 3.509655 34 1 0 1.163267 6.319362 3.177496 35 1 0 -0.289904 10.011604 1.617391 36 1 0 2.551152 8.921212 6.593090 37 1 0 1.619559 4.619122 9.951749 38 1 0 1.218651 5.359185 12.000010 39 1 0 0.598167 6.196838 14.217754 40 1 0 0.621568 10.233129 12.713708 41 1 0 1.244470 9.382785 10.471175 42 1 0 4.654364 8.595573 4.973367 43 1 0 4.976502 6.932557 5.527001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088378 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801174 4.455817 4.580467 0.967069 0.000000 6 N 6.811396 5.704892 5.639831 4.204148 4.794880 7 N 6.493136 5.423024 3.637199 4.009013 4.664711 8 N 5.283225 5.490771 3.725157 2.861208 3.645721 9 N 2.604126 7.645087 4.748376 4.206355 4.260594 10 N 9.347132 14.624168 11.591819 11.721046 11.640094 11 C 7.244790 5.529111 4.883190 4.602831 5.194134 12 C 5.538187 5.655095 4.998429 3.044359 3.761963 13 C 4.247356 5.835421 2.995913 2.351664 3.204068 14 C 3.329613 4.913575 2.858330 1.408142 1.953821 15 C 4.543353 3.621294 2.365973 2.466312 2.532693 16 C 5.051161 2.348247 3.635360 2.791875 2.493182 17 C 6.337577 1.348654 4.094335 4.179101 3.824820 18 C 7.075610 2.374155 3.628671 5.068315 4.832584 19 C 6.737629 3.628933 2.370869 4.898539 4.858215 20 C 5.561547 4.071542 1.374771 3.771129 3.890455 21 C 2.809649 5.814803 2.875553 2.395535 2.693459 22 C 1.772503 6.664739 4.185788 2.866171 2.986577 23 C 1.683341 8.408578 6.604442 4.429058 4.369627 24 C 2.562535 8.546250 6.069023 4.898914 4.877804 25 C 3.992491 9.772851 7.075509 6.358727 6.313715 26 C 4.677399 10.844783 8.429401 7.301156 7.222669 27 C 6.056668 12.022135 9.446069 8.642534 8.556419 28 C 6.763768 12.233681 9.302723 9.136623 9.067808 29 C 6.318062 11.301197 8.099767 8.410627 8.370150 30 C 5.010538 10.044413 6.896097 7.027390 7.002966 31 C 8.187780 13.542951 10.547903 10.561477 10.485236 32 H 8.292501 5.824104 5.459503 5.620210 6.150619 33 H 4.971029 6.043239 5.590883 2.744237 3.456965 34 H 4.758292 2.556755 4.535625 2.447692 1.986693 35 H 8.069301 2.589365 4.541899 6.110762 5.812243 36 H 3.758869 6.099497 2.204161 3.376442 3.655248 37 H 2.416028 9.179689 7.672415 5.200701 5.096885 38 H 4.386843 10.877500 8.813474 7.142574 7.049923 39 H 6.740792 12.875263 10.471422 9.423185 9.320747 40 H 7.154149 11.660839 8.233960 9.044430 9.016599 41 H 4.968123 9.379252 5.957614 6.602645 6.610171 42 H 4.912572 6.233849 2.330851 3.303515 4.067924 43 H 3.882234 6.730113 3.886250 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008242 6.936246 6.025489 0.000000 10 N 15.555704 14.364396 13.522715 7.604179 0.000000 11 C 1.359379 1.320893 2.082218 8.014543 15.525198 12 C 1.320996 2.207852 1.346929 6.788250 14.302686 13 C 3.595903 2.433339 1.441873 4.663495 12.100448 14 C 4.352422 3.394933 2.484013 3.781470 11.377375 15 C 4.510346 3.316504 2.958773 4.654588 12.075074 16 C 4.499628 3.864041 3.573962 5.583798 12.923940 17 C 5.218654 4.490825 4.566159 6.621086 13.709937 18 C 5.917937 4.712106 5.055642 6.865647 13.692114 19 C 5.901183 4.252339 4.626228 6.160224 12.928536 20 C 5.221907 3.514927 3.597802 5.056113 12.135407 21 C 5.776440 4.608963 3.770538 2.379186 9.932265 22 C 6.738629 5.839259 4.842322 1.342755 8.902518 23 C 8.441829 7.958099 6.792547 2.305603 7.773697 24 C 8.859971 8.015749 6.988499 1.337404 6.858202 25 C 10.282694 9.326116 8.353168 2.437233 5.387200 26 C 11.269225 10.485782 9.432571 3.716298 4.831590 27 C 12.589916 11.710385 10.701833 4.858515 3.508415 28 C 13.005999 11.901079 11.008360 5.060242 2.592687 29 C 12.168575 10.899033 10.105396 4.217047 3.509944 30 C 10.799786 9.576712 8.754409 2.832156 4.831430 31 C 14.410307 13.253560 12.391083 6.458492 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446264 33 H 2.151416 3.234425 2.133893 6.573017 13.986975 34 H 4.316010 4.223663 3.700130 5.788198 13.147803 35 H 6.750836 5.610061 6.065012 7.792676 14.367251 36 H 6.286655 4.767137 4.184326 2.555288 9.730589 37 H 9.153787 8.852138 7.634786 3.342288 7.711073 38 H 11.109275 10.540475 9.402606 4.075714 5.629975 39 H 13.381445 12.611268 11.554949 5.821335 3.491206 40 H 12.672860 11.249718 10.561488 4.855656 3.492996 41 H 10.215248 8.837878 8.121293 2.471392 5.649684 42 H 4.206828 2.499406 2.052540 4.768927 11.975264 43 H 3.976754 3.231227 2.076993 4.543446 11.802736 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270153 1.550408 0.000000 15 C 4.198983 3.791069 2.563592 1.563987 0.000000 16 C 4.365869 3.996325 3.598173 2.565737 1.398679 17 C 4.873903 5.004233 4.741150 3.836111 2.398280 18 C 5.270590 5.757738 5.121286 4.365739 2.801767 19 C 5.105581 5.599207 4.452156 3.868580 2.433042 20 C 4.557706 4.674452 3.170651 2.590838 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432165 22 C 6.833289 5.512334 3.559480 2.568577 3.622755 23 C 8.808023 7.152495 5.610270 4.727245 5.849981 24 C 9.018849 7.590053 5.664511 4.791294 5.769119 25 C 10.383940 9.015152 6.985186 6.162139 7.046393 26 C 11.484764 9.975272 8.100310 7.294053 8.253687 27 C 12.753083 11.299489 9.337632 8.555290 9.451411 28 C 13.025690 11.746377 9.601136 8.841507 9.606348 29 C 12.072785 10.950252 8.687167 7.940260 8.597443 30 C 10.729058 9.580818 7.345789 6.566471 7.266102 31 C 14.400152 13.154457 10.974199 10.236583 10.960866 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379760 4.186194 34 H 4.510016 3.769637 3.836547 2.794792 2.180940 35 H 6.059821 6.716122 6.196501 5.451135 3.887484 36 H 5.965120 5.257683 2.898673 2.195615 2.671416 37 H 9.629040 7.864983 6.519936 5.672733 6.812828 38 H 11.451661 9.805053 8.141192 7.339031 8.390541 39 H 13.615626 12.079020 10.215503 9.441061 10.381719 40 H 12.469112 11.495904 9.143162 8.436071 8.970734 41 H 10.032724 9.047189 6.716840 5.958801 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550231 4.681525 4.983471 4.277766 3.001217 22 C 4.499345 5.668206 6.089966 5.494962 4.297071 23 C 6.443103 7.635055 8.235294 7.801070 6.666203 24 C 6.553126 7.636283 8.005444 7.403263 6.311135 25 C 7.860073 8.854197 9.104474 8.441217 7.427845 26 C 8.978193 10.009052 10.353584 9.760336 8.737656 27 C 10.205394 11.173377 11.427629 10.790058 9.824501 28 C 10.446559 11.313138 11.397114 10.665171 9.782333 29 C 9.509709 10.311786 10.280708 9.477085 8.637196 30 C 8.183623 9.042794 9.079141 8.294139 7.385335 31 C 11.806808 12.625517 12.648719 11.896934 11.066929 32 H 5.022100 5.272419 5.523188 5.428422 5.116998 33 H 4.326183 5.477194 6.377101 6.268840 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946851 4.857400 4.848447 3.904652 2.692596 37 H 7.301797 8.500336 9.179484 8.815810 7.695216 38 H 9.019617 10.119054 10.601457 10.097396 9.031164 39 H 11.084473 12.076857 12.391961 11.797331 10.820115 40 H 9.928041 10.632414 10.461312 9.592845 8.845148 41 H 7.522074 8.312454 8.234550 7.375496 6.506918 42 H 4.065616 5.020515 5.103033 4.185134 2.930817 43 H 4.462653 5.698571 6.162887 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527466 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556704 1.471262 0.000000 26 C 6.024332 4.730843 3.021041 2.508259 1.401755 27 C 7.223781 5.989060 4.406315 3.777513 2.421756 28 C 7.419236 6.334518 5.220156 4.265553 2.794515 29 C 6.476110 5.552600 4.974124 3.757550 2.422311 30 C 5.109538 4.168273 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624675 5.695425 4.224410 32 H 6.611475 7.815832 9.848785 10.014915 11.360997 33 H 4.654331 5.272031 6.597460 7.208631 8.652874 34 H 3.878792 4.603149 6.249874 6.590061 7.960259 35 H 6.019947 7.085497 9.179701 8.917414 9.955699 36 H 1.085200 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944400 38 H 6.207357 4.846068 2.715238 2.748222 2.168119 39 H 8.158197 6.877186 5.059280 4.653593 3.405199 40 H 6.958011 6.194956 5.919792 4.625528 3.406408 41 H 4.481360 3.781382 4.074391 2.669588 2.150292 42 H 2.694860 3.885124 6.084209 5.896020 7.091702 43 H 2.764667 3.472112 5.189022 5.367183 6.681797 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493375 13.745681 13.970245 12.973719 11.643856 33 H 9.498615 10.850554 11.413411 10.727878 9.359919 34 H 8.962763 10.244868 10.626530 9.803564 8.458163 35 H 11.200880 12.229496 12.146200 11.013171 9.865957 36 H 6.255094 7.328273 7.317862 6.226131 4.926105 37 H 2.887128 4.220886 5.270249 5.310319 4.321299 38 H 1.084427 2.129154 3.385710 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293277 9.444712 9.557057 8.540301 7.252833 43 H 7.687897 8.939108 9.300246 8.493919 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331065 0.000000 33 H 12.831800 4.165772 0.000000 34 H 12.013334 5.238448 3.875789 0.000000 35 H 13.354695 6.164875 7.358871 4.263599 0.000000 36 H 8.635678 6.801072 5.435323 4.512442 5.832506 37 H 6.602031 10.685234 7.203723 6.999252 10.108730 38 H 4.578059 12.489728 9.224833 8.874782 11.476912 39 H 2.673830 14.627287 11.563972 11.055390 13.195084 40 H 2.675627 13.320225 11.360383 10.322324 11.135893 41 H 4.595037 10.901791 8.938437 7.911316 9.007731 42 H 10.880824 4.589659 3.830965 4.538067 6.141132 43 H 10.675073 5.132819 2.758117 4.520724 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610475 2.214451 0.000000 39 H 8.328978 4.661676 2.450521 0.000000 40 H 6.550297 6.335730 4.961976 4.307476 0.000000 41 H 4.118254 4.806556 4.304342 4.960324 2.477912 42 H 2.674517 7.057371 8.464753 10.376192 8.880198 43 H 3.312644 6.016597 7.648320 9.759113 9.028177 41 42 43 41 H 0.000000 42 H 6.517129 0.000000 43 H 6.661572 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149023 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5985991563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000079 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000052 -0.000000075 2 9 -0.000001365 0.000000834 0.000000602 3 9 0.000000103 -0.000000139 -0.000000113 4 8 -0.000000910 -0.000000124 -0.000000179 5 1 -0.000000919 0.000000183 0.000000023 6 7 -0.000001676 -0.000000571 -0.000000815 7 7 -0.000000896 -0.000000505 -0.000000698 8 7 -0.000000964 -0.000000544 -0.000000652 9 7 0.000000458 -0.000000013 0.000000008 10 7 0.000002594 0.000000224 0.000000633 11 6 -0.000001386 -0.000000505 -0.000000728 12 6 -0.000001347 -0.000000540 -0.000000731 13 6 -0.000000569 -0.000000507 -0.000000492 14 6 -0.000000504 -0.000000003 -0.000000230 15 6 -0.000000494 0.000000030 0.000000145 16 6 -0.000000947 0.000000426 0.000000211 17 6 -0.000001020 0.000000597 0.000000408 18 6 -0.000000633 0.000000606 0.000000507 19 6 -0.000000255 0.000000385 0.000000360 20 6 -0.000000199 0.000000236 0.000000088 21 6 -0.000000035 -0.000000091 -0.000000134 22 6 0.000000054 -0.000000012 0.000000037 23 6 0.000000109 0.000000042 -0.000000059 24 6 0.000000524 -0.000000007 0.000000207 25 6 0.000000941 0.000000081 0.000000180 26 6 0.000000983 0.000000071 0.000000189 27 6 0.000001392 0.000000152 0.000000355 28 6 0.000001808 0.000000139 0.000000431 29 6 0.000001772 0.000000129 0.000000449 30 6 0.000001359 0.000000066 0.000000304 31 6 0.000002252 0.000000150 0.000000447 32 1 -0.000001495 -0.000000567 -0.000000777 33 1 -0.000001466 -0.000000520 -0.000000736 34 1 -0.000001243 0.000000383 0.000000206 35 1 -0.000000708 0.000000813 0.000000695 36 1 0.000000249 -0.000000075 -0.000000039 37 1 -0.000000024 0.000000013 0.000000003 38 1 0.000000676 0.000000041 0.000000162 39 1 0.000001433 0.000000111 0.000000320 40 1 0.000002087 0.000000152 0.000000474 41 1 0.000001321 0.000000100 0.000000294 42 1 -0.000000202 -0.000000543 -0.000000573 43 1 -0.000000486 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000732 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 0.000000018 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= -2.73D-11 DEPred=-6.67D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00321 0.00508 0.00636 0.00928 Eigenvalues --- 0.01154 0.01480 0.01522 0.01697 0.01788 Eigenvalues --- 0.01813 0.01837 0.01884 0.02038 0.02064 Eigenvalues --- 0.02077 0.02099 0.02128 0.02132 0.02171 Eigenvalues --- 0.02173 0.02178 0.02200 0.02205 0.02215 Eigenvalues --- 0.02304 0.02356 0.02409 0.02474 0.02507 Eigenvalues --- 0.02523 0.03770 0.04674 0.04938 0.05284 Eigenvalues --- 0.05507 0.06251 0.06657 0.07145 0.07311 Eigenvalues --- 0.07535 0.08458 0.09379 0.11453 0.12727 Eigenvalues --- 0.14814 0.15671 0.15854 0.15914 0.15947 Eigenvalues --- 0.16000 0.16006 0.16017 0.16024 0.16086 Eigenvalues --- 0.16186 0.16318 0.18650 0.21023 0.22019 Eigenvalues --- 0.22561 0.22926 0.23075 0.23546 0.23741 Eigenvalues --- 0.23917 0.24099 0.24211 0.24755 0.25008 Eigenvalues --- 0.25114 0.25288 0.25366 0.25809 0.26227 Eigenvalues --- 0.27446 0.28316 0.31695 0.33202 0.34274 Eigenvalues --- 0.34385 0.34703 0.34977 0.35228 0.35322 Eigenvalues --- 0.35354 0.35382 0.35445 0.35551 0.35804 Eigenvalues --- 0.35862 0.35976 0.36411 0.36602 0.39764 Eigenvalues --- 0.40213 0.40548 0.41262 0.41666 0.42388 Eigenvalues --- 0.42950 0.43619 0.44767 0.45567 0.45684 Eigenvalues --- 0.46530 0.46562 0.46723 0.47287 0.48458 Eigenvalues --- 0.48974 0.50147 0.51403 0.51723 0.52181 Eigenvalues --- 0.53467 0.53978 0.54231 0.55875 0.57417 Eigenvalues --- 0.59762 0.65800 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.78005677D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51817 0.48183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08465 -0.00000 -0.00004 0.00000 -0.00004 -3.08469 D80 0.05725 -0.00000 -0.00004 -0.00000 -0.00004 0.05721 D81 0.06746 -0.00000 -0.00004 -0.00000 -0.00004 0.06742 D82 -3.07383 -0.00000 -0.00004 -0.00000 -0.00004 -3.07386 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 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 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00217 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 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.421159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190595 5.354109 7.722196 2 9 0 -0.344615 7.429138 1.436343 3 9 0 2.935298 10.161329 4.811834 4 8 0 2.705954 5.928594 5.037247 5 1 0 1.759609 5.737553 4.981066 6 7 0 5.192520 6.072618 1.650343 7 7 0 4.919218 8.139581 2.530218 8 7 0 4.746489 7.191462 3.479077 9 7 0 1.871245 7.726629 8.747200 10 7 0 -0.085112 9.145820 15.957060 11 6 0 5.184453 7.418021 1.456086 12 6 0 4.908881 5.969437 2.936396 13 6 0 4.399280 7.547554 4.832458 14 6 0 2.894551 7.320997 5.129490 15 6 0 2.003235 8.103135 4.109748 16 6 0 1.188529 7.401945 3.214824 17 6 0 0.434575 8.117089 2.295676 18 6 0 0.418773 9.513239 2.279179 19 6 0 1.253097 10.205494 3.141723 20 6 0 2.035541 9.495656 4.013514 21 6 0 2.541442 7.843363 6.467346 22 6 0 2.191617 7.121821 7.591969 23 6 0 1.765920 5.502189 9.344343 24 6 0 1.638466 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087328 6.426585 12.139285 27 6 0 0.738417 6.892053 13.397507 28 6 0 0.569001 8.267552 13.606995 29 6 0 0.752851 9.169309 12.548692 30 6 0 1.101158 8.693358 11.295435 31 6 0 0.208386 8.751766 14.903181 32 1 0 5.385831 7.880642 0.499126 33 1 0 4.813273 5.058834 3.509646 34 1 0 1.163269 6.319352 3.177507 35 1 0 -0.289928 10.011586 1.617411 36 1 0 2.551161 8.921210 6.593091 37 1 0 1.619575 4.619120 9.951751 38 1 0 1.218569 5.359179 11.999993 39 1 0 0.598080 6.196836 14.217733 40 1 0 0.621640 10.233138 12.713719 41 1 0 1.244548 9.382790 10.471190 42 1 0 4.654368 8.595580 4.973362 43 1 0 4.976515 6.932565 5.526993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811402 5.704893 5.639826 4.204149 4.794879 7 N 6.493140 5.423028 3.637193 4.009014 4.664710 8 N 5.283230 5.490774 3.725153 2.861209 3.645720 9 N 2.604125 7.645075 4.748377 4.206355 4.260593 10 N 9.347133 14.624143 11.591817 11.721046 11.640091 11 C 7.244795 5.529115 4.883183 4.602832 5.194133 12 C 5.538193 5.655096 4.998425 3.044360 3.761962 13 C 4.247361 5.835423 2.995912 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824818 18 C 7.075603 2.374155 3.628671 5.068315 4.832581 19 C 6.737624 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986577 23 C 1.683341 8.408564 6.604443 4.429058 4.369624 24 C 2.562535 8.546235 6.069024 4.898914 4.877802 25 C 3.992491 9.772833 7.075509 6.358727 6.313713 26 C 4.677401 10.844747 8.429404 7.301157 7.222660 27 C 6.056670 12.022099 9.446070 8.642535 8.556412 28 C 6.763769 12.233659 9.302721 9.136623 9.067805 29 C 6.318063 11.301191 8.099762 8.410627 8.370153 30 C 5.010538 10.044411 6.896092 7.027390 7.002970 31 C 8.187782 13.542927 10.547900 10.561477 10.485234 32 H 8.292506 5.824109 5.459496 5.620212 6.150618 33 H 4.971037 6.043239 5.590880 2.744237 3.456964 34 H 4.758286 2.556755 4.535625 2.447693 1.986690 35 H 8.069293 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376442 3.655250 37 H 2.416027 9.179674 7.672415 5.200701 5.096882 38 H 4.386845 10.877452 8.813480 7.142575 7.049909 39 H 6.740794 12.875216 10.471425 9.423185 9.320735 40 H 7.154149 11.660844 8.233952 9.044429 9.016606 41 H 4.968123 9.379267 5.957606 6.602645 6.610181 42 H 4.912575 6.233853 2.330850 3.303515 4.067924 43 H 3.882241 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936248 6.025492 0.000000 10 N 15.555710 14.364398 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788254 14.302694 13 C 3.595904 2.433339 1.441873 4.663500 12.100454 14 C 4.352422 3.394933 2.484013 3.781470 11.377375 15 C 4.510344 3.316504 2.958773 4.654583 12.075065 16 C 4.499628 3.864044 3.573963 5.583790 12.923925 17 C 5.218655 4.490828 4.566161 6.621076 13.709916 18 C 5.917936 4.712108 5.055643 6.865636 13.692091 19 C 5.901181 4.252338 4.626228 6.160215 12.928518 20 C 5.221904 3.514925 3.597801 5.056108 12.135397 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839261 4.842324 1.342754 8.902517 23 C 8.441836 7.958104 6.792553 2.305603 7.773699 24 C 8.859977 8.015752 6.988505 1.337404 6.858202 25 C 10.282700 9.326119 8.353174 2.437233 5.387201 26 C 11.269241 10.485795 9.432587 3.716299 4.831590 27 C 12.589931 11.710397 10.701848 4.858516 3.508415 28 C 13.006006 11.901082 11.008365 5.060242 2.592687 29 C 12.168572 10.899026 10.105392 4.217045 3.509945 30 C 10.799783 9.576705 8.754404 2.832154 4.831430 31 C 14.410313 13.253562 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573023 13.986985 34 H 4.316013 4.223668 3.700133 5.788190 13.147789 35 H 6.750836 5.610065 6.065014 7.792663 14.367222 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153795 8.852143 7.634792 3.342288 7.711077 38 H 11.109299 10.540497 9.402632 4.075717 5.629975 39 H 13.381465 12.611285 11.554970 5.821336 3.491205 40 H 12.672851 11.249705 10.561477 4.855654 3.492996 41 H 10.215236 8.837862 8.121278 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975269 43 H 3.976755 3.231227 2.076993 4.543454 11.802749 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365871 3.996326 3.598175 2.565737 1.398679 17 C 4.873905 5.004233 4.741151 3.836111 2.398280 18 C 5.270591 5.757737 5.121287 4.365739 2.801767 19 C 5.105579 5.599205 4.452157 3.868580 2.433043 20 C 4.557702 4.674449 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833291 5.512338 3.559484 2.568578 3.622751 23 C 8.808029 7.152503 5.610276 4.727246 5.849976 24 C 9.018853 7.590060 5.664517 4.791295 5.769113 25 C 10.383944 9.015160 6.985192 6.162139 7.046386 26 C 11.484777 9.975290 8.100328 7.294056 8.253676 27 C 12.753094 11.299506 9.337647 8.555292 9.451400 28 C 13.025693 11.746385 9.601142 8.841507 9.606340 29 C 12.072780 10.950250 8.687162 7.940258 8.597439 30 C 10.729052 9.580815 7.345784 6.566468 7.266099 31 C 14.400155 13.154464 10.974205 10.236582 10.960858 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510020 3.769639 3.836549 2.794793 2.180940 35 H 6.059823 6.716122 6.196503 5.451135 3.887484 36 H 5.965117 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519942 5.672733 6.812823 38 H 11.451683 9.805080 8.141220 7.339036 8.390528 39 H 13.615643 12.079043 10.215525 9.441064 10.381705 40 H 12.469100 11.495896 9.143150 8.436067 8.970733 41 H 10.032710 9.047178 6.716823 5.958797 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681522 4.983468 4.277764 3.001216 22 C 4.499339 5.668199 6.089959 5.494957 4.297068 23 C 6.443093 7.635044 8.235282 7.801061 6.666199 24 C 6.553116 7.636270 8.005431 7.403253 6.311130 25 C 7.860061 8.854181 9.104457 8.441204 7.427838 26 C 8.978172 10.009023 10.353555 9.760315 8.737646 27 C 10.205372 11.173348 11.427599 10.790037 9.824490 28 C 10.446546 11.313119 11.397093 10.665155 9.782324 29 C 9.509704 10.311780 10.280700 9.477077 8.637190 30 C 8.183621 9.042792 9.079137 8.294134 7.385331 31 C 11.806794 12.625497 12.648697 11.896917 11.066919 32 H 5.022102 5.272422 5.523189 5.428420 5.116994 33 H 4.326183 5.477193 6.377100 6.268838 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692595 37 H 7.301787 8.500324 9.179471 8.815802 7.695212 38 H 9.019589 10.119016 10.601421 10.097371 9.031153 39 H 11.084446 12.076820 12.391924 11.797305 10.820102 40 H 9.928043 10.632417 10.461312 9.592842 8.845144 41 H 7.522083 8.312466 8.234559 7.375500 6.506918 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815833 9.848790 10.014919 11.360999 33 H 4.654332 5.272036 6.597470 7.208640 8.652884 34 H 3.878790 4.603144 6.249864 6.590052 7.960248 35 H 6.019943 7.085489 9.179687 8.917398 9.955679 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846071 2.715239 2.748223 2.168120 39 H 8.158199 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919793 4.625527 3.406408 41 H 4.481354 3.781380 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084214 5.896025 7.091707 43 H 2.764669 3.472118 5.189032 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493387 13.745691 13.970247 12.973712 11.643849 33 H 9.498636 10.850574 11.413421 10.727879 9.359918 34 H 8.962741 10.244847 10.626517 9.803561 8.458163 35 H 11.200844 12.229458 12.146175 11.013161 9.865951 36 H 6.255096 7.328274 7.317861 6.226127 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293296 9.444728 9.557062 8.540294 7.252824 43 H 7.687926 8.939134 9.300259 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013320 5.238452 3.875789 0.000000 35 H 13.354668 6.164878 7.358870 4.263599 0.000000 36 H 8.635676 6.801070 5.435323 4.512441 5.832503 37 H 6.602035 10.685239 7.203733 6.999242 10.108715 38 H 4.578058 12.489748 9.224863 8.874753 11.476866 39 H 2.673830 14.627302 11.563998 11.055363 13.195037 40 H 2.675627 13.320212 11.360378 10.322327 11.135893 41 H 4.595037 10.901777 8.938428 7.911326 9.007742 42 H 10.880829 4.589659 3.830965 4.538070 6.141135 43 H 10.675086 5.132820 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550290 6.335735 4.961976 4.307476 0.000000 41 H 4.118245 4.806559 4.304342 4.960324 2.477911 42 H 2.674516 7.057376 8.464783 10.376215 8.880181 43 H 3.312645 6.016607 7.648362 9.759148 9.028165 41 42 43 41 H 0.000000 42 H 6.517107 0.000000 43 H 6.661551 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149020 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988109268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3133 2978. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2890 541. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000369 -0.000000040 -0.000000069 2 9 -0.000001363 0.000000846 0.000000618 3 9 0.000000124 -0.000000115 -0.000000092 4 8 -0.000000863 -0.000000077 -0.000000199 5 1 -0.000000947 0.000000176 0.000000024 6 7 -0.000001674 -0.000000498 -0.000000766 7 7 -0.000000913 -0.000000462 -0.000000698 8 7 -0.000000955 -0.000000527 -0.000000584 9 7 0.000000478 -0.000000020 0.000000091 10 7 0.000002609 0.000000199 0.000000570 11 6 -0.000001370 -0.000000624 -0.000000749 12 6 -0.000001351 -0.000000574 -0.000000825 13 6 -0.000000529 -0.000000475 -0.000000523 14 6 -0.000000507 -0.000000125 -0.000000159 15 6 -0.000000519 0.000000130 0.000000081 16 6 -0.000000984 0.000000367 0.000000188 17 6 -0.000001011 0.000000604 0.000000432 18 6 -0.000000659 0.000000570 0.000000486 19 6 -0.000000267 0.000000439 0.000000319 20 6 -0.000000204 0.000000170 0.000000123 21 6 -0.000000047 -0.000000086 -0.000000052 22 6 0.000000058 -0.000000027 -0.000000028 23 6 0.000000077 0.000000017 -0.000000005 24 6 0.000000506 0.000000038 0.000000093 25 6 0.000000951 0.000000060 0.000000210 26 6 0.000001001 0.000000086 0.000000178 27 6 0.000001439 -0.000000016 0.000000288 28 6 0.000001826 0.000000110 0.000000339 29 6 0.000001782 0.000000206 0.000000298 30 6 0.000001347 0.000000062 0.000000277 31 6 0.000002177 0.000000269 0.000000750 32 1 -0.000001494 -0.000000558 -0.000000760 33 1 -0.000001466 -0.000000533 -0.000000732 34 1 -0.000001227 0.000000389 0.000000198 35 1 -0.000000682 0.000000823 0.000000690 36 1 0.000000254 -0.000000081 -0.000000051 37 1 -0.000000001 0.000000028 0.000000011 38 1 0.000000690 0.000000051 0.000000156 39 1 0.000001440 0.000000112 0.000000356 40 1 0.000002061 0.000000180 0.000000494 41 1 0.000001303 0.000000091 0.000000303 42 1 -0.000000220 -0.000000532 -0.000000572 43 1 -0.000000497 -0.000000654 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000731 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 0.000000025 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= -8.19D-12 DEPred=-4.42D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00045 0.00294 0.00507 0.00619 0.00930 Eigenvalues --- 0.01156 0.01483 0.01521 0.01695 0.01788 Eigenvalues --- 0.01811 0.01849 0.01902 0.02028 0.02064 Eigenvalues --- 0.02072 0.02104 0.02128 0.02133 0.02168 Eigenvalues --- 0.02173 0.02174 0.02200 0.02205 0.02214 Eigenvalues --- 0.02300 0.02358 0.02410 0.02477 0.02511 Eigenvalues --- 0.02524 0.03793 0.04690 0.04921 0.05352 Eigenvalues --- 0.05513 0.06254 0.06653 0.07074 0.07304 Eigenvalues --- 0.07534 0.08458 0.09389 0.11430 0.12709 Eigenvalues --- 0.14710 0.15692 0.15864 0.15912 0.15946 Eigenvalues --- 0.15999 0.16006 0.16019 0.16031 0.16082 Eigenvalues --- 0.16209 0.16361 0.18644 0.21099 0.22017 Eigenvalues --- 0.22560 0.22924 0.23073 0.23585 0.23747 Eigenvalues --- 0.23918 0.24106 0.24230 0.24776 0.25025 Eigenvalues --- 0.25114 0.25301 0.25369 0.25809 0.26229 Eigenvalues --- 0.27457 0.28333 0.31718 0.33183 0.34275 Eigenvalues --- 0.34400 0.34723 0.34977 0.35231 0.35322 Eigenvalues --- 0.35353 0.35381 0.35445 0.35552 0.35804 Eigenvalues --- 0.35864 0.35974 0.36434 0.36785 0.39810 Eigenvalues --- 0.40260 0.40742 0.41440 0.41688 0.42386 Eigenvalues --- 0.42984 0.43693 0.44799 0.45564 0.45678 Eigenvalues --- 0.46541 0.46566 0.46730 0.47311 0.48555 Eigenvalues --- 0.49015 0.50128 0.51427 0.51744 0.52205 Eigenvalues --- 0.53494 0.54020 0.54232 0.55958 0.57499 Eigenvalues --- 0.59769 0.65798 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.34609511D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36793 0.63207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 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0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 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2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 -0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 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-0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08469 0.00000 0.00002 -0.00000 0.00002 -3.08467 D80 0.05721 0.00000 0.00002 0.00000 0.00002 0.05724 D81 0.06742 0.00000 0.00003 0.00000 0.00003 0.06744 D82 -3.07386 0.00000 0.00002 0.00000 0.00003 -3.07384 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13431 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 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 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.784734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190584 5.354110 7.722194 2 9 0 -0.344609 7.429150 1.436334 3 9 0 2.935302 10.161329 4.811835 4 8 0 2.705945 5.928595 5.037246 5 1 0 1.759600 5.737557 4.981064 6 7 0 5.192519 6.072610 1.650348 7 7 0 4.919222 8.139574 2.530222 8 7 0 4.746488 7.191456 3.479080 9 7 0 1.871242 7.726630 8.747200 10 7 0 -0.085105 9.145816 15.957064 11 6 0 5.184457 7.418013 1.456090 12 6 0 4.908877 5.969431 2.936400 13 6 0 4.399276 7.547549 4.832461 14 6 0 2.894546 7.320997 5.129489 15 6 0 2.003236 8.103138 4.109746 16 6 0 1.188530 7.401951 3.214819 17 6 0 0.434581 8.117098 2.295669 18 6 0 0.418783 9.513248 2.279173 19 6 0 1.253106 10.205500 3.141720 20 6 0 2.035546 9.495659 4.013513 21 6 0 2.541438 7.843364 6.467345 22 6 0 2.191611 7.121822 7.591968 23 6 0 1.765913 5.502190 9.344341 24 6 0 1.638463 6.848874 9.729039 25 6 0 1.271394 7.318900 11.074010 26 6 0 1.087356 6.426586 12.139291 27 6 0 0.738447 6.892053 13.397515 28 6 0 0.569005 8.267550 13.606998 29 6 0 0.752826 9.169306 12.548688 30 6 0 1.101131 8.693356 11.295430 31 6 0 0.208391 8.751763 14.903184 32 1 0 5.385838 7.880634 0.499130 33 1 0 4.813265 5.058828 3.509649 34 1 0 1.163267 6.319358 3.177502 35 1 0 -0.289915 10.011597 1.617402 36 1 0 2.551158 8.921211 6.593090 37 1 0 1.619564 4.619122 9.951749 38 1 0 1.218620 5.359183 12.000003 39 1 0 0.598133 6.196837 14.217746 40 1 0 0.621594 10.233133 12.713712 41 1 0 1.244500 9.382787 10.471180 42 1 0 4.654367 8.595575 4.973365 43 1 0 4.976509 6.932559 5.526996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088373 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801174 4.455815 4.580467 0.967069 0.000000 6 N 6.811400 5.704892 5.639828 4.204149 4.794879 7 N 6.493138 5.423026 3.637195 4.009014 4.664710 8 N 5.283228 5.490772 3.725154 2.861208 3.645721 9 N 2.604125 7.645080 4.748377 4.206355 4.260594 10 N 9.347133 14.624155 11.591819 11.721046 11.640093 11 C 7.244792 5.529113 4.883186 4.602832 5.194133 12 C 5.538190 5.655095 4.998426 3.044360 3.761962 13 C 4.247358 5.835422 2.995913 2.351664 3.204068 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543351 3.621294 2.365973 2.466312 2.532692 16 C 5.051157 2.348247 3.635360 2.791875 2.493180 17 C 6.337572 1.348654 4.094335 4.179101 3.824818 18 C 7.075605 2.374155 3.628671 5.068315 4.832582 19 C 6.737625 3.628934 2.370869 4.898539 4.858214 20 C 5.561545 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814801 2.875553 2.395535 2.693460 22 C 1.772503 6.664735 4.185788 2.866171 2.986578 23 C 1.683341 8.408570 6.604443 4.429058 4.369626 24 C 2.562535 8.546242 6.069024 4.898914 4.877804 25 C 3.992491 9.772841 7.075509 6.358727 6.313714 26 C 4.677400 10.844766 8.429402 7.301156 7.222666 27 C 6.056669 12.022118 9.446070 8.642534 8.556416 28 C 6.763769 12.233669 9.302723 9.136623 9.067807 29 C 6.318063 11.301191 8.099766 8.410627 8.370151 30 C 5.010538 10.044409 6.896095 7.027389 7.002967 31 C 8.187781 13.542938 10.547902 10.561477 10.485235 32 H 8.292503 5.824106 5.459498 5.620211 6.150618 33 H 4.971033 6.043238 5.590881 2.744237 3.456964 34 H 4.758288 2.556755 4.535625 2.447693 1.986691 35 H 8.069296 2.589365 4.541899 6.110762 5.812241 36 H 3.758869 6.099496 2.204162 3.376442 3.655249 37 H 2.416028 9.179680 7.672415 5.200701 5.096883 38 H 4.386844 10.877480 8.813477 7.142574 7.049918 39 H 6.740793 12.875242 10.471424 9.423185 9.320743 40 H 7.154149 11.660837 8.233957 9.044429 9.016602 41 H 4.968123 9.379255 5.957611 6.602644 6.610175 42 H 4.912574 6.233851 2.330851 3.303515 4.067924 43 H 3.882237 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936247 6.025490 0.000000 10 N 15.555708 14.364397 13.522718 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525200 12 C 1.320996 2.207852 1.346929 6.788252 14.302691 13 C 3.595904 2.433340 1.441873 4.663498 12.100452 14 C 4.352422 3.394933 2.484013 3.781470 11.377375 15 C 4.510345 3.316504 2.958772 4.654585 12.075070 16 C 4.499627 3.864042 3.573962 5.583793 12.923932 17 C 5.218654 4.490827 4.566160 6.621081 13.709926 18 C 5.917936 4.712107 5.055643 6.865640 13.692101 19 C 5.901182 4.252338 4.626228 6.160219 12.928527 20 C 5.221905 3.514926 3.597801 5.056111 12.135402 21 C 5.776440 4.608963 3.770538 2.379186 9.932265 22 C 6.738631 5.839260 4.842323 1.342754 8.902518 23 C 8.441833 7.958101 6.792550 2.305603 7.773698 24 C 8.859974 8.015750 6.988502 1.337404 6.858202 25 C 10.282697 9.326118 8.353172 2.437233 5.387201 26 C 11.269232 10.485787 9.432578 3.716299 4.831590 27 C 12.589923 11.710390 10.701840 4.858515 3.508415 28 C 13.006003 11.901081 11.008363 5.060242 2.592687 29 C 12.168575 10.899030 10.105395 4.217046 3.509945 30 C 10.799786 9.576709 8.754408 2.832156 4.831430 31 C 14.410311 13.253562 12.391087 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446265 33 H 2.151416 3.234425 2.133893 6.573021 13.986981 34 H 4.316011 4.223666 3.700132 5.788193 13.147795 35 H 6.750836 5.610063 6.065013 7.792668 14.367235 36 H 6.286654 4.767136 4.184326 2.555288 9.730588 37 H 9.153791 8.852141 7.634789 3.342288 7.711074 38 H 11.109285 10.540484 9.402617 4.075715 5.629975 39 H 13.381454 12.611275 11.554958 5.821335 3.491206 40 H 12.672858 11.249714 10.561485 4.855656 3.492996 41 H 10.215244 8.837872 8.121288 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768929 11.975267 43 H 3.976755 3.231227 2.076993 4.543450 11.802744 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365869 3.996325 3.598174 2.565737 1.398679 17 C 4.873903 5.004232 4.741151 3.836111 2.398280 18 C 5.270590 5.757737 5.121287 4.365739 2.801767 19 C 5.105580 5.599205 4.452156 3.868580 2.433043 20 C 4.557703 4.674450 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833290 5.512336 3.559482 2.568577 3.622753 23 C 8.808026 7.152499 5.610273 4.727245 5.849978 24 C 9.018851 7.590057 5.664514 4.791294 5.769116 25 C 10.383942 9.015156 6.985189 6.162139 7.046389 26 C 11.484770 9.975280 8.100318 7.294054 8.253682 27 C 12.753088 11.299497 9.337639 8.555291 9.451406 28 C 13.025692 11.746382 9.601139 8.841507 9.606344 29 C 12.072783 10.950253 8.687166 7.940259 8.597441 30 C 10.729056 9.580818 7.345788 6.566470 7.266100 31 C 14.400154 13.154461 10.974202 10.236583 10.960862 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510018 3.769638 3.836548 2.794792 2.180940 35 H 6.059822 6.716122 6.196503 5.451135 3.887484 36 H 5.965118 5.257683 2.898673 2.195615 2.671416 37 H 9.629043 7.864988 6.519939 5.672733 6.812824 38 H 11.451670 9.805065 8.141203 7.339033 8.390535 39 H 13.615634 12.079031 10.215512 9.441062 10.381713 40 H 12.469108 11.495902 9.143159 8.436070 8.970733 41 H 10.032719 9.047186 6.716835 5.958800 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550230 4.681523 4.983469 4.277765 3.001216 22 C 4.499342 5.668202 6.089962 5.494959 4.297069 23 C 6.443097 7.635049 8.235287 7.801065 6.666200 24 C 6.553121 7.636276 8.005437 7.403257 6.311132 25 C 7.860067 8.854188 9.104464 8.441210 7.427842 26 C 8.978183 10.009038 10.353570 9.760326 8.737651 27 C 10.205384 11.173363 11.427615 10.790048 9.824496 28 C 10.446552 11.313128 11.397103 10.665163 9.782328 29 C 9.509705 10.311781 10.280702 9.477079 8.637193 30 C 8.183620 9.042790 9.079136 8.294135 7.385333 31 C 11.806801 12.625506 12.648707 11.896925 11.066925 32 H 5.022101 5.272420 5.523189 5.428421 5.116996 33 H 4.326182 5.477193 6.377100 6.268839 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946850 4.857399 4.848445 3.904651 2.692595 37 H 7.301791 8.500328 9.179476 8.815805 7.695213 38 H 9.019605 10.119038 10.601441 10.097385 9.031159 39 H 11.084460 12.076840 12.391944 11.797319 10.820109 40 H 9.928039 10.632412 10.461308 9.592841 8.845145 41 H 7.522076 8.312456 8.234550 7.375495 6.506917 42 H 4.065618 5.020517 5.103036 4.185136 2.930818 43 H 4.462654 5.698572 6.162887 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730843 3.021042 2.508259 1.401755 27 C 7.223781 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265554 2.794515 29 C 6.476109 5.552600 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611474 7.815832 9.848787 10.014917 11.360998 33 H 4.654332 5.272034 6.597466 7.208636 8.652880 34 H 3.878791 4.603146 6.249868 6.590056 7.960253 35 H 6.019945 7.085492 9.179692 8.917405 9.955688 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958009 6.194955 5.919792 4.625527 3.406408 41 H 4.481358 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885125 6.084212 5.896022 7.091705 43 H 2.764669 3.472115 5.189027 5.367189 6.681803 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493380 13.745685 13.970246 12.973716 11.643853 33 H 9.498625 10.850564 11.413417 10.727880 9.359920 34 H 8.962753 10.244858 10.626523 9.803561 8.458161 35 H 11.200862 12.229478 12.146186 11.013163 9.865951 36 H 6.255095 7.328274 7.317862 6.226130 4.926103 37 H 2.887129 4.220887 5.270251 5.310320 4.321300 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293285 9.444719 9.557060 8.540299 7.252831 43 H 7.687910 8.939120 9.300253 8.493920 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013326 5.238450 3.875789 0.000000 35 H 13.354680 6.164877 7.358870 4.263599 0.000000 36 H 8.635678 6.801070 5.435323 4.512441 5.832504 37 H 6.602033 10.685237 7.203729 6.999245 10.108720 38 H 4.578059 12.489736 9.224847 8.874770 11.476891 39 H 2.673830 14.627293 11.563984 11.055378 13.195062 40 H 2.675627 13.320220 11.360383 10.322323 11.135888 41 H 4.595037 10.901786 8.938435 7.911318 9.007731 42 H 10.880827 4.589659 3.830965 4.538069 6.141134 43 H 10.675080 5.132820 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661677 2.450520 0.000000 40 H 6.550295 6.335732 4.961976 4.307476 0.000000 41 H 4.118251 4.806557 4.304342 4.960324 2.477912 42 H 2.674517 7.057373 8.464765 10.376201 8.880193 43 H 3.312645 6.016603 7.648337 9.759128 9.028175 41 42 43 41 H 0.000000 42 H 6.517122 0.000000 43 H 6.661566 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149022 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987413083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000360 -0.000000046 -0.000000080 2 9 -0.000001378 0.000000840 0.000000604 3 9 0.000000154 -0.000000096 -0.000000075 4 8 -0.000000853 -0.000000042 -0.000000190 5 1 -0.000000950 0.000000168 0.000000029 6 7 -0.000001649 -0.000000569 -0.000000843 7 7 -0.000000944 -0.000000581 -0.000000610 8 7 -0.000000918 -0.000000494 -0.000000671 9 7 0.000000500 0.000000020 0.000000080 10 7 0.000002598 0.000000214 0.000000606 11 6 -0.000001374 -0.000000518 -0.000000744 12 6 -0.000001403 -0.000000489 -0.000000670 13 6 -0.000000512 -0.000000494 -0.000000577 14 6 -0.000000489 -0.000000091 -0.000000235 15 6 -0.000000572 0.000000113 0.000000056 16 6 -0.000000925 0.000000402 0.000000257 17 6 -0.000000981 0.000000637 0.000000453 18 6 -0.000000639 0.000000626 0.000000514 19 6 -0.000000295 0.000000348 0.000000287 20 6 -0.000000254 0.000000115 0.000000094 21 6 -0.000000042 -0.000000076 -0.000000106 22 6 0.000000027 -0.000000044 0.000000005 23 6 0.000000078 -0.000000006 0.000000016 24 6 0.000000477 0.000000013 0.000000086 25 6 0.000000956 0.000000071 0.000000203 26 6 0.000000978 0.000000067 0.000000229 27 6 0.000001393 0.000000149 0.000000332 28 6 0.000001799 0.000000136 0.000000440 29 6 0.000001771 0.000000114 0.000000436 30 6 0.000001354 0.000000103 0.000000299 31 6 0.000002256 0.000000165 0.000000476 32 1 -0.000001489 -0.000000562 -0.000000783 33 1 -0.000001461 -0.000000544 -0.000000746 34 1 -0.000001230 0.000000403 0.000000191 35 1 -0.000000680 0.000000815 0.000000700 36 1 0.000000257 -0.000000078 -0.000000038 37 1 0.000000001 0.000000018 0.000000023 38 1 0.000000681 0.000000028 0.000000140 39 1 0.000001431 0.000000111 0.000000318 40 1 0.000002086 0.000000164 0.000000476 41 1 0.000001326 0.000000094 0.000000294 42 1 -0.000000225 -0.000000557 -0.000000566 43 1 -0.000000499 -0.000000649 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= 2.55D-11 DEPred=-5.78D-12 R=-4.40D+00 Trust test=-4.40D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00041 0.00316 0.00507 0.00639 0.00916 Eigenvalues --- 0.01146 0.01483 0.01520 0.01697 0.01787 Eigenvalues --- 0.01796 0.01834 0.01882 0.02036 0.02064 Eigenvalues --- 0.02078 0.02096 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02179 0.02200 0.02205 0.02216 Eigenvalues --- 0.02307 0.02358 0.02411 0.02473 0.02508 Eigenvalues --- 0.02519 0.03807 0.04661 0.04939 0.05292 Eigenvalues --- 0.05503 0.06252 0.06654 0.07151 0.07299 Eigenvalues --- 0.07538 0.08457 0.09372 0.11510 0.12721 Eigenvalues --- 0.14830 0.15661 0.15834 0.15916 0.15948 Eigenvalues --- 0.15999 0.16006 0.16019 0.16025 0.16085 Eigenvalues --- 0.16181 0.16327 0.18658 0.20919 0.22018 Eigenvalues --- 0.22567 0.22908 0.23076 0.23541 0.23746 Eigenvalues --- 0.23913 0.24113 0.24223 0.24746 0.25002 Eigenvalues --- 0.25111 0.25307 0.25361 0.25810 0.26226 Eigenvalues --- 0.27434 0.28356 0.31727 0.33276 0.34255 Eigenvalues --- 0.34385 0.34703 0.34976 0.35229 0.35321 Eigenvalues --- 0.35353 0.35381 0.35445 0.35553 0.35805 Eigenvalues --- 0.35860 0.35993 0.36407 0.36599 0.39765 Eigenvalues --- 0.40156 0.40534 0.41287 0.41673 0.42389 Eigenvalues --- 0.42964 0.43688 0.44762 0.45567 0.45704 Eigenvalues --- 0.46505 0.46554 0.46729 0.47277 0.48472 Eigenvalues --- 0.49003 0.50299 0.51354 0.51694 0.52180 Eigenvalues --- 0.53448 0.53970 0.54239 0.55931 0.57457 Eigenvalues --- 0.59765 0.65877 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.21217068D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60720 0.39280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 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-0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.555524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354109 7.722195 2 9 0 -0.344611 7.429145 1.436337 3 9 0 2.935300 10.161329 4.811835 4 8 0 2.705949 5.928594 5.037246 5 1 0 1.759603 5.737555 4.981065 6 7 0 5.192519 6.072613 1.650346 7 7 0 4.919221 8.139577 2.530220 8 7 0 4.746488 7.191459 3.479079 9 7 0 1.871243 7.726630 8.747200 10 7 0 -0.085107 9.145817 15.957063 11 6 0 5.184456 7.418016 1.456089 12 6 0 4.908878 5.969433 2.936399 13 6 0 4.399278 7.547551 4.832460 14 6 0 2.894548 7.320997 5.129490 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188530 7.401948 3.214821 17 6 0 0.434579 8.117095 2.295671 18 6 0 0.418779 9.513245 2.279175 19 6 0 1.253102 10.205498 3.141721 20 6 0 2.035544 9.495658 4.013513 21 6 0 2.541439 7.843364 6.467345 22 6 0 2.191613 7.121822 7.591968 23 6 0 1.765915 5.502190 9.344342 24 6 0 1.638464 6.848873 9.729039 25 6 0 1.271394 7.318900 11.074010 26 6 0 1.087345 6.426586 12.139289 27 6 0 0.738435 6.892053 13.397512 28 6 0 0.569003 8.267551 13.606997 29 6 0 0.752836 9.169307 12.548689 30 6 0 1.101142 8.693356 11.295432 31 6 0 0.208389 8.751764 14.903183 32 1 0 5.385835 7.880638 0.499128 33 1 0 4.813267 5.058830 3.509648 34 1 0 1.163268 6.319355 3.177503 35 1 0 -0.289920 10.011592 1.617406 36 1 0 2.551159 8.921211 6.593090 37 1 0 1.619568 4.619121 9.951750 38 1 0 1.218600 5.359181 11.999999 39 1 0 0.598113 6.196837 14.217741 40 1 0 0.621612 10.233135 12.713715 41 1 0 1.244519 9.382788 10.471184 42 1 0 4.654367 8.595576 4.973364 43 1 0 4.976511 6.932561 5.526995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088372 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801173 4.455815 4.580467 0.967069 0.000000 6 N 6.811401 5.704892 5.639827 4.204149 4.794879 7 N 6.493139 5.423027 3.637195 4.009014 4.664711 8 N 5.283229 5.490773 3.725154 2.861208 3.645721 9 N 2.604125 7.645078 4.748377 4.206355 4.260593 10 N 9.347133 14.624151 11.591818 11.721046 11.640092 11 C 7.244794 5.529113 4.883185 4.602832 5.194133 12 C 5.538192 5.655095 4.998426 3.044360 3.761962 13 C 4.247359 5.835422 2.995912 2.351664 3.204068 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532692 16 C 5.051157 2.348247 3.635360 2.791875 2.493180 17 C 6.337571 1.348654 4.094335 4.179101 3.824818 18 C 7.075604 2.374155 3.628671 5.068315 4.832582 19 C 6.737625 3.628934 2.370869 4.898539 4.858214 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814801 2.875553 2.395535 2.693460 22 C 1.772503 6.664734 4.185788 2.866171 2.986577 23 C 1.683341 8.408568 6.604443 4.429058 4.369625 24 C 2.562535 8.546239 6.069024 4.898914 4.877803 25 C 3.992491 9.772838 7.075509 6.358727 6.313714 26 C 4.677400 10.844759 8.429403 7.301156 7.222663 27 C 6.056669 12.022111 9.446070 8.642534 8.556415 28 C 6.763769 12.233665 9.302722 9.136623 9.067806 29 C 6.318063 11.301191 8.099764 8.410627 8.370152 30 C 5.010538 10.044410 6.896094 7.027389 7.002968 31 C 8.187781 13.542934 10.547901 10.561477 10.485235 32 H 8.292505 5.824107 5.459497 5.620212 6.150619 33 H 4.971035 6.043238 5.590881 2.744237 3.456964 34 H 4.758288 2.556755 4.535625 2.447693 1.986690 35 H 8.069295 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099496 2.204162 3.376442 3.655249 37 H 2.416028 9.179678 7.672415 5.200701 5.096883 38 H 4.386844 10.877469 8.813478 7.142574 7.049915 39 H 6.740793 12.875232 10.471424 9.423185 9.320740 40 H 7.154149 11.660840 8.233955 9.044429 9.016603 41 H 4.968123 9.379260 5.957609 6.602645 6.610178 42 H 4.912574 6.233852 2.330851 3.303515 4.067924 43 H 3.882239 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936247 6.025491 0.000000 10 N 15.555709 14.364398 13.522719 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525200 12 C 1.320996 2.207852 1.346929 6.788253 14.302692 13 C 3.595904 2.433339 1.441873 4.663498 12.100453 14 C 4.352422 3.394933 2.484013 3.781470 11.377375 15 C 4.510344 3.316504 2.958772 4.654584 12.075068 16 C 4.499627 3.864043 3.573963 5.583792 12.923930 17 C 5.218654 4.490827 4.566160 6.621079 13.709922 18 C 5.917936 4.712108 5.055643 6.865638 13.692097 19 C 5.901181 4.252339 4.626228 6.160218 12.928523 20 C 5.221904 3.514925 3.597801 5.056110 12.135400 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839260 4.842324 1.342754 8.902518 23 C 8.441834 7.958102 6.792551 2.305603 7.773699 24 C 8.859976 8.015751 6.988504 1.337404 6.858202 25 C 10.282699 9.326118 8.353173 2.437233 5.387201 26 C 11.269236 10.485790 9.432582 3.716299 4.831590 27 C 12.589926 11.710393 10.701843 4.858515 3.508415 28 C 13.006004 11.901081 11.008364 5.060242 2.592687 29 C 12.168574 10.899029 10.105394 4.217046 3.509945 30 C 10.799785 9.576707 8.754406 2.832155 4.831430 31 C 14.410312 13.253562 12.391087 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573022 13.986983 34 H 4.316011 4.223667 3.700132 5.788192 13.147793 35 H 6.750836 5.610064 6.065014 7.792666 14.367230 36 H 6.286654 4.767135 4.184326 2.555288 9.730587 37 H 9.153793 8.852142 7.634790 3.342288 7.711075 38 H 11.109291 10.540489 9.402623 4.075716 5.629975 39 H 13.381458 12.611279 11.554963 5.821335 3.491206 40 H 12.672855 11.249710 10.561482 4.855655 3.492996 41 H 10.215241 8.837868 8.121284 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768929 11.975268 43 H 3.976755 3.231227 2.076993 4.543452 11.802746 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365870 3.996325 3.598174 2.565737 1.398679 17 C 4.873904 5.004232 4.741151 3.836111 2.398280 18 C 5.270590 5.757737 5.121287 4.365739 2.801767 19 C 5.105580 5.599205 4.452157 3.868580 2.433043 20 C 4.557703 4.674450 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833290 5.512337 3.559483 2.568578 3.622752 23 C 8.808027 7.152501 5.610274 4.727246 5.849977 24 C 9.018852 7.590058 5.664515 4.791295 5.769115 25 C 10.383943 9.015158 6.985190 6.162139 7.046388 26 C 11.484773 9.975284 8.100322 7.294055 8.253680 27 C 12.753090 11.299500 9.337642 8.555291 9.451403 28 C 13.025693 11.746383 9.601140 8.841507 9.606342 29 C 12.072782 10.950252 8.687165 7.940259 8.597440 30 C 10.729055 9.580817 7.345786 6.566469 7.266100 31 C 14.400155 13.154463 10.974203 10.236583 10.960860 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510019 3.769638 3.836548 2.794793 2.180940 35 H 6.059822 6.716122 6.196503 5.451135 3.887484 36 H 5.965118 5.257682 2.898673 2.195615 2.671416 37 H 9.629044 7.864990 6.519940 5.672733 6.812824 38 H 11.451675 9.805071 8.141210 7.339035 8.390532 39 H 13.615638 12.079036 10.215517 9.441063 10.381710 40 H 12.469105 11.495900 9.143156 8.436069 8.970733 41 H 10.032715 9.047183 6.716830 5.958798 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681523 4.983469 4.277764 3.001216 22 C 4.499341 5.668201 6.089961 5.494958 4.297068 23 C 6.443096 7.635047 8.235285 7.801063 6.666200 24 C 6.553119 7.636274 8.005434 7.403256 6.311131 25 C 7.860064 8.854185 9.104462 8.441208 7.427840 26 C 8.978179 10.009032 10.353564 9.760322 8.737649 27 C 10.205379 11.173357 11.427609 10.790044 9.824494 28 C 10.446550 11.313124 11.397099 10.665160 9.782327 29 C 9.509705 10.311780 10.280701 9.477078 8.637191 30 C 8.183620 9.042791 9.079137 8.294134 7.385332 31 C 11.806798 12.625502 12.648703 11.896922 11.066923 32 H 5.022101 5.272421 5.523189 5.428421 5.116995 33 H 4.326182 5.477192 6.377100 6.268839 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946850 4.857399 4.848445 3.904651 2.692595 37 H 7.301790 8.500327 9.179474 8.815804 7.695213 38 H 9.019599 10.119029 10.601433 10.097379 9.031157 39 H 11.084455 12.076832 12.391936 11.797313 10.820106 40 H 9.928041 10.632414 10.461310 9.592841 8.845144 41 H 7.522079 8.312460 8.234554 7.375497 6.506917 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695426 4.224411 32 H 6.611474 7.815832 9.848788 10.014918 11.360999 33 H 4.654332 5.272035 6.597468 7.208638 8.652881 34 H 3.878791 4.603145 6.249867 6.590054 7.960251 35 H 6.019944 7.085491 9.179690 8.917402 9.955685 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885126 6.084213 5.896023 7.091706 43 H 2.764669 3.472117 5.189029 5.367191 6.681805 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429897 2.452428 3.717026 32 H 12.493383 13.745687 13.970246 12.973715 11.643851 33 H 9.498629 10.850568 11.413419 10.727880 9.359920 34 H 8.962748 10.244854 10.626521 9.803561 8.458162 35 H 11.200855 12.229470 12.146181 11.013162 9.865951 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887129 4.220887 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293289 9.444723 9.557061 8.540297 7.252828 43 H 7.687916 8.939125 9.300255 8.493919 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013324 5.238451 3.875788 0.000000 35 H 13.354675 6.164877 7.358869 4.263599 0.000000 36 H 8.635677 6.801070 5.435323 4.512441 5.832504 37 H 6.602034 10.685238 7.203731 6.999244 10.108718 38 H 4.578059 12.489741 9.224853 8.874764 11.476882 39 H 2.673830 14.627297 11.563990 11.055372 13.195053 40 H 2.675628 13.320217 11.360381 10.322325 11.135890 41 H 4.595037 10.901782 8.938432 7.911321 9.007735 42 H 10.880828 4.589659 3.830965 4.538069 6.141135 43 H 10.675082 5.132820 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477912 42 H 2.674516 7.057374 8.464772 10.376207 8.880188 43 H 3.312645 6.016605 7.648347 9.759136 9.028171 41 42 43 41 H 0.000000 42 H 6.517116 0.000000 43 H 6.661560 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149021 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987541134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1959. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 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 -0.000000336 -0.000000088 -0.000000197 2 9 -0.000001375 0.000000852 0.000000617 3 9 0.000000174 -0.000000099 -0.000000068 4 8 -0.000000831 -0.000000030 -0.000000187 5 1 -0.000000981 0.000000161 0.000000037 6 7 -0.000001632 -0.000000646 -0.000000922 7 7 -0.000000959 -0.000000694 -0.000000512 8 7 -0.000000918 -0.000000441 -0.000000767 9 7 0.000000456 0.000000138 0.000000130 10 7 0.000002599 0.000000212 0.000000603 11 6 -0.000001377 -0.000000407 -0.000000740 12 6 -0.000001429 -0.000000416 -0.000000515 13 6 -0.000000493 -0.000000517 -0.000000647 14 6 -0.000000417 -0.000000099 -0.000000386 15 6 -0.000000665 0.000000222 -0.000000014 16 6 -0.000000917 0.000000400 0.000000282 17 6 -0.000000924 0.000000740 0.000000476 18 6 -0.000000492 0.000000913 0.000000656 19 6 -0.000000330 -0.000000354 0.000000266 20 6 -0.000000396 0.000000348 -0.000000032 21 6 0.000000007 -0.000000034 -0.000000233 22 6 0.000000008 -0.000000135 0.000000096 23 6 0.000000044 0.000000000 0.000000127 24 6 0.000000510 -0.000000068 0.000000136 25 6 0.000000945 0.000000086 0.000000208 26 6 0.000000981 0.000000061 0.000000242 27 6 0.000001406 0.000000129 0.000000338 28 6 0.000001802 0.000000126 0.000000431 29 6 0.000001766 0.000000133 0.000000420 30 6 0.000001348 0.000000100 0.000000287 31 6 0.000002244 0.000000182 0.000000512 32 1 -0.000001484 -0.000000568 -0.000000803 33 1 -0.000001459 -0.000000557 -0.000000758 34 1 -0.000001230 0.000000400 0.000000194 35 1 -0.000000670 0.000000775 0.000000721 36 1 0.000000251 -0.000000005 -0.000000017 37 1 -0.000000009 -0.000000007 0.000000032 38 1 0.000000695 0.000000026 0.000000141 39 1 0.000001445 0.000000112 0.000000326 40 1 0.000002069 0.000000169 0.000000477 41 1 0.000001311 0.000000096 0.000000286 42 1 -0.000000231 -0.000000561 -0.000000552 43 1 -0.000000505 -0.000000652 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000059 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= -1.36D-11 DEPred=-1.56D-12 R= 8.77D+00 Trust test= 8.77D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00043 0.00308 0.00508 0.00621 0.00922 Eigenvalues --- 0.01152 0.01487 0.01526 0.01696 0.01789 Eigenvalues --- 0.01817 0.01865 0.01898 0.02031 0.02064 Eigenvalues --- 0.02073 0.02101 0.02128 0.02133 0.02170 Eigenvalues --- 0.02173 0.02176 0.02200 0.02207 0.02217 Eigenvalues --- 0.02302 0.02357 0.02410 0.02475 0.02510 Eigenvalues --- 0.02523 0.03828 0.04690 0.04925 0.05364 Eigenvalues --- 0.05505 0.06266 0.06648 0.07109 0.07299 Eigenvalues --- 0.07525 0.08458 0.09359 0.11236 0.12713 Eigenvalues --- 0.14731 0.15698 0.15844 0.15918 0.15960 Eigenvalues --- 0.16000 0.16006 0.16021 0.16027 0.16090 Eigenvalues --- 0.16180 0.16359 0.18704 0.21214 0.22018 Eigenvalues --- 0.22570 0.22877 0.23062 0.23628 0.23755 Eigenvalues --- 0.23908 0.24120 0.24190 0.24783 0.25025 Eigenvalues --- 0.25112 0.25328 0.25376 0.25810 0.26223 Eigenvalues --- 0.27438 0.28370 0.31660 0.33162 0.34219 Eigenvalues --- 0.34390 0.34700 0.34976 0.35225 0.35322 Eigenvalues --- 0.35354 0.35384 0.35445 0.35554 0.35804 Eigenvalues --- 0.35863 0.35988 0.36427 0.36776 0.39774 Eigenvalues --- 0.40213 0.40760 0.41376 0.41673 0.42390 Eigenvalues --- 0.43038 0.43675 0.44907 0.45577 0.45675 Eigenvalues --- 0.46545 0.46656 0.46836 0.47299 0.48405 Eigenvalues --- 0.49083 0.50343 0.51466 0.51696 0.52176 Eigenvalues --- 0.53313 0.54168 0.54232 0.55888 0.57411 Eigenvalues --- 0.59766 0.65730 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.30809763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54341 0.45659 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 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 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-0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.772048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354109 7.722195 2 9 0 -0.344613 7.429148 1.436339 3 9 0 2.935303 10.161329 4.811834 4 8 0 2.705949 5.928594 5.037246 5 1 0 1.759603 5.737556 4.981065 6 7 0 5.192518 6.072613 1.650344 7 7 0 4.919221 8.139576 2.530220 8 7 0 4.746489 7.191458 3.479078 9 7 0 1.871244 7.726629 8.747200 10 7 0 -0.085109 9.145818 15.957062 11 6 0 5.184455 7.418016 1.456088 12 6 0 4.908878 5.969433 2.936397 13 6 0 4.399279 7.547550 4.832459 14 6 0 2.894549 7.320997 5.129489 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188529 7.401950 3.214822 17 6 0 0.434578 8.117096 2.295673 18 6 0 0.418780 9.513247 2.279177 19 6 0 1.253104 10.205498 3.141722 20 6 0 2.035546 9.495658 4.013514 21 6 0 2.541441 7.843363 6.467345 22 6 0 2.191614 7.121821 7.591969 23 6 0 1.765914 5.502189 9.344342 24 6 0 1.638464 6.848873 9.729039 25 6 0 1.271394 7.318900 11.074010 26 6 0 1.087350 6.426586 12.139290 27 6 0 0.738439 6.892054 13.397513 28 6 0 0.569002 8.267551 13.606996 29 6 0 0.752830 9.169307 12.548688 30 6 0 1.101137 8.693356 11.295430 31 6 0 0.208388 8.751765 14.903182 32 1 0 5.385835 7.880638 0.499128 33 1 0 4.813266 5.058829 3.509645 34 1 0 1.163267 6.319356 3.177504 35 1 0 -0.289920 10.011595 1.617408 36 1 0 2.551161 8.921210 6.593091 37 1 0 1.619566 4.619121 9.951750 38 1 0 1.218608 5.359182 12.000002 39 1 0 0.598120 6.196838 14.217743 40 1 0 0.621603 10.233134 12.713712 41 1 0 1.244511 9.382787 10.471181 42 1 0 4.654369 8.595575 4.973364 43 1 0 4.976512 6.932559 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088371 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455815 4.580467 0.967069 0.000000 6 N 6.811402 5.704893 5.639826 4.204149 4.794880 7 N 6.493140 5.423028 3.637193 4.009014 4.664711 8 N 5.283230 5.490773 3.725153 2.861209 3.645721 9 N 2.604126 7.645077 4.748377 4.206355 4.260592 10 N 9.347133 14.624147 11.591818 11.721046 11.640091 11 C 7.244795 5.529115 4.883183 4.602832 5.194134 12 C 5.538193 5.655095 4.998425 3.044360 3.761963 13 C 4.247360 5.835423 2.995912 2.351663 3.204068 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543351 3.621294 2.365973 2.466312 2.532692 16 C 5.051156 2.348247 3.635360 2.791875 2.493180 17 C 6.337571 1.348654 4.094335 4.179101 3.824819 18 C 7.075604 2.374155 3.628671 5.068315 4.832582 19 C 6.737624 3.628933 2.370869 4.898538 4.858213 20 C 5.561545 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814800 2.875554 2.395535 2.693459 22 C 1.772503 6.664733 4.185789 2.866172 2.986577 23 C 1.683341 8.408567 6.604444 4.429059 4.369625 24 C 2.562535 8.546238 6.069025 4.898914 4.877802 25 C 3.992491 9.772836 7.075510 6.358728 6.313713 26 C 4.677400 10.844759 8.429403 7.301157 7.222664 27 C 6.056670 12.022111 9.446070 8.642535 8.556414 28 C 6.763769 12.233663 9.302723 9.136623 9.067805 29 C 6.318063 11.301187 8.099765 8.410627 8.370150 30 C 5.010538 10.044406 6.896095 7.027390 7.002966 31 C 8.187781 13.542931 10.547902 10.561477 10.485234 32 H 8.292506 5.824109 5.459496 5.620212 6.150620 33 H 4.971037 6.043238 5.590881 2.744238 3.456965 34 H 4.758287 2.556755 4.535625 2.447693 1.986691 35 H 8.069294 2.589365 4.541899 6.110762 5.812241 36 H 3.758869 6.099495 2.204163 3.376443 3.655249 37 H 2.416028 9.179677 7.672416 5.200702 5.096883 38 H 4.386844 10.877471 8.813479 7.142575 7.049916 39 H 6.740793 12.875233 10.471425 9.423186 9.320740 40 H 7.154149 11.660834 8.233956 9.044429 9.016601 41 H 4.968123 9.379253 5.957610 6.602644 6.610175 42 H 4.912575 6.233853 2.330851 3.303515 4.067924 43 H 3.882240 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936247 6.025492 0.000000 10 N 15.555710 14.364398 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788254 14.302694 13 C 3.595903 2.433339 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510344 3.316504 2.958773 4.654584 12.075067 16 C 4.499628 3.864044 3.573963 5.583791 12.923928 17 C 5.218654 4.490828 4.566161 6.621078 13.709920 18 C 5.917936 4.712108 5.055643 6.865638 13.692095 19 C 5.901180 4.252338 4.626228 6.160217 12.928522 20 C 5.221904 3.514925 3.597801 5.056109 12.135399 21 C 5.776441 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839261 4.842324 1.342754 8.902518 23 C 8.441836 7.958103 6.792553 2.305603 7.773698 24 C 8.859977 8.015752 6.988504 1.337405 6.858202 25 C 10.282700 9.326119 8.353174 2.437233 5.387201 26 C 11.269236 10.485790 9.432582 3.716299 4.831590 27 C 12.589927 11.710393 10.701843 4.858515 3.508415 28 C 13.006005 11.901082 11.008365 5.060242 2.592687 29 C 12.168575 10.899029 10.105395 4.217046 3.509945 30 C 10.799786 9.576708 8.754408 2.832155 4.831430 31 C 14.410313 13.253562 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573023 13.986985 34 H 4.316012 4.223667 3.700133 5.788191 13.147792 35 H 6.750836 5.610065 6.065014 7.792665 14.367226 36 H 6.286654 4.767135 4.184326 2.555288 9.730587 37 H 9.153795 8.852143 7.634792 3.342288 7.711075 38 H 11.109291 10.540488 9.402623 4.075716 5.629975 39 H 13.381459 12.611278 11.554963 5.821335 3.491206 40 H 12.672857 11.249711 10.561484 4.855655 3.492996 41 H 10.215243 8.837869 8.121286 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768930 11.975268 43 H 3.976755 3.231227 2.076993 4.543453 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365871 3.996325 3.598175 2.565737 1.398679 17 C 4.873905 5.004232 4.741151 3.836111 2.398280 18 C 5.270591 5.757737 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452156 3.868580 2.433042 20 C 4.557702 4.674449 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833291 5.512338 3.559483 2.568578 3.622752 23 C 8.808029 7.152503 5.610276 4.727246 5.849977 24 C 9.018852 7.590060 5.664516 4.791295 5.769114 25 C 10.383944 9.015159 6.985191 6.162139 7.046387 26 C 11.484773 9.975285 8.100322 7.294055 8.253680 27 C 12.753091 11.299501 9.337642 8.555291 9.451403 28 C 13.025693 11.746385 9.601141 8.841507 9.606342 29 C 12.072783 10.950254 8.687167 7.940259 8.597439 30 C 10.729056 9.580819 7.345788 6.566470 7.266098 31 C 14.400155 13.154464 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510020 3.769639 3.836548 2.794792 2.180940 35 H 6.059823 6.716122 6.196503 5.451135 3.887484 36 H 5.965117 5.257682 2.898673 2.195615 2.671416 37 H 9.629046 7.864992 6.519941 5.672734 6.812824 38 H 11.451675 9.805071 8.141209 7.339035 8.390533 39 H 13.615638 12.079036 10.215517 9.441063 10.381710 40 H 12.469106 11.495902 9.143158 8.436069 8.970731 41 H 10.032716 9.047185 6.716833 5.958799 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369711 0.000000 21 C 3.550229 4.681522 4.983469 4.277764 3.001216 22 C 4.499340 5.668200 6.089960 5.494958 4.297068 23 C 6.443095 7.635046 8.235285 7.801063 6.666200 24 C 6.553118 7.636273 8.005434 7.403255 6.311131 25 C 7.860063 8.854184 9.104460 8.441207 7.427840 26 C 8.978179 10.009033 10.353564 9.760322 8.737649 27 C 10.205379 11.173357 11.427608 10.790043 9.824494 28 C 10.446548 11.313122 11.397097 10.665158 9.782326 29 C 9.509702 10.311777 10.280697 9.477076 8.637190 30 C 8.183618 9.042787 9.079133 8.294132 7.385331 31 C 11.806796 12.625500 12.648701 11.896920 11.066922 32 H 5.022102 5.272422 5.523189 5.428420 5.116995 33 H 4.326182 5.477192 6.377100 6.268838 5.258808 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946849 4.857399 4.848444 3.904650 2.692595 37 H 7.301789 8.500326 9.179474 8.815803 7.695213 38 H 9.019600 10.119031 10.601435 10.097380 9.031158 39 H 11.084455 12.076833 12.391937 11.797313 10.820106 40 H 9.928037 10.632409 10.461305 9.592838 8.845143 41 H 7.522075 8.312455 8.234549 7.375493 6.506915 42 H 4.065619 5.020518 5.103037 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695426 4.224411 32 H 6.611474 7.815833 9.848790 10.014918 11.360999 33 H 4.654332 5.272036 6.597470 7.208639 8.652883 34 H 3.878790 4.603145 6.249867 6.590054 7.960250 35 H 6.019944 7.085490 9.179689 8.917400 9.955683 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958008 6.194954 5.919792 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885126 6.084213 5.896024 7.091706 43 H 2.764669 3.472117 5.189031 5.367192 6.681807 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745687 13.970247 12.973715 11.643852 33 H 9.498631 10.850569 11.413420 10.727882 9.359922 34 H 8.962749 10.244854 10.626519 9.803558 8.458159 35 H 11.200855 12.229469 12.146179 11.013158 9.865946 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887130 4.220887 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293289 9.444722 9.557062 8.540299 7.252830 43 H 7.687916 8.939126 9.300257 8.493922 7.168947 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831810 4.165772 0.000000 34 H 12.013323 5.238452 3.875789 0.000000 35 H 13.354672 6.164878 7.358869 4.263599 0.000000 36 H 8.635677 6.801070 5.435324 4.512441 5.832503 37 H 6.602034 10.685240 7.203733 6.999244 10.108717 38 H 4.578059 12.489741 9.224854 8.874765 11.476883 39 H 2.673830 14.627296 11.563991 11.055373 13.195053 40 H 2.675627 13.320218 11.360384 10.322321 11.135884 41 H 4.595037 10.901783 8.938435 7.911317 9.007729 42 H 10.880829 4.589658 3.830965 4.538069 6.141136 43 H 10.675084 5.132820 2.758117 4.520725 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477912 42 H 2.674516 7.057375 8.464770 10.376205 8.880191 43 H 3.312646 6.016606 7.648345 9.759135 9.028175 41 42 43 41 H 0.000000 42 H 6.517119 0.000000 43 H 6.661565 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149020 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987231205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3282 3186. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000377 0.000000026 -0.000000034 2 9 -0.000001392 0.000000809 0.000000578 3 9 0.000000152 -0.000000099 -0.000000062 4 8 -0.000000899 -0.000000069 -0.000000203 5 1 -0.000000904 0.000000183 0.000000020 6 7 -0.000001662 -0.000000501 -0.000000770 7 7 -0.000000930 -0.000000444 -0.000000700 8 7 -0.000000923 -0.000000537 -0.000000631 9 7 0.000000497 -0.000000049 0.000000031 10 7 0.000002595 0.000000219 0.000000624 11 6 -0.000001371 -0.000000620 -0.000000750 12 6 -0.000001375 -0.000000587 -0.000000791 13 6 -0.000000542 -0.000000476 -0.000000477 14 6 -0.000000564 -0.000000117 -0.000000106 15 6 -0.000000468 0.000000079 0.000000136 16 6 -0.000000955 0.000000372 0.000000204 17 6 -0.000001018 0.000000578 0.000000441 18 6 -0.000000713 0.000000490 0.000000425 19 6 -0.000000229 0.000000702 0.000000363 20 6 -0.000000207 0.000000046 0.000000118 21 6 -0.000000072 -0.000000103 0.000000009 22 6 0.000000084 -0.000000002 -0.000000111 23 6 0.000000095 -0.000000008 -0.000000061 24 6 0.000000498 0.000000068 0.000000090 25 6 0.000000948 0.000000063 0.000000209 26 6 0.000000983 0.000000060 0.000000221 27 6 0.000001398 0.000000164 0.000000335 28 6 0.000001801 0.000000142 0.000000433 29 6 0.000001766 0.000000111 0.000000449 30 6 0.000001347 0.000000104 0.000000309 31 6 0.000002263 0.000000153 0.000000441 32 1 -0.000001496 -0.000000560 -0.000000757 33 1 -0.000001463 -0.000000521 -0.000000741 34 1 -0.000001235 0.000000390 0.000000197 35 1 -0.000000702 0.000000832 0.000000675 36 1 0.000000257 -0.000000130 -0.000000050 37 1 0.000000001 0.000000026 0.000000018 38 1 0.000000678 0.000000041 0.000000140 39 1 0.000001431 0.000000109 0.000000317 40 1 0.000002090 0.000000151 0.000000472 41 1 0.000001326 0.000000092 0.000000294 42 1 -0.000000213 -0.000000541 -0.000000581 43 1 -0.000000500 -0.000000646 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000031 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= 4.55D-13 DEPred=-1.77D-12 R=-2.57D-01 Trust test=-2.57D-01 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00041 0.00319 0.00507 0.00627 0.00908 Eigenvalues --- 0.01148 0.01482 0.01520 0.01697 0.01789 Eigenvalues --- 0.01802 0.01841 0.01880 0.02036 0.02064 Eigenvalues --- 0.02077 0.02100 0.02128 0.02132 0.02171 Eigenvalues --- 0.02173 0.02179 0.02200 0.02205 0.02217 Eigenvalues --- 0.02305 0.02359 0.02410 0.02473 0.02509 Eigenvalues --- 0.02519 0.03836 0.04665 0.04938 0.05314 Eigenvalues --- 0.05509 0.06247 0.06649 0.07152 0.07301 Eigenvalues --- 0.07528 0.08457 0.09373 0.11538 0.12734 Eigenvalues --- 0.14849 0.15663 0.15842 0.15914 0.15952 Eigenvalues --- 0.16001 0.16006 0.16018 0.16024 0.16086 Eigenvalues --- 0.16186 0.16334 0.18665 0.20958 0.22019 Eigenvalues --- 0.22574 0.22918 0.23077 0.23577 0.23750 Eigenvalues --- 0.23913 0.24125 0.24220 0.24751 0.25001 Eigenvalues --- 0.25110 0.25324 0.25369 0.25813 0.26241 Eigenvalues --- 0.27461 0.28383 0.31736 0.33254 0.34263 Eigenvalues --- 0.34383 0.34710 0.34976 0.35235 0.35321 Eigenvalues --- 0.35354 0.35379 0.35446 0.35555 0.35805 Eigenvalues --- 0.35859 0.35984 0.36396 0.36634 0.39774 Eigenvalues --- 0.40218 0.40547 0.41288 0.41680 0.42393 Eigenvalues --- 0.42995 0.43674 0.44798 0.45570 0.45730 Eigenvalues --- 0.46544 0.46571 0.46754 0.47286 0.48497 Eigenvalues --- 0.49050 0.50243 0.51399 0.51656 0.52206 Eigenvalues --- 0.53586 0.54009 0.54257 0.55997 0.57411 Eigenvalues --- 0.59743 0.65786 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.62850915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51613 0.48387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.081421D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354109 7.722195 2 9 0 -0.344612 7.429146 1.436339 3 9 0 2.935302 10.161329 4.811834 4 8 0 2.705949 5.928594 5.037246 5 1 0 1.759603 5.737555 4.981065 6 7 0 5.192519 6.072614 1.650345 7 7 0 4.919221 8.139577 2.530220 8 7 0 4.746489 7.191458 3.479078 9 7 0 1.871244 7.726629 8.747200 10 7 0 -0.085109 9.145818 15.957062 11 6 0 5.184455 7.418017 1.456088 12 6 0 4.908878 5.969433 2.936397 13 6 0 4.399278 7.547550 4.832459 14 6 0 2.894549 7.320997 5.129489 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188530 7.401949 3.214822 17 6 0 0.434578 8.117096 2.295673 18 6 0 0.418779 9.513246 2.279176 19 6 0 1.253103 10.205498 3.141722 20 6 0 2.035545 9.495658 4.013514 21 6 0 2.541441 7.843363 6.467345 22 6 0 2.191614 7.121821 7.591969 23 6 0 1.765915 5.502189 9.344342 24 6 0 1.638464 6.848873 9.729039 25 6 0 1.271394 7.318900 11.074010 26 6 0 1.087347 6.426586 12.139290 27 6 0 0.738437 6.892054 13.397512 28 6 0 0.569003 8.267551 13.606996 29 6 0 0.752833 9.169307 12.548688 30 6 0 1.101139 8.693356 11.295431 31 6 0 0.208389 8.751765 14.903182 32 1 0 5.385835 7.880638 0.499128 33 1 0 4.813267 5.058829 3.509646 34 1 0 1.163268 6.319356 3.177504 35 1 0 -0.289920 10.011594 1.617408 36 1 0 2.551160 8.921210 6.593091 37 1 0 1.619567 4.619121 9.951750 38 1 0 1.218604 5.359182 12.000001 39 1 0 0.598116 6.196838 14.217742 40 1 0 0.621608 10.233135 12.713713 41 1 0 1.244515 9.382788 10.471183 42 1 0 4.654369 8.595575 4.973364 43 1 0 4.976512 6.932560 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088371 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455815 4.580467 0.967069 0.000000 6 N 6.811402 5.704893 5.639826 4.204149 4.794880 7 N 6.493140 5.423028 3.637194 4.009014 4.664711 8 N 5.283230 5.490773 3.725153 2.861209 3.645721 9 N 2.604125 7.645077 4.748377 4.206355 4.260593 10 N 9.347133 14.624148 11.591818 11.721046 11.640091 11 C 7.244795 5.529114 4.883184 4.602832 5.194134 12 C 5.538193 5.655095 4.998425 3.044360 3.761963 13 C 4.247360 5.835422 2.995912 2.351663 3.204068 14 C 3.329614 4.913575 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532692 16 C 5.051156 2.348247 3.635360 2.791875 2.493180 17 C 6.337571 1.348654 4.094335 4.179101 3.824818 18 C 7.075604 2.374155 3.628671 5.068315 4.832582 19 C 6.737624 3.628933 2.370869 4.898538 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814801 2.875554 2.395535 2.693460 22 C 1.772503 6.664733 4.185789 2.866172 2.986577 23 C 1.683341 8.408567 6.604443 4.429059 4.369625 24 C 2.562535 8.546238 6.069024 4.898914 4.877802 25 C 3.992491 9.772837 7.075509 6.358728 6.313713 26 C 4.677400 10.844759 8.429403 7.301157 7.222663 27 C 6.056670 12.022110 9.446070 8.642535 8.556414 28 C 6.763769 12.233663 9.302722 9.136623 9.067805 29 C 6.318063 11.301188 8.099765 8.410627 8.370151 30 C 5.010538 10.044408 6.896095 7.027390 7.002967 31 C 8.187781 13.542932 10.547902 10.561477 10.485234 32 H 8.292505 5.824108 5.459496 5.620212 6.150620 33 H 4.971036 6.043238 5.590881 2.744238 3.456965 34 H 4.758288 2.556755 4.535625 2.447693 1.986691 35 H 8.069294 2.589365 4.541899 6.110762 5.812241 36 H 3.758869 6.099496 2.204163 3.376443 3.655249 37 H 2.416028 9.179677 7.672416 5.200702 5.096883 38 H 4.386844 10.877470 8.813479 7.142575 7.049915 39 H 6.740793 12.875232 10.471424 9.423186 9.320740 40 H 7.154149 11.660836 8.233956 9.044429 9.016602 41 H 4.968123 9.379256 5.957610 6.602644 6.610176 42 H 4.912575 6.233852 2.330851 3.303515 4.067924 43 H 3.882240 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936247 6.025492 0.000000 10 N 15.555710 14.364397 13.522719 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525200 12 C 1.320996 2.207852 1.346929 6.788254 14.302693 13 C 3.595903 2.433339 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510344 3.316504 2.958773 4.654584 12.075067 16 C 4.499628 3.864043 3.573963 5.583791 12.923929 17 C 5.218654 4.490828 4.566161 6.621078 13.709920 18 C 5.917936 4.712108 5.055643 6.865638 13.692095 19 C 5.901180 4.252338 4.626228 6.160217 12.928522 20 C 5.221904 3.514925 3.597801 5.056109 12.135399 21 C 5.776441 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839261 4.842324 1.342754 8.902518 23 C 8.441836 7.958103 6.792552 2.305603 7.773699 24 C 8.859977 8.015752 6.988504 1.337405 6.858202 25 C 10.282700 9.326119 8.353174 2.437233 5.387201 26 C 11.269237 10.485791 9.432582 3.716299 4.831590 27 C 12.589927 11.710393 10.701844 4.858515 3.508415 28 C 13.006005 11.901081 11.008365 5.060242 2.592687 29 C 12.168575 10.899029 10.105395 4.217046 3.509944 30 C 10.799785 9.576708 8.754407 2.832155 4.831430 31 C 14.410313 13.253562 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573023 13.986984 34 H 4.316012 4.223667 3.700132 5.788192 13.147792 35 H 6.750836 5.610065 6.065014 7.792665 14.367227 36 H 6.286654 4.767135 4.184326 2.555288 9.730587 37 H 9.153795 8.852143 7.634792 3.342288 7.711075 38 H 11.109292 10.540489 9.402624 4.075716 5.629975 39 H 13.381459 12.611279 11.554963 5.821335 3.491206 40 H 12.672856 11.249710 10.561483 4.855655 3.492996 41 H 10.215242 8.837868 8.121285 2.471389 5.649684 42 H 4.206828 2.499406 2.052540 4.768930 11.975268 43 H 3.976755 3.231227 2.076993 4.543453 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365870 3.996325 3.598174 2.565737 1.398679 17 C 4.873904 5.004232 4.741151 3.836111 2.398280 18 C 5.270591 5.757737 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452156 3.868580 2.433042 20 C 4.557702 4.674450 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833291 5.512338 3.559483 2.568578 3.622752 23 C 8.808028 7.152502 5.610275 4.727246 5.849977 24 C 9.018852 7.590059 5.664516 4.791295 5.769114 25 C 10.383944 9.015159 6.985191 6.162139 7.046387 26 C 11.484773 9.975285 8.100322 7.294055 8.253680 27 C 12.753091 11.299501 9.337642 8.555291 9.451403 28 C 13.025693 11.746384 9.601141 8.841507 9.606342 29 C 12.072782 10.950253 8.687166 7.940259 8.597439 30 C 10.729055 9.580818 7.345788 6.566470 7.266099 31 C 14.400155 13.154464 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510020 3.769638 3.836548 2.794793 2.180940 35 H 6.059823 6.716122 6.196503 5.451135 3.887484 36 H 5.965118 5.257682 2.898673 2.195615 2.671416 37 H 9.629046 7.864991 6.519941 5.672734 6.812824 38 H 11.451675 9.805072 8.141210 7.339035 8.390533 39 H 13.615638 12.079036 10.215517 9.441063 10.381710 40 H 12.469105 11.495901 9.143157 8.436069 8.970731 41 H 10.032716 9.047184 6.716832 5.958799 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369711 0.000000 21 C 3.550229 4.681522 4.983469 4.277764 3.001216 22 C 4.499340 5.668200 6.089960 5.494958 4.297068 23 C 6.443096 7.635046 8.235285 7.801063 6.666200 24 C 6.553119 7.636273 8.005434 7.403255 6.311131 25 C 7.860064 8.854184 9.104461 8.441207 7.427840 26 C 8.978179 10.009032 10.353564 9.760321 8.737649 27 C 10.205379 11.173357 11.427608 10.790043 9.824493 28 C 10.446548 11.313123 11.397097 10.665158 9.782326 29 C 9.509703 10.311778 10.280699 9.477076 8.637190 30 C 8.183619 9.042789 9.079134 8.294133 7.385331 31 C 11.806797 12.625501 12.648701 11.896920 11.066922 32 H 5.022102 5.272421 5.523189 5.428420 5.116995 33 H 4.326182 5.477192 6.377100 6.268838 5.258808 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946849 4.857399 4.848444 3.904650 2.692595 37 H 7.301789 8.500326 9.179474 8.815803 7.695213 38 H 9.019599 10.119030 10.601434 10.097379 9.031157 39 H 11.084455 12.076832 12.391936 11.797313 10.820106 40 H 9.928039 10.632411 10.461307 9.592839 8.845143 41 H 7.522076 8.312457 8.234551 7.375495 6.506916 42 H 4.065619 5.020518 5.103037 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695426 4.224411 32 H 6.611474 7.815833 9.848789 10.014918 11.360999 33 H 4.654332 5.272036 6.597469 7.208639 8.652883 34 H 3.878790 4.603145 6.249867 6.590054 7.960250 35 H 6.019944 7.085490 9.179689 8.917401 9.955683 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885126 6.084213 5.896024 7.091706 43 H 2.764669 3.472117 5.189030 5.367192 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745688 13.970246 12.973715 11.643852 33 H 9.498631 10.850569 11.413420 10.727881 9.359921 34 H 8.962748 10.244854 10.626520 9.803559 8.458160 35 H 11.200854 12.229469 12.146179 11.013159 9.865948 36 H 6.255095 7.328274 7.317861 6.226128 4.926102 37 H 2.887130 4.220888 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293289 9.444722 9.557061 8.540298 7.252829 43 H 7.687917 8.939126 9.300257 8.493921 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831810 4.165772 0.000000 34 H 12.013323 5.238452 3.875788 0.000000 35 H 13.354673 6.164878 7.358869 4.263599 0.000000 36 H 8.635677 6.801070 5.435324 4.512441 5.832504 37 H 6.602034 10.685239 7.203733 6.999244 10.108717 38 H 4.578058 12.489741 9.224854 8.874764 11.476882 39 H 2.673830 14.627297 11.563991 11.055373 13.195052 40 H 2.675627 13.320217 11.360383 10.322322 11.135886 41 H 4.595037 10.901782 8.938434 7.911319 9.007731 42 H 10.880828 4.589658 3.830965 4.538069 6.141135 43 H 10.675084 5.132820 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477912 42 H 2.674516 7.057375 8.464771 10.376206 8.880189 43 H 3.312646 6.016606 7.648347 9.759136 9.028173 41 42 43 41 H 0.000000 42 H 6.517117 0.000000 43 H 6.661563 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149021 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987401126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2853. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2853. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000379 -0.000000006 -0.000000033 2 9 -0.000001392 0.000000831 0.000000600 3 9 0.000000095 -0.000000143 -0.000000123 4 8 -0.000000905 -0.000000082 -0.000000207 5 1 -0.000000897 0.000000192 0.000000028 6 7 -0.000001692 -0.000000537 -0.000000746 7 7 -0.000000902 -0.000000440 -0.000000697 8 7 -0.000000937 -0.000000543 -0.000000634 9 7 0.000000495 -0.000000074 0.000000089 10 7 0.000002585 0.000000219 0.000000614 11 6 -0.000001378 -0.000000584 -0.000000735 12 6 -0.000001361 -0.000000597 -0.000000804 13 6 -0.000000516 -0.000000460 -0.000000492 14 6 -0.000000548 -0.000000171 -0.000000099 15 6 -0.000000491 0.000000156 0.000000105 16 6 -0.000000980 0.000000368 0.000000194 17 6 -0.000001031 0.000000500 0.000000427 18 6 -0.000000742 0.000000478 0.000000404 19 6 -0.000000176 0.000000749 0.000000394 20 6 -0.000000129 0.000000067 0.000000184 21 6 -0.000000067 -0.000000080 0.000000011 22 6 0.000000073 0.000000002 -0.000000114 23 6 0.000000079 0.000000034 -0.000000028 24 6 0.000000503 0.000000055 0.000000082 25 6 0.000000955 0.000000038 0.000000207 26 6 0.000001040 0.000000086 0.000000184 27 6 0.000001461 0.000000055 0.000000306 28 6 0.000001808 0.000000152 0.000000390 29 6 0.000001734 0.000000160 0.000000357 30 6 0.000001307 0.000000070 0.000000299 31 6 0.000002236 0.000000195 0.000000570 32 1 -0.000001494 -0.000000555 -0.000000768 33 1 -0.000001465 -0.000000516 -0.000000747 34 1 -0.000001232 0.000000390 0.000000197 35 1 -0.000000707 0.000000845 0.000000668 36 1 0.000000261 -0.000000126 -0.000000056 37 1 0.000000003 0.000000045 -0.000000000 38 1 0.000000705 0.000000062 0.000000159 39 1 0.000001454 0.000000110 0.000000346 40 1 0.000002054 0.000000156 0.000000477 41 1 0.000001294 0.000000091 0.000000295 42 1 -0.000000218 -0.000000542 -0.000000578 43 1 -0.000000503 -0.000000649 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000053 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 Trust test= 0.00D+00 RLast= 4.69D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00042 0.00261 0.00505 0.00620 0.00929 Eigenvalues --- 0.01149 0.01477 0.01542 0.01691 0.01782 Eigenvalues --- 0.01821 0.01845 0.01956 0.02006 0.02064 Eigenvalues --- 0.02070 0.02099 0.02128 0.02132 0.02163 Eigenvalues --- 0.02172 0.02176 0.02201 0.02213 0.02237 Eigenvalues --- 0.02300 0.02369 0.02413 0.02479 0.02518 Eigenvalues --- 0.02523 0.03849 0.04724 0.04904 0.05444 Eigenvalues --- 0.05623 0.06222 0.06645 0.07011 0.07313 Eigenvalues --- 0.07538 0.08458 0.09406 0.11398 0.12671 Eigenvalues --- 0.14558 0.15713 0.15878 0.15929 0.15958 Eigenvalues --- 0.16000 0.16006 0.16021 0.16037 0.16082 Eigenvalues --- 0.16213 0.16520 0.18692 0.21209 0.22017 Eigenvalues --- 0.22594 0.22895 0.23070 0.23668 0.23758 Eigenvalues --- 0.23923 0.24129 0.24286 0.24836 0.25055 Eigenvalues --- 0.25140 0.25339 0.25414 0.25813 0.26265 Eigenvalues --- 0.27494 0.28410 0.31731 0.33168 0.34253 Eigenvalues --- 0.34410 0.34764 0.34977 0.35242 0.35322 Eigenvalues --- 0.35353 0.35379 0.35446 0.35556 0.35805 Eigenvalues --- 0.35870 0.35981 0.36446 0.37140 0.39823 Eigenvalues --- 0.40356 0.40790 0.41464 0.41662 0.42389 Eigenvalues --- 0.43025 0.43743 0.45020 0.45601 0.45786 Eigenvalues --- 0.46535 0.46621 0.46745 0.47339 0.48665 Eigenvalues --- 0.49247 0.50167 0.51417 0.51803 0.52211 Eigenvalues --- 0.53657 0.54156 0.54212 0.56125 0.57541 Eigenvalues --- 0.59826 0.65759 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.21398491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15440 0.84560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 -0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 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-0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 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=-1.837920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354110 7.722194 2 9 0 -0.344613 7.429147 1.436339 3 9 0 2.935303 10.161329 4.811835 4 8 0 2.705949 5.928594 5.037246 5 1 0 1.759603 5.737556 4.981065 6 7 0 5.192518 6.072612 1.650345 7 7 0 4.919221 8.139576 2.530220 8 7 0 4.746488 7.191458 3.479078 9 7 0 1.871244 7.726630 8.747200 10 7 0 -0.085110 9.145817 15.957062 11 6 0 5.184455 7.418016 1.456088 12 6 0 4.908877 5.969432 2.936398 13 6 0 4.399278 7.547550 4.832459 14 6 0 2.894549 7.320997 5.129490 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188529 7.401949 3.214822 17 6 0 0.434578 8.117096 2.295673 18 6 0 0.418780 9.513246 2.279176 19 6 0 1.253104 10.205499 3.141722 20 6 0 2.035546 9.495658 4.013514 21 6 0 2.541441 7.843364 6.467346 22 6 0 2.191614 7.121822 7.591968 23 6 0 1.765915 5.502190 9.344342 24 6 0 1.638465 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074010 26 6 0 1.087349 6.426586 12.139290 27 6 0 0.738439 6.892054 13.397512 28 6 0 0.569002 8.267550 13.606996 29 6 0 0.752831 9.169307 12.548688 30 6 0 1.101137 8.693356 11.295431 31 6 0 0.208388 8.751764 14.903182 32 1 0 5.385835 7.880637 0.499128 33 1 0 4.813266 5.058829 3.509646 34 1 0 1.163267 6.319356 3.177505 35 1 0 -0.289919 10.011594 1.617408 36 1 0 2.551161 8.921210 6.593091 37 1 0 1.619566 4.619121 9.951750 38 1 0 1.218608 5.359182 12.000001 39 1 0 0.598119 6.196838 14.217742 40 1 0 0.621604 10.233134 12.713713 41 1 0 1.244511 9.382788 10.471182 42 1 0 4.654369 8.595575 4.973364 43 1 0 4.976512 6.932559 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088371 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801173 4.455815 4.580467 0.967069 0.000000 6 N 6.811401 5.704893 5.639826 4.204149 4.794879 7 N 6.493139 5.423028 3.637194 4.009014 4.664711 8 N 5.283229 5.490773 3.725153 2.861209 3.645721 9 N 2.604125 7.645077 4.748377 4.206355 4.260593 10 N 9.347133 14.624147 11.591818 11.721046 11.640092 11 C 7.244794 5.529114 4.883184 4.602832 5.194133 12 C 5.538192 5.655095 4.998425 3.044360 3.761962 13 C 4.247360 5.835422 2.995912 2.351664 3.204067 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532691 16 C 5.051156 2.348247 3.635360 2.791875 2.493179 17 C 6.337570 1.348654 4.094335 4.179101 3.824818 18 C 7.075604 2.374155 3.628671 5.068315 4.832582 19 C 6.737624 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814801 2.875553 2.395535 2.693460 22 C 1.772503 6.664733 4.185788 2.866171 2.986577 23 C 1.683341 8.408567 6.604443 4.429058 4.369625 24 C 2.562535 8.546238 6.069024 4.898914 4.877803 25 C 3.992491 9.772836 7.075509 6.358727 6.313714 26 C 4.677400 10.844759 8.429403 7.301156 7.222664 27 C 6.056669 12.022110 9.446070 8.642534 8.556415 28 C 6.763769 12.233663 9.302722 9.136623 9.067806 29 C 6.318063 11.301187 8.099765 8.410627 8.370151 30 C 5.010538 10.044406 6.896095 7.027389 7.002967 31 C 8.187781 13.542931 10.547902 10.561477 10.485234 32 H 8.292505 5.824108 5.459496 5.620212 6.150619 33 H 4.971035 6.043238 5.590880 2.744237 3.456964 34 H 4.758287 2.556755 4.535626 2.447693 1.986690 35 H 8.069294 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204162 3.376442 3.655250 37 H 2.416028 9.179676 7.672415 5.200701 5.096883 38 H 4.386844 10.877470 8.813478 7.142574 7.049916 39 H 6.740793 12.875232 10.471424 9.423185 9.320740 40 H 7.154149 11.660835 8.233956 9.044429 9.016602 41 H 4.968123 9.379254 5.957610 6.602644 6.610176 42 H 4.912574 6.233852 2.330850 3.303515 4.067924 43 H 3.882239 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936247 6.025491 0.000000 10 N 15.555710 14.364398 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525201 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433339 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781470 11.377375 15 C 4.510344 3.316504 2.958772 4.654584 12.075067 16 C 4.499628 3.864043 3.573963 5.583791 12.923928 17 C 5.218654 4.490828 4.566161 6.621078 13.709920 18 C 5.917936 4.712108 5.055643 6.865638 13.692095 19 C 5.901181 4.252338 4.626228 6.160217 12.928522 20 C 5.221904 3.514925 3.597801 5.056109 12.135399 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839260 4.842324 1.342754 8.902518 23 C 8.441835 7.958103 6.792552 2.305603 7.773698 24 C 8.859976 8.015751 6.988504 1.337404 6.858202 25 C 10.282699 9.326118 8.353173 2.437233 5.387201 26 C 11.269235 10.485790 9.432581 3.716299 4.831590 27 C 12.589926 11.710392 10.701843 4.858515 3.508415 28 C 13.006005 11.901082 11.008365 5.060242 2.592687 29 C 12.168575 10.899030 10.105395 4.217046 3.509944 30 C 10.799786 9.576709 8.754408 2.832155 4.831430 31 C 14.410312 13.253562 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573022 13.986984 34 H 4.316012 4.223667 3.700133 5.788191 13.147791 35 H 6.750836 5.610064 6.065014 7.792665 14.367227 36 H 6.286653 4.767135 4.184326 2.555288 9.730588 37 H 9.153794 8.852142 7.634791 3.342288 7.711075 38 H 11.109290 10.540487 9.402622 4.075716 5.629975 39 H 13.381458 12.611278 11.554962 5.821335 3.491205 40 H 12.672857 11.249712 10.561484 4.855655 3.492996 41 H 10.215243 8.837870 8.121286 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768930 11.975269 43 H 3.976755 3.231227 2.076993 4.543453 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365870 3.996325 3.598175 2.565737 1.398679 17 C 4.873904 5.004232 4.741151 3.836111 2.398280 18 C 5.270590 5.757736 5.121287 4.365739 2.801767 19 C 5.105579 5.599205 4.452156 3.868580 2.433043 20 C 4.557702 4.674449 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833290 5.512337 3.559483 2.568578 3.622752 23 C 8.808027 7.152501 5.610275 4.727246 5.849977 24 C 9.018852 7.590059 5.664515 4.791294 5.769114 25 C 10.383943 9.015158 6.985191 6.162139 7.046387 26 C 11.484773 9.975284 8.100321 7.294055 8.253679 27 C 12.753090 11.299500 9.337642 8.555291 9.451403 28 C 13.025693 11.746384 9.601141 8.841507 9.606342 29 C 12.072783 10.950253 8.687166 7.940259 8.597439 30 C 10.729056 9.580818 7.345788 6.566470 7.266099 31 C 14.400155 13.154463 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510020 3.769639 3.836549 2.794793 2.180940 35 H 6.059823 6.716122 6.196503 5.451135 3.887484 36 H 5.965117 5.257682 2.898673 2.195615 2.671416 37 H 9.629045 7.864990 6.519941 5.672733 6.812823 38 H 11.451674 9.805070 8.141208 7.339034 8.390532 39 H 13.615637 12.079035 10.215516 9.441062 10.381710 40 H 12.469106 11.495902 9.143158 8.436069 8.970731 41 H 10.032717 9.047185 6.716833 5.958799 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681522 4.983468 4.277764 3.001216 22 C 4.499340 5.668200 6.089960 5.494958 4.297068 23 C 6.443095 7.635046 8.235284 7.801063 6.666199 24 C 6.553118 7.636273 8.005433 7.403255 6.311131 25 C 7.860063 8.854184 9.104460 8.441207 7.427840 26 C 8.978179 10.009032 10.353564 9.760322 8.737649 27 C 10.205379 11.173357 11.427608 10.790044 9.824494 28 C 10.446548 11.313123 11.397097 10.665159 9.782326 29 C 9.509703 10.311777 10.280698 9.477077 8.637191 30 C 8.183618 9.042788 9.079134 8.294133 7.385331 31 C 11.806796 12.625500 12.648701 11.896921 11.066922 32 H 5.022102 5.272421 5.523189 5.428420 5.116995 33 H 4.326182 5.477192 6.377099 6.268838 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857399 4.848444 3.904650 2.692595 37 H 7.301789 8.500325 9.179473 8.815803 7.695212 38 H 9.019599 10.119030 10.601434 10.097380 9.031157 39 H 11.084455 12.076832 12.391936 11.797313 10.820106 40 H 9.928038 10.632410 10.461306 9.592839 8.845143 41 H 7.522075 8.312456 8.234550 7.375494 6.506916 42 H 4.065619 5.020518 5.103036 4.185136 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220157 4.265554 2.794515 29 C 6.476108 5.552600 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224410 32 H 6.611474 7.815832 9.848789 10.014918 11.360999 33 H 4.654332 5.272035 6.597468 7.208638 8.652882 34 H 3.878790 4.603144 6.249866 6.590053 7.960250 35 H 6.019944 7.085490 9.179689 8.917400 9.955683 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919792 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885126 6.084213 5.896024 7.091706 43 H 2.764669 3.472117 5.189030 5.367191 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493382 13.745687 13.970247 12.973716 11.643852 33 H 9.498629 10.850568 11.413419 10.727881 9.359921 34 H 8.962748 10.244853 10.626519 9.803558 8.458159 35 H 11.200855 12.229470 12.146179 11.013159 9.865947 36 H 6.255095 7.328274 7.317861 6.226129 4.926103 37 H 2.887129 4.220887 5.270251 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293289 9.444722 9.557062 8.540299 7.252830 43 H 7.687915 8.939125 9.300257 8.493922 7.168947 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013322 5.238452 3.875789 0.000000 35 H 13.354673 6.164877 7.358869 4.263599 0.000000 36 H 8.635677 6.801070 5.435323 4.512441 5.832504 37 H 6.602034 10.685238 7.203732 6.999243 10.108717 38 H 4.578058 12.489740 9.224852 8.874764 11.476883 39 H 2.673830 14.627296 11.563989 11.055372 13.195053 40 H 2.675627 13.320218 11.360383 10.322321 11.135885 41 H 4.595037 10.901784 8.938435 7.911318 9.007730 42 H 10.880829 4.589658 3.830965 4.538069 6.141135 43 H 10.675084 5.132820 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550294 6.335733 4.961976 4.307476 0.000000 41 H 4.118250 4.806558 4.304342 4.960324 2.477911 42 H 2.674516 7.057375 8.464770 10.376205 8.880191 43 H 3.312646 6.016605 7.648345 9.759135 9.028175 41 42 43 41 H 0.000000 42 H 6.517119 0.000000 43 H 6.661565 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149021 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988031081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3215. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000346 -0.000000038 -0.000000135 2 9 -0.000001362 0.000000843 0.000000607 3 9 0.000000142 -0.000000097 -0.000000092 4 8 -0.000000848 -0.000000066 -0.000000214 5 1 -0.000000959 0.000000164 0.000000041 6 7 -0.000001648 -0.000000518 -0.000000804 7 7 -0.000000944 -0.000000525 -0.000000649 8 7 -0.000000939 -0.000000525 -0.000000602 9 7 0.000000487 0.000000054 0.000000000 10 7 0.000002620 0.000000236 0.000000614 11 6 -0.000001363 -0.000000577 -0.000000766 12 6 -0.000001375 -0.000000527 -0.000000758 13 6 -0.000000541 -0.000000483 -0.000000555 14 6 -0.000000470 -0.000000060 -0.000000154 15 6 -0.000000568 0.000000127 0.000000051 16 6 -0.000000941 0.000000390 0.000000236 17 6 -0.000000978 0.000000683 0.000000433 18 6 -0.000000616 0.000000676 0.000000549 19 6 -0.000000333 0.000000191 0.000000273 20 6 -0.000000254 0.000000206 0.000000088 21 6 -0.000000036 -0.000000074 -0.000000144 22 6 0.000000034 -0.000000058 0.000000036 23 6 0.000000065 -0.000000018 0.000000042 24 6 0.000000500 -0.000000015 0.000000127 25 6 0.000000945 0.000000083 0.000000199 26 6 0.000000925 0.000000037 0.000000286 27 6 0.000001358 0.000000220 0.000000336 28 6 0.000001790 0.000000154 0.000000480 29 6 0.000001798 0.000000066 0.000000497 30 6 0.000001373 0.000000152 0.000000325 31 6 0.000002269 0.000000111 0.000000370 32 1 -0.000001490 -0.000000555 -0.000000773 33 1 -0.000001463 -0.000000539 -0.000000738 34 1 -0.000001225 0.000000388 0.000000188 35 1 -0.000000677 0.000000809 0.000000711 36 1 0.000000252 -0.000000086 -0.000000041 37 1 -0.000000004 -0.000000004 0.000000041 38 1 0.000000668 0.000000020 0.000000128 39 1 0.000001423 0.000000109 0.000000299 40 1 0.000002105 0.000000157 0.000000465 41 1 0.000001341 0.000000091 0.000000283 42 1 -0.000000219 -0.000000549 -0.000000567 43 1 -0.000000496 -0.000000653 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000050 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= 1.82D-11 DEPred=-1.84D-12 R=-9.90D+00 Trust test=-9.90D+00 RLast= 5.03D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00032 0.00325 0.00508 0.00639 0.00877 Eigenvalues --- 0.01100 0.01467 0.01514 0.01669 0.01707 Eigenvalues --- 0.01796 0.01828 0.01888 0.02051 0.02062 Eigenvalues --- 0.02074 0.02086 0.02128 0.02132 0.02171 Eigenvalues --- 0.02174 0.02185 0.02201 0.02213 0.02274 Eigenvalues --- 0.02336 0.02356 0.02415 0.02467 0.02510 Eigenvalues --- 0.02518 0.03858 0.04602 0.04969 0.05281 Eigenvalues --- 0.05471 0.06191 0.06645 0.07175 0.07285 Eigenvalues --- 0.07539 0.08460 0.09339 0.11532 0.12674 Eigenvalues --- 0.14827 0.15590 0.15783 0.15920 0.15952 Eigenvalues --- 0.16001 0.16005 0.16009 0.16026 0.16085 Eigenvalues --- 0.16153 0.16290 0.18678 0.20351 0.22017 Eigenvalues --- 0.22603 0.22894 0.23083 0.23499 0.23752 Eigenvalues --- 0.23913 0.24139 0.24248 0.24712 0.24959 Eigenvalues --- 0.25143 0.25346 0.25351 0.25819 0.26243 Eigenvalues --- 0.27433 0.28413 0.31807 0.33375 0.34108 Eigenvalues --- 0.34356 0.34696 0.34975 0.35234 0.35316 Eigenvalues --- 0.35344 0.35369 0.35447 0.35557 0.35803 Eigenvalues --- 0.35849 0.36011 0.36237 0.36553 0.39687 Eigenvalues --- 0.39865 0.40164 0.41224 0.41709 0.42398 Eigenvalues --- 0.42898 0.43713 0.44770 0.45566 0.45737 Eigenvalues --- 0.46452 0.46549 0.46699 0.47266 0.48408 Eigenvalues --- 0.49143 0.50752 0.51175 0.51662 0.52199 Eigenvalues --- 0.53496 0.53967 0.54249 0.55970 0.57322 Eigenvalues --- 0.59690 0.65703 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.22255217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53221 0.46779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 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0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.139645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190587 5.354108 7.722195 2 9 0 -0.344613 7.429147 1.436340 3 9 0 2.935303 10.161328 4.811835 4 8 0 2.705949 5.928593 5.037246 5 1 0 1.759604 5.737554 4.981065 6 7 0 5.192518 6.072616 1.650343 7 7 0 4.919222 8.139578 2.530221 8 7 0 4.746489 7.191458 3.479078 9 7 0 1.871243 7.726628 8.747200 10 7 0 -0.085107 9.145821 15.957061 11 6 0 5.184456 7.418019 1.456088 12 6 0 4.908878 5.969434 2.936395 13 6 0 4.399279 7.547549 4.832460 14 6 0 2.894549 7.320995 5.129490 15 6 0 2.003237 8.103136 4.109747 16 6 0 1.188530 7.401948 3.214822 17 6 0 0.434578 8.117095 2.295674 18 6 0 0.418779 9.513246 2.279178 19 6 0 1.253104 10.205498 3.141723 20 6 0 2.035546 9.495657 4.013515 21 6 0 2.541441 7.843362 6.467346 22 6 0 2.191613 7.121820 7.591968 23 6 0 1.765914 5.502189 9.344342 24 6 0 1.638463 6.848872 9.729039 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087347 6.426586 12.139290 27 6 0 0.738437 6.892055 13.397512 28 6 0 0.569003 8.267552 13.606996 29 6 0 0.752832 9.169308 12.548687 30 6 0 1.101138 8.693356 11.295430 31 6 0 0.208389 8.751767 14.903181 32 1 0 5.385836 7.880642 0.499129 33 1 0 4.813266 5.058830 3.509643 34 1 0 1.163268 6.319355 3.177504 35 1 0 -0.289921 10.011594 1.617410 36 1 0 2.551161 8.921209 6.593091 37 1 0 1.619565 4.619120 9.951750 38 1 0 1.218605 5.359182 12.000001 39 1 0 0.598117 6.196839 14.217743 40 1 0 0.621606 10.233135 12.713711 41 1 0 1.244513 9.382787 10.471181 42 1 0 4.654369 8.595574 4.973365 43 1 0 4.976512 6.932557 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088371 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455815 4.580467 0.967069 0.000000 6 N 6.811404 5.704893 5.639824 4.204150 4.794880 7 N 6.493141 5.423030 3.637192 4.009015 4.664712 8 N 5.283231 5.490774 3.725152 2.861209 3.645722 9 N 2.604125 7.645076 4.748377 4.206355 4.260593 10 N 9.347133 14.624146 11.591816 11.721046 11.640092 11 C 7.244796 5.529116 4.883182 4.602833 5.194135 12 C 5.538195 5.655094 4.998424 3.044361 3.761963 13 C 4.247361 5.835423 2.995912 2.351663 3.204068 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532692 16 C 5.051156 2.348247 3.635360 2.791875 2.493180 17 C 6.337570 1.348654 4.094335 4.179101 3.824818 18 C 7.075603 2.374155 3.628671 5.068315 4.832582 19 C 6.737624 3.628933 2.370869 4.898539 4.858214 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814800 2.875554 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986577 23 C 1.683341 8.408566 6.604443 4.429059 4.369625 24 C 2.562535 8.546237 6.069024 4.898915 4.877803 25 C 3.992491 9.772835 7.075508 6.358728 6.313713 26 C 4.677401 10.844758 8.429402 7.301157 7.222664 27 C 6.056670 12.022109 9.446069 8.642536 8.556415 28 C 6.763769 12.233662 9.302721 9.136623 9.067806 29 C 6.318063 11.301186 8.099763 8.410627 8.370151 30 C 5.010538 10.044405 6.896093 7.027390 7.002967 31 C 8.187781 13.542930 10.547900 10.561477 10.485234 32 H 8.292507 5.824110 5.459494 5.620213 6.150621 33 H 4.971039 6.043236 5.590880 2.744238 3.456964 34 H 4.758287 2.556755 4.535626 2.447693 1.986691 35 H 8.069293 2.589365 4.541899 6.110762 5.812241 36 H 3.758869 6.099495 2.204163 3.376442 3.655249 37 H 2.416028 9.179676 7.672415 5.200702 5.096883 38 H 4.386845 10.877470 8.813478 7.142576 7.049916 39 H 6.740794 12.875231 10.471423 9.423186 9.320741 40 H 7.154149 11.660833 8.233954 9.044429 9.016601 41 H 4.968122 9.379253 5.957608 6.602644 6.610175 42 H 4.912574 6.233853 2.330851 3.303515 4.067924 43 H 3.882240 6.730113 3.886251 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936247 6.025492 0.000000 10 N 15.555710 14.364396 13.522719 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525199 12 C 1.320996 2.207852 1.346929 6.788254 14.302694 13 C 3.595904 2.433339 1.441873 4.663499 12.100453 14 C 4.352422 3.394933 2.484013 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654583 12.075066 16 C 4.499627 3.864045 3.573963 5.583791 12.923927 17 C 5.218653 4.490829 4.566161 6.621077 13.709918 18 C 5.917935 4.712109 5.055643 6.865636 13.692092 19 C 5.901179 4.252338 4.626228 6.160216 12.928519 20 C 5.221902 3.514924 3.597800 5.056108 12.135397 21 C 5.776441 4.608962 3.770538 2.379186 9.932263 22 C 6.738633 5.839261 4.842325 1.342754 8.902517 23 C 8.441838 7.958104 6.792553 2.305603 7.773699 24 C 8.859978 8.015751 6.988505 1.337404 6.858202 25 C 10.282701 9.326118 8.353174 2.437233 5.387201 26 C 11.269238 10.485790 9.432583 3.716299 4.831590 27 C 12.589929 11.710392 10.701844 4.858515 3.508415 28 C 13.006006 11.901080 11.008364 5.060242 2.592687 29 C 12.168575 10.899028 10.105394 4.217046 3.509944 30 C 10.799786 9.576707 8.754407 2.832155 4.831429 31 C 14.410313 13.253560 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446263 33 H 2.151416 3.234425 2.133893 6.573024 13.986986 34 H 4.316013 4.223669 3.700133 5.788191 13.147791 35 H 6.750835 5.610066 6.065014 7.792663 14.367224 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153797 8.852144 7.634793 3.342288 7.711076 38 H 11.109294 10.540489 9.402624 4.075716 5.629975 39 H 13.381461 12.611278 11.554963 5.821335 3.491206 40 H 12.672856 11.249709 10.561482 4.855655 3.492995 41 H 10.215242 8.837867 8.121285 2.471389 5.649683 42 H 4.206828 2.499406 2.052540 4.768929 11.975266 43 H 3.976755 3.231227 2.076993 4.543454 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365871 3.996324 3.598175 2.565737 1.398679 17 C 4.873905 5.004231 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433042 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833291 5.512339 3.559483 2.568578 3.622752 23 C 8.808030 7.152504 5.610276 4.727246 5.849977 24 C 9.018853 7.590061 5.664516 4.791295 5.769114 25 C 10.383944 9.015160 6.985191 6.162139 7.046387 26 C 11.484774 9.975287 8.100322 7.294055 8.253679 27 C 12.753091 11.299503 9.337642 8.555291 9.451403 28 C 13.025692 11.746385 9.601141 8.841507 9.606341 29 C 12.072781 10.950254 8.687165 7.940258 8.597438 30 C 10.729055 9.580819 7.345787 6.566469 7.266098 31 C 14.400154 13.154464 10.974203 10.236582 10.960858 32 H 1.081825 3.133764 4.456681 5.287718 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186190 34 H 4.510021 3.769638 3.836549 2.794793 2.180940 35 H 6.059823 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898673 2.195615 2.671415 37 H 9.629047 7.864994 6.519941 5.672734 6.812824 38 H 11.451676 9.805074 8.141210 7.339035 8.390533 39 H 13.615638 12.079038 10.215517 9.441063 10.381710 40 H 12.469104 11.495901 9.143156 8.436068 8.970730 41 H 10.032715 9.047184 6.716832 5.958798 6.533070 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681522 4.983468 4.277764 3.001216 22 C 4.499340 5.668199 6.089959 5.494957 4.297068 23 C 6.443095 7.635045 8.235283 7.801062 6.666199 24 C 6.553118 7.636272 8.005432 7.403254 6.311130 25 C 7.860063 8.854183 9.104459 8.441205 7.427839 26 C 8.978179 10.009031 10.353562 9.760320 8.737648 27 C 10.205379 11.173356 11.427606 10.790042 9.824492 28 C 10.446547 11.313121 11.397095 10.665156 9.782324 29 C 9.509702 10.311776 10.280696 9.477074 8.637189 30 C 8.183617 9.042787 9.079132 8.294130 7.385330 31 C 11.806796 12.625499 12.648699 11.896918 11.066920 32 H 5.022103 5.272422 5.523190 5.428419 5.116994 33 H 4.326181 5.477191 6.377098 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692594 37 H 7.301789 8.500325 9.179472 8.815802 7.695212 38 H 9.019599 10.119030 10.601433 10.097379 9.031157 39 H 11.084455 12.076831 12.391935 11.797311 10.820105 40 H 9.928037 10.632408 10.461303 9.592836 8.845141 41 H 7.522074 8.312454 8.234547 7.375492 6.506914 42 H 4.065619 5.020519 5.103038 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223781 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109536 4.168272 3.798976 2.478794 1.402549 31 C 8.799526 7.748789 6.624676 5.695425 4.224410 32 H 6.611474 7.815833 9.848791 10.014918 11.360999 33 H 4.654333 5.272037 6.597472 7.208641 8.652885 34 H 3.878790 4.603144 6.249866 6.590053 7.960250 35 H 6.019943 7.085489 9.179688 8.917399 9.955681 36 H 1.085201 2.089218 4.458216 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715240 2.748223 2.168119 39 H 8.158198 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781380 4.074392 2.669588 2.150292 42 H 2.694859 3.885126 6.084213 5.896023 7.091705 43 H 2.764670 3.472118 5.189031 5.367193 6.681807 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745687 13.970245 12.973713 11.643851 33 H 9.498633 10.850572 11.413422 10.727883 9.359923 34 H 8.962748 10.244854 10.626519 9.803558 8.458159 35 H 11.200853 12.229467 12.146176 11.013156 9.865945 36 H 6.255095 7.328273 7.317860 6.226128 4.926101 37 H 2.887130 4.220888 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293288 9.444721 9.557060 8.540297 7.252828 43 H 7.687917 8.939127 9.300257 8.493922 7.168947 31 32 33 34 35 31 C 0.000000 32 H 15.331065 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013323 5.238454 3.875787 0.000000 35 H 13.354670 6.164878 7.358868 4.263599 0.000000 36 H 8.635676 6.801069 5.435324 4.512441 5.832503 37 H 6.602034 10.685241 7.203736 6.999244 10.108716 38 H 4.578058 12.489742 9.224857 8.874765 11.476881 39 H 2.673830 14.627297 11.563993 11.055373 13.195050 40 H 2.675627 13.320215 11.360384 10.322321 11.135882 41 H 4.595037 10.901781 8.938435 7.911317 9.007727 42 H 10.880826 4.589658 3.830965 4.538070 6.141137 43 H 10.675084 5.132819 2.758117 4.520725 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550292 6.335733 4.961976 4.307476 0.000000 41 H 4.118248 4.806558 4.304342 4.960324 2.477911 42 H 2.674516 7.057374 8.464770 10.376205 8.880188 43 H 3.312646 6.016607 7.648347 9.759136 9.028174 41 42 43 41 H 0.000000 42 H 6.517116 0.000000 43 H 6.661564 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149020 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987716712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3222 1001. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 -0.000000365 -0.000000038 -0.000000080 2 9 -0.000001369 0.000000842 0.000000609 3 9 0.000000116 -0.000000127 -0.000000098 4 8 -0.000000876 -0.000000080 -0.000000188 5 1 -0.000000931 0.000000181 0.000000020 6 7 -0.000001669 -0.000000558 -0.000000778 7 7 -0.000000927 -0.000000502 -0.000000669 8 7 -0.000000944 -0.000000525 -0.000000635 9 7 0.000000480 -0.000000016 0.000000100 10 7 0.000002590 0.000000203 0.000000612 11 6 -0.000001376 -0.000000553 -0.000000735 12 6 -0.000001368 -0.000000545 -0.000000756 13 6 -0.000000517 -0.000000474 -0.000000535 14 6 -0.000000509 -0.000000104 -0.000000197 15 6 -0.000000551 0.000000138 0.000000063 16 6 -0.000000951 0.000000400 0.000000232 17 6 -0.000001005 0.000000580 0.000000444 18 6 -0.000000661 0.000000564 0.000000471 19 6 -0.000000245 0.000000479 0.000000346 20 6 -0.000000208 0.000000109 0.000000120 21 6 -0.000000053 -0.000000081 -0.000000077 22 6 0.000000059 -0.000000028 -0.000000045 23 6 0.000000079 0.000000014 0.000000003 24 6 0.000000502 0.000000038 0.000000104 25 6 0.000000951 0.000000050 0.000000211 26 6 0.000000994 0.000000077 0.000000187 27 6 0.000001414 0.000000073 0.000000306 28 6 0.000001806 0.000000131 0.000000410 29 6 0.000001782 0.000000160 0.000000377 30 6 0.000001353 0.000000090 0.000000296 31 6 0.000002235 0.000000213 0.000000568 32 1 -0.000001493 -0.000000559 -0.000000777 33 1 -0.000001464 -0.000000527 -0.000000741 34 1 -0.000001227 0.000000396 0.000000198 35 1 -0.000000687 0.000000824 0.000000689 36 1 0.000000259 -0.000000082 -0.000000045 37 1 -0.000000001 0.000000027 0.000000015 38 1 0.000000678 0.000000043 0.000000143 39 1 0.000001429 0.000000106 0.000000336 40 1 0.000002077 0.000000167 0.000000483 41 1 0.000001319 0.000000093 0.000000298 42 1 -0.000000223 -0.000000548 -0.000000578 43 1 -0.000000499 -0.000000648 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000000731 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 0.000000016 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= -2.23D-11 DEPred=-1.14D-12 R= 1.96D+01 Trust test= 1.96D+01 RLast= 4.84D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 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 0.00343 0.00514 0.00572 0.00896 Eigenvalues --- 0.01154 0.01486 0.01526 0.01690 0.01789 Eigenvalues --- 0.01819 0.01856 0.01902 0.02035 0.02064 Eigenvalues --- 0.02073 0.02103 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02181 0.02201 0.02212 0.02265 Eigenvalues --- 0.02306 0.02361 0.02409 0.02474 0.02510 Eigenvalues --- 0.02526 0.03879 0.04689 0.04932 0.05298 Eigenvalues --- 0.05519 0.06270 0.06631 0.07084 0.07274 Eigenvalues --- 0.07531 0.08458 0.09369 0.11241 0.12674 Eigenvalues --- 0.14546 0.15689 0.15811 0.15908 0.15948 Eigenvalues --- 0.16000 0.16006 0.16012 0.16026 0.16079 Eigenvalues --- 0.16195 0.16289 0.18535 0.21204 0.22015 Eigenvalues --- 0.22603 0.22870 0.23063 0.23603 0.23751 Eigenvalues --- 0.23889 0.24141 0.24198 0.24749 0.25025 Eigenvalues --- 0.25129 0.25330 0.25372 0.25817 0.26214 Eigenvalues --- 0.27449 0.28401 0.31697 0.32838 0.34224 Eigenvalues --- 0.34388 0.34728 0.34977 0.35235 0.35324 Eigenvalues --- 0.35355 0.35384 0.35447 0.35557 0.35808 Eigenvalues --- 0.35861 0.35947 0.36405 0.36768 0.39775 Eigenvalues --- 0.40293 0.40863 0.41469 0.41673 0.42392 Eigenvalues --- 0.42889 0.43519 0.44788 0.45560 0.45760 Eigenvalues --- 0.46545 0.46562 0.46770 0.47344 0.48493 Eigenvalues --- 0.49103 0.50199 0.51561 0.51726 0.52224 Eigenvalues --- 0.53495 0.54101 0.54268 0.55980 0.57253 Eigenvalues --- 0.59628 0.65013 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.22071808D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.10481 -0.10481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 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 0.000002 0.000004 YES Predicted change in Energy=-1.804059D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190589 5.354110 7.722194 2 9 0 -0.344612 7.429147 1.436338 3 9 0 2.935302 10.161329 4.811834 4 8 0 2.705948 5.928595 5.037246 5 1 0 1.759603 5.737556 4.981065 6 7 0 5.192518 6.072611 1.650346 7 7 0 4.919221 8.139576 2.530220 8 7 0 4.746488 7.191458 3.479078 9 7 0 1.871244 7.726630 8.747200 10 7 0 -0.085110 9.145816 15.957063 11 6 0 5.184455 7.418015 1.456088 12 6 0 4.908877 5.969432 2.936398 13 6 0 4.399278 7.547551 4.832459 14 6 0 2.894548 7.320997 5.129490 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188530 7.401949 3.214821 17 6 0 0.434579 8.117096 2.295672 18 6 0 0.418780 9.513246 2.279175 19 6 0 1.253104 10.205499 3.141721 20 6 0 2.035545 9.495658 4.013513 21 6 0 2.541440 7.843364 6.467345 22 6 0 2.191614 7.121822 7.591969 23 6 0 1.765916 5.502190 9.344342 24 6 0 1.638465 6.848874 9.729039 25 6 0 1.271395 7.318901 11.074010 26 6 0 1.087349 6.426586 12.139289 27 6 0 0.738438 6.892053 13.397512 28 6 0 0.569003 8.267550 13.606997 29 6 0 0.752832 9.169307 12.548689 30 6 0 1.101138 8.693356 11.295431 31 6 0 0.208388 8.751763 14.903183 32 1 0 5.385834 7.880636 0.499128 33 1 0 4.813266 5.058829 3.509648 34 1 0 1.163268 6.319356 3.177504 35 1 0 -0.289919 10.011594 1.617406 36 1 0 2.551160 8.921211 6.593090 37 1 0 1.619568 4.619122 9.951750 38 1 0 1.218607 5.359182 12.000000 39 1 0 0.598118 6.196837 14.217742 40 1 0 0.621605 10.233134 12.713714 41 1 0 1.244513 9.382788 10.471183 42 1 0 4.654368 8.595576 4.973363 43 1 0 4.976512 6.932561 5.526995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088371 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801173 4.455815 4.580467 0.967069 0.000000 6 N 6.811400 5.704892 5.639827 4.204148 4.794878 7 N 6.493139 5.423027 3.637195 4.009014 4.664710 8 N 5.283228 5.490773 3.725154 2.861208 3.645720 9 N 2.604125 7.645078 4.748377 4.206355 4.260593 10 N 9.347133 14.624149 11.591819 11.721046 11.640091 11 C 7.244793 5.529113 4.883185 4.602832 5.194132 12 C 5.538191 5.655095 4.998426 3.044359 3.761962 13 C 4.247359 5.835422 2.995912 2.351664 3.204068 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532691 16 C 5.051156 2.348247 3.635360 2.791875 2.493180 17 C 6.337571 1.348654 4.094335 4.179101 3.824818 18 C 7.075604 2.374155 3.628671 5.068315 4.832582 19 C 6.737625 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814801 2.875553 2.395535 2.693460 22 C 1.772503 6.664734 4.185788 2.866171 2.986577 23 C 1.683341 8.408568 6.604443 4.429058 4.369625 24 C 2.562535 8.546239 6.069024 4.898914 4.877803 25 C 3.992491 9.772837 7.075509 6.358727 6.313713 26 C 4.677400 10.844759 8.429403 7.301156 7.222663 27 C 6.056669 12.022111 9.446070 8.642534 8.556414 28 C 6.763769 12.233664 9.302723 9.136622 9.067806 29 C 6.318063 11.301189 8.099766 8.410627 8.370151 30 C 5.010538 10.044408 6.896095 7.027389 7.002968 31 C 8.187781 13.542933 10.547903 10.561477 10.485234 32 H 8.292504 5.824107 5.459497 5.620211 6.150618 33 H 4.971034 6.043238 5.590881 2.744237 3.456963 34 H 4.758287 2.556755 4.535625 2.447693 1.986690 35 H 8.069295 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099496 2.204162 3.376442 3.655249 37 H 2.416028 9.179677 7.672415 5.200701 5.096883 38 H 4.386844 10.877470 8.813478 7.142574 7.049915 39 H 6.740793 12.875232 10.471424 9.423184 9.320740 40 H 7.154149 11.660837 8.233957 9.044429 9.016602 41 H 4.968123 9.379257 5.957610 6.602645 6.610176 42 H 4.912574 6.233852 2.330850 3.303515 4.067924 43 H 3.882239 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936247 6.025491 0.000000 10 N 15.555709 14.364399 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525201 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433339 1.441873 4.663499 12.100454 14 C 4.352421 3.394933 2.484013 3.781470 11.377375 15 C 4.510344 3.316504 2.958772 4.654584 12.075068 16 C 4.499627 3.864043 3.573963 5.583792 12.923929 17 C 5.218654 4.490827 4.566160 6.621079 13.709921 18 C 5.917936 4.712108 5.055643 6.865639 13.692097 19 C 5.901181 4.252339 4.626228 6.160218 12.928524 20 C 5.221904 3.514926 3.597801 5.056110 12.135400 21 C 5.776440 4.608963 3.770538 2.379186 9.932265 22 C 6.738631 5.839260 4.842323 1.342754 8.902518 23 C 8.441834 7.958102 6.792551 2.305603 7.773698 24 C 8.859975 8.015751 6.988503 1.337404 6.858202 25 C 10.282698 9.326118 8.353173 2.437233 5.387201 26 C 11.269234 10.485790 9.432581 3.716299 4.831590 27 C 12.589926 11.710393 10.701843 4.858515 3.508415 28 C 13.006004 11.901082 11.008364 5.060242 2.592687 29 C 12.168575 10.899030 10.105395 4.217046 3.509945 30 C 10.799785 9.576709 8.754407 2.832155 4.831430 31 C 14.410312 13.253563 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316011 4.223667 3.700132 5.788192 13.147792 35 H 6.750835 5.610064 6.065014 7.792666 14.367229 36 H 6.286654 4.767135 4.184326 2.555288 9.730588 37 H 9.153792 8.852142 7.634790 3.342288 7.711075 38 H 11.109289 10.540487 9.402621 4.075715 5.629975 39 H 13.381457 12.611278 11.554962 5.821335 3.491206 40 H 12.672857 11.249712 10.561484 4.855655 3.492996 41 H 10.215243 8.837870 8.121286 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768930 11.975269 43 H 3.976755 3.231227 2.076993 4.543452 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791068 2.563593 1.563987 0.000000 16 C 4.365870 3.996325 3.598174 2.565737 1.398679 17 C 4.873904 5.004232 4.741151 3.836111 2.398280 18 C 5.270590 5.757736 5.121287 4.365739 2.801767 19 C 5.105580 5.599205 4.452156 3.868580 2.433043 20 C 4.557703 4.674450 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833290 5.512337 3.559483 2.568577 3.622752 23 C 8.808027 7.152500 5.610274 4.727245 5.849977 24 C 9.018851 7.590058 5.664515 4.791294 5.769114 25 C 10.383943 9.015157 6.985190 6.162139 7.046388 26 C 11.484772 9.975283 8.100321 7.294055 8.253680 27 C 12.753090 11.299500 9.337642 8.555291 9.451403 28 C 13.025693 11.746383 9.601141 8.841507 9.606342 29 C 12.072783 10.950253 8.687166 7.940259 8.597440 30 C 10.729056 9.580818 7.345788 6.566470 7.266099 31 C 14.400155 13.154463 10.974204 10.236583 10.960860 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510019 3.769638 3.836548 2.794793 2.180940 35 H 6.059822 6.716122 6.196503 5.451135 3.887484 36 H 5.965118 5.257682 2.898673 2.195615 2.671416 37 H 9.629044 7.864989 6.519940 5.672733 6.812824 38 H 11.451673 9.805069 8.141208 7.339034 8.390532 39 H 13.615637 12.079034 10.215516 9.441062 10.381710 40 H 12.469107 11.495901 9.143158 8.436069 8.970732 41 H 10.032717 9.047184 6.716833 5.958799 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681523 4.983469 4.277764 3.001216 22 C 4.499341 5.668201 6.089961 5.494958 4.297068 23 C 6.443095 7.635046 8.235285 7.801063 6.666200 24 C 6.553119 7.636274 8.005434 7.403256 6.311131 25 C 7.860064 8.854185 9.104461 8.441208 7.427840 26 C 8.978179 10.009033 10.353565 9.760322 8.737649 27 C 10.205379 11.173357 11.427609 10.790044 9.824494 28 C 10.446549 11.313124 11.397099 10.665160 9.782327 29 C 9.509704 10.311779 10.280700 9.477078 8.637192 30 C 8.183619 9.042789 9.079136 8.294134 7.385332 31 C 11.806797 12.625501 12.648703 11.896922 11.066923 32 H 5.022101 5.272421 5.523189 5.428420 5.116995 33 H 4.326182 5.477192 6.377099 6.268838 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857399 4.848445 3.904651 2.692595 37 H 7.301789 8.500326 9.179474 8.815804 7.695213 38 H 9.019599 10.119030 10.601434 10.097380 9.031157 39 H 11.084455 12.076833 12.391937 11.797314 10.820106 40 H 9.928039 10.632412 10.461308 9.592841 8.845145 41 H 7.522077 8.312458 8.234552 7.375496 6.506917 42 H 4.065618 5.020517 5.103036 4.185136 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265554 2.794515 29 C 6.476108 5.552600 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611474 7.815832 9.848788 10.014918 11.360999 33 H 4.654332 5.272034 6.597467 7.208637 8.652881 34 H 3.878791 4.603145 6.249866 6.590054 7.960250 35 H 6.019944 7.085491 9.179690 8.917402 9.955685 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958009 6.194955 5.919792 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885126 6.084213 5.896024 7.091706 43 H 2.764669 3.472116 5.189029 5.367191 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493382 13.745687 13.970247 12.973716 11.643853 33 H 9.498628 10.850567 11.413418 10.727880 9.359920 34 H 8.962748 10.244854 10.626520 9.803559 8.458160 35 H 11.200856 12.229471 12.146181 11.013161 9.865950 36 H 6.255095 7.328274 7.317862 6.226129 4.926103 37 H 2.887129 4.220887 5.270251 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293289 9.444723 9.557062 8.540299 7.252830 43 H 7.687915 8.939125 9.300256 8.493921 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831808 4.165772 0.000000 34 H 12.013323 5.238451 3.875788 0.000000 35 H 13.354675 6.164877 7.358869 4.263599 0.000000 36 H 8.635678 6.801070 5.435323 4.512441 5.832504 37 H 6.602033 10.685237 7.203730 6.999244 10.108718 38 H 4.578058 12.489739 9.224851 8.874764 11.476883 39 H 2.673830 14.627296 11.563988 11.055372 13.195054 40 H 2.675627 13.320219 11.360382 10.322323 11.135888 41 H 4.595037 10.901784 8.938434 7.911319 9.007733 42 H 10.880830 4.589658 3.830965 4.538069 6.141134 43 H 10.675083 5.132820 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214450 0.000000 39 H 8.328979 4.661677 2.450520 0.000000 40 H 6.550294 6.335733 4.961976 4.307476 0.000000 41 H 4.118250 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057375 8.464770 10.376206 8.880191 43 H 3.312645 6.016604 7.648344 9.759135 9.028174 41 42 43 41 H 0.000000 42 H 6.517119 0.000000 43 H 6.661563 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149021 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988005463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2423 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000364 -0.000000056 -0.000000067 2 9 -0.000001380 0.000000850 0.000000618 3 9 0.000000141 -0.000000109 -0.000000104 4 8 -0.000000873 -0.000000070 -0.000000218 5 1 -0.000000937 0.000000168 0.000000034 6 7 -0.000001659 -0.000000497 -0.000000869 7 7 -0.000000905 -0.000000548 -0.000000570 8 7 -0.000000943 -0.000000512 -0.000000632 9 7 0.000000515 -0.000000009 0.000000017 10 7 0.000002681 0.000000303 0.000000589 11 6 -0.000001352 -0.000000543 -0.000000766 12 6 -0.000001417 -0.000000532 -0.000000746 13 6 -0.000000518 -0.000000518 -0.000000553 14 6 -0.000000449 -0.000000092 -0.000000147 15 6 -0.000000530 0.000000114 0.000000081 16 6 -0.000000952 0.000000379 0.000000199 17 6 -0.000000999 0.000000595 0.000000406 18 6 -0.000000683 0.000000603 0.000000528 19 6 -0.000000287 0.000000434 0.000000325 20 6 -0.000000207 0.000000157 0.000000109 21 6 -0.000000042 -0.000000089 -0.000000074 22 6 0.000000023 -0.000000006 0.000000027 23 6 0.000000047 0.000000016 -0.000000005 24 6 0.000000488 0.000000000 0.000000083 25 6 0.000000934 0.000000080 0.000000189 26 6 0.000000954 0.000000052 0.000000253 27 6 0.000001395 0.000000139 0.000000340 28 6 0.000001806 0.000000126 0.000000415 29 6 0.000001781 0.000000121 0.000000415 30 6 0.000001344 0.000000093 0.000000305 31 6 0.000002190 0.000000097 0.000000514 32 1 -0.000001485 -0.000000550 -0.000000763 33 1 -0.000001470 -0.000000549 -0.000000749 34 1 -0.000001227 0.000000390 0.000000192 35 1 -0.000000696 0.000000822 0.000000705 36 1 0.000000262 -0.000000098 -0.000000047 37 1 -0.000000002 0.000000021 0.000000013 38 1 0.000000681 0.000000041 0.000000154 39 1 0.000001440 0.000000121 0.000000321 40 1 0.000002093 0.000000166 0.000000475 41 1 0.000001325 0.000000091 0.000000289 42 1 -0.000000214 -0.000000549 -0.000000549 43 1 -0.000000511 -0.000000651 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000095 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 Trust test= 0.00D+00 RLast= 6.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -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 --- 0.00039 0.00330 0.00506 0.00613 0.00858 Eigenvalues --- 0.01168 0.01511 0.01541 0.01694 0.01773 Eigenvalues --- 0.01803 0.01861 0.01887 0.02035 0.02066 Eigenvalues --- 0.02069 0.02110 0.02128 0.02133 0.02172 Eigenvalues --- 0.02172 0.02198 0.02201 0.02212 0.02240 Eigenvalues --- 0.02305 0.02367 0.02421 0.02481 0.02516 Eigenvalues --- 0.02538 0.03882 0.04683 0.04942 0.05349 Eigenvalues --- 0.05505 0.06202 0.06641 0.07106 0.07286 Eigenvalues --- 0.07611 0.08492 0.09372 0.11409 0.12777 Eigenvalues --- 0.14793 0.15607 0.15829 0.15907 0.15961 Eigenvalues --- 0.16001 0.16006 0.16013 0.16025 0.16087 Eigenvalues --- 0.16175 0.16325 0.18707 0.20809 0.22023 Eigenvalues --- 0.22597 0.22948 0.23064 0.23508 0.23746 Eigenvalues --- 0.23906 0.24164 0.24188 0.24714 0.24987 Eigenvalues --- 0.25146 0.25344 0.25477 0.25895 0.26415 Eigenvalues --- 0.27449 0.28395 0.32054 0.33418 0.34315 Eigenvalues --- 0.34383 0.34831 0.34980 0.35246 0.35324 Eigenvalues --- 0.35353 0.35384 0.35447 0.35559 0.35809 Eigenvalues --- 0.35864 0.36021 0.36345 0.37051 0.39776 Eigenvalues --- 0.40177 0.40566 0.41308 0.41710 0.42416 Eigenvalues --- 0.42989 0.43625 0.44757 0.45567 0.45790 Eigenvalues --- 0.46473 0.46563 0.46743 0.47257 0.48461 Eigenvalues --- 0.49140 0.50469 0.51431 0.51781 0.52215 Eigenvalues --- 0.53544 0.54074 0.54231 0.56035 0.57407 Eigenvalues --- 0.59772 0.65855 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.52469022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.93445404D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 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0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88463 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000361 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.843495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190612 5.354094 7.722205 2 9 0 -0.344638 7.429098 1.436383 3 9 0 2.935295 10.161315 4.811834 4 8 0 2.705984 5.928577 5.037252 5 1 0 1.759641 5.737528 4.981073 6 7 0 5.192514 6.072677 1.650305 7 7 0 4.919222 8.139623 2.530223 8 7 0 4.746496 7.191486 3.479063 9 7 0 1.871254 7.726616 8.747201 10 7 0 -0.085116 9.145858 15.957043 11 6 0 5.184449 7.418084 1.456075 12 6 0 4.908883 5.969471 2.936358 13 6 0 4.399294 7.547553 4.832453 14 6 0 2.894570 7.320982 5.129494 15 6 0 2.003240 8.103114 4.109758 16 6 0 1.188528 7.401917 3.214845 17 6 0 0.434559 8.117055 2.295704 18 6 0 0.418748 9.513206 2.279206 19 6 0 1.253077 10.205467 3.141740 20 6 0 2.035536 9.495634 4.013523 21 6 0 2.541462 7.843347 6.467351 22 6 0 2.191633 7.121805 7.591973 23 6 0 1.765926 5.502178 9.344349 24 6 0 1.638468 6.848863 9.729041 25 6 0 1.271389 7.318897 11.074007 26 6 0 1.087241 6.426583 12.139270 27 6 0 0.738329 6.892061 13.397488 28 6 0 0.568992 8.267568 13.606985 29 6 0 0.752921 9.169324 12.548694 30 6 0 1.101229 8.693363 11.295441 31 6 0 0.208379 8.751793 14.903167 32 1 0 5.385822 7.880724 0.499122 33 1 0 4.813277 5.058856 3.509590 34 1 0 1.163275 6.319324 3.177530 35 1 0 -0.289964 10.011547 1.617445 36 1 0 2.551179 8.921194 6.593095 37 1 0 1.619583 4.619110 9.951759 38 1 0 1.218415 5.359171 11.999971 39 1 0 0.597930 6.196845 14.217704 40 1 0 0.621772 10.233160 12.713729 41 1 0 1.244681 9.382795 10.471206 42 1 0 4.654377 8.595578 4.973372 43 1 0 4.976539 6.932557 5.526973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088350 0.000000 3 F 5.668702 5.442117 0.000000 4 O 2.793674 4.952183 4.244934 0.000000 5 H 2.801172 4.455809 4.580469 0.967069 0.000000 6 N 6.811443 5.704884 5.639793 4.204165 4.794888 7 N 6.493163 5.423058 3.637163 4.009032 4.664727 8 N 5.283257 5.490778 3.725132 2.861219 3.645727 9 N 2.604125 7.645048 4.748374 4.206357 4.260593 10 N 9.347137 14.624097 11.591796 11.721049 11.640093 11 C 7.244826 5.529133 4.883148 4.602852 5.194149 12 C 5.538233 5.655080 4.998401 3.044370 3.761965 13 C 4.247377 5.835428 2.995909 2.351664 3.204067 14 C 3.329618 4.913576 2.858331 1.408142 1.953821 15 C 4.543346 3.621293 2.365973 2.466314 2.532691 16 C 5.051144 2.348247 3.635360 2.791876 2.493175 17 C 6.337554 1.348654 4.094336 4.179102 3.824813 18 C 7.075589 2.374155 3.628671 5.068316 4.832579 19 C 6.737615 3.628934 2.370869 4.898540 4.858213 20 C 5.561540 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814793 2.875555 2.395536 2.693462 22 C 1.772502 6.664713 4.185789 2.866174 2.986577 23 C 1.683341 8.408534 6.604443 4.429065 4.369624 24 C 2.562535 8.546202 6.069022 4.898918 4.877802 25 C 3.992493 9.772794 7.075503 6.358732 6.313713 26 C 4.677405 10.844681 8.429403 7.301164 7.222652 27 C 6.056674 12.022033 9.446065 8.642541 8.556405 28 C 6.763772 12.233614 9.302707 9.136627 9.067807 29 C 6.318064 11.301172 8.099741 8.410628 8.370162 30 C 5.010538 10.044398 6.896075 7.027391 7.002979 31 C 8.187785 13.542881 10.547883 10.561480 10.485236 32 H 8.292536 5.824139 5.459456 5.620234 6.150639 33 H 4.971083 6.043205 5.590862 2.744239 3.456957 34 H 4.758274 2.556755 4.535626 2.447693 1.986682 35 H 8.069276 2.589365 4.541899 6.110763 5.812238 36 H 3.758869 6.099491 2.204164 3.376442 3.655253 37 H 2.416027 9.179642 7.672416 5.200707 5.096881 38 H 4.386852 10.877368 8.813489 7.142587 7.049894 39 H 6.740799 12.875134 10.471423 9.423193 9.320725 40 H 7.154149 11.660842 8.233923 9.044427 9.016619 41 H 4.968120 9.379281 5.957581 6.602643 6.610198 42 H 4.912580 6.233869 2.330852 3.303514 4.067924 43 H 3.882264 6.730112 3.886255 2.530458 3.474843 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008259 6.936245 6.025500 0.000000 10 N 15.555725 14.364380 13.522723 7.604174 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525193 12 C 1.320996 2.207852 1.346929 6.788272 14.302717 13 C 3.595904 2.433339 1.441873 4.663507 12.100455 14 C 4.352421 3.394938 2.484013 3.781470 11.377369 15 C 4.510328 3.316507 2.958766 4.654572 12.075045 16 C 4.499619 3.864064 3.573965 5.583772 12.923897 17 C 5.218636 4.490847 4.566160 6.621053 13.709875 18 C 5.917905 4.712112 5.055634 6.865612 13.692044 19 C 5.901143 4.252326 4.626212 6.160198 12.928478 20 C 5.221873 3.514910 3.597784 5.056097 12.135369 21 C 5.776441 4.608958 3.770538 2.379185 9.932256 22 C 6.738648 5.839265 4.842335 1.342754 8.902515 23 C 8.441877 7.958122 6.792580 2.305603 7.773704 24 C 8.860004 8.015759 6.988523 1.337404 6.858203 25 C 10.282726 9.326121 8.353189 2.437232 5.387201 26 C 11.269290 10.485817 9.432624 3.716301 4.831591 27 C 12.589975 11.710411 10.701879 4.858516 3.508416 28 C 13.006026 11.901073 11.008374 5.060239 2.592687 29 C 12.168570 10.898996 10.105379 4.217040 3.509943 30 C 10.799781 9.576678 8.754392 2.832149 4.831428 31 C 14.410330 13.253548 12.391094 6.458488 1.162790 32 H 2.152121 2.100027 3.124714 8.966980 16.446247 33 H 2.151416 3.234425 2.133893 6.573052 13.987028 34 H 4.316019 4.223699 3.700143 5.788173 13.147766 35 H 6.750803 5.610069 6.065005 7.792637 14.367166 36 H 6.286642 4.767118 4.184316 2.555286 9.730573 37 H 9.153842 8.852165 7.634821 3.342288 7.711088 38 H 11.109371 10.540541 9.402691 4.075722 5.629975 39 H 13.381522 12.611311 11.555013 5.821337 3.491208 40 H 12.672831 11.249656 10.561447 4.855647 3.492994 41 H 10.215213 8.837814 8.121244 2.471380 5.649682 42 H 4.206827 2.499403 2.052539 4.768926 11.975251 43 H 3.976757 3.231224 2.076993 4.543477 11.802771 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518968 0.000000 14 C 4.329779 3.270151 1.550408 0.000000 15 C 4.198976 3.791050 2.563594 1.563989 0.000000 16 C 4.365881 3.996311 3.598178 2.565738 1.398679 17 C 4.873910 5.004211 4.741155 3.836111 2.398280 18 C 5.270578 5.757709 5.121290 4.365739 2.801766 19 C 5.105551 5.599175 4.452157 3.868581 2.433042 20 C 4.557677 4.674424 3.170650 2.590839 1.396216 21 C 5.681471 4.645858 2.492373 1.478989 2.432160 22 C 6.833299 5.512357 3.559492 2.568578 3.622745 23 C 8.808057 7.152545 5.610294 4.727249 5.849968 24 C 9.018867 7.590091 5.664530 4.791296 5.769102 25 C 10.383954 9.015190 6.985204 6.162139 7.046372 26 C 11.484809 9.975344 8.100360 7.294062 8.253657 27 C 12.753119 11.299555 9.337674 8.555295 9.451379 28 C 13.025694 11.746412 9.601148 8.841504 9.606322 29 C 12.072758 10.950255 8.687149 7.940249 8.597426 30 C 10.729034 9.580819 7.345770 6.566461 7.266089 31 C 14.400151 13.154489 10.974208 10.236578 10.960838 32 H 1.081825 3.133764 4.456680 5.287721 4.952576 33 H 3.149706 1.080257 2.848677 3.379754 4.186170 34 H 4.510047 3.769634 3.836553 2.794793 2.180940 35 H 6.059809 6.716094 6.196506 5.451136 3.887483 36 H 5.965101 5.257676 2.898668 2.195614 2.671414 37 H 9.629080 7.865038 6.519959 5.672737 6.812815 38 H 11.451738 9.805157 8.141273 7.339050 8.390508 39 H 13.615681 12.079106 10.215563 9.441070 10.381682 40 H 12.469060 11.495883 9.143121 8.436054 8.970722 41 H 10.032670 9.047160 6.716788 5.958783 6.533071 42 H 3.746845 3.333262 1.087787 2.178507 2.831409 43 H 4.105019 2.764670 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722960 2.371111 1.369712 0.000000 21 C 3.550223 4.681516 4.983463 4.277761 3.001214 22 C 4.499326 5.668183 6.089944 5.494947 4.297061 23 C 6.443075 7.635019 8.235258 7.801045 6.666190 24 C 6.553096 7.636243 8.005403 7.403233 6.311117 25 C 7.860038 8.854148 9.104423 8.441178 7.427822 26 C 8.978134 10.008969 10.353501 9.760277 8.737625 27 C 10.205335 11.173294 11.427543 10.789996 9.824466 28 C 10.446519 11.313081 11.397051 10.665120 9.782301 29 C 9.509691 10.311762 10.280677 9.477054 8.637171 30 C 8.183611 9.042779 9.079120 8.294116 7.385316 31 C 11.806766 12.625457 12.648652 11.896879 11.066894 32 H 5.022119 5.272434 5.523180 5.428391 5.116968 33 H 4.326155 5.477159 6.377065 6.268807 5.258783 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946846 4.857395 4.848441 3.904648 2.692593 37 H 7.301769 8.500299 9.179447 8.815786 7.695203 38 H 9.019542 10.118950 10.601356 10.097329 9.031133 39 H 11.084400 12.076754 12.391856 11.797257 10.820075 40 H 9.928038 10.632412 10.461301 9.592825 8.845125 41 H 7.522088 8.312474 8.234564 7.375496 6.506908 42 H 4.065631 5.020533 5.103050 4.185147 2.930826 43 H 4.462652 5.698572 6.162889 5.501404 4.184423 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807226 3.606973 2.556707 1.471263 0.000000 26 C 6.024338 4.730848 3.021046 2.508261 1.401756 27 C 7.223783 5.989063 4.406321 3.777515 2.421757 28 C 7.419231 6.334517 5.220163 4.265555 2.794515 29 C 6.476097 5.552595 4.974129 3.757550 2.422311 30 C 5.109526 4.168267 3.798979 2.478794 1.402549 31 C 8.799520 7.748788 6.624681 5.695426 4.224411 32 H 6.611469 7.815839 9.848816 10.014929 11.361003 33 H 4.654340 5.272061 6.597523 7.208683 8.652928 34 H 3.878784 4.603131 6.249846 6.590032 7.960226 35 H 6.019937 7.085472 9.179659 8.917365 9.955639 36 H 1.085200 2.089218 4.458216 3.868043 4.927859 37 H 4.835976 3.487021 1.081745 2.240928 2.944406 38 H 6.207372 4.846078 2.715243 2.748227 2.168120 39 H 8.158203 6.877191 5.059285 4.653595 3.405199 40 H 6.957992 6.194947 5.919796 4.625527 3.406408 41 H 4.481340 3.781372 4.074394 2.669586 2.150292 42 H 2.694853 3.885124 6.084219 5.896025 7.091705 43 H 2.764678 3.472137 5.189063 5.367224 6.681839 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409940 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452427 3.717026 32 H 12.493412 13.745708 13.970239 12.973683 11.643823 33 H 9.498705 10.850640 11.413465 10.727900 9.359937 34 H 8.962704 10.244811 10.626494 9.803551 8.458156 35 H 11.200779 12.229390 12.146124 11.013135 9.865933 36 H 6.255098 7.328272 7.317851 6.226111 4.926086 37 H 2.887135 4.220896 5.270262 5.310332 4.321309 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145542 1.084093 42 H 8.293316 9.444742 9.557052 8.540261 7.252792 43 H 7.687984 8.939187 9.300286 8.493918 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331053 0.000000 33 H 12.831854 4.165772 0.000000 34 H 12.013297 5.238486 3.875765 0.000000 35 H 13.354614 6.164868 7.358833 4.263599 0.000000 36 H 8.635665 6.801050 5.435323 4.512437 5.832499 37 H 6.602046 10.685271 7.203791 6.999223 10.108686 38 H 4.578058 12.489797 9.224955 8.874706 11.476788 39 H 2.673831 14.627332 11.564078 11.055319 13.194955 40 H 2.675627 13.320163 11.360383 10.322327 11.135883 41 H 4.595036 10.901730 8.938424 7.911334 9.007750 42 H 10.880815 4.589655 3.830967 4.538081 6.141149 43 H 10.675110 5.132818 2.758123 4.520721 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610490 2.214452 0.000000 39 H 8.328981 4.661685 2.450519 0.000000 40 H 6.550269 6.335744 4.961976 4.307476 0.000000 41 H 4.118223 4.806565 4.304342 4.960324 2.477911 42 H 2.674504 7.057380 8.464825 10.376241 8.880130 43 H 3.312652 6.016636 7.648446 9.759216 9.028146 41 42 43 41 H 0.000000 42 H 6.517049 0.000000 43 H 6.661521 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5992184633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000083 -0.000051 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3025 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2904 229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000394 0.000000005 -0.000000107 2 9 -0.000001291 0.000000893 0.000000596 3 9 0.000000147 -0.000000206 -0.000000186 4 8 -0.000000623 -0.000000216 -0.000000257 5 1 -0.000001142 0.000000219 0.000000034 6 7 -0.000001483 -0.000000672 -0.000000856 7 7 -0.000001086 -0.000000590 -0.000000762 8 7 -0.000000722 -0.000000642 -0.000000706 9 7 0.000000517 -0.000000007 -0.000000123 10 7 0.000002549 0.000000091 0.000000513 11 6 -0.000001407 -0.000000383 -0.000000632 12 6 -0.000001612 -0.000000392 -0.000000646 13 6 -0.000000725 -0.000000496 -0.000000377 14 6 -0.000000467 0.000000268 -0.000000343 15 6 -0.000000363 -0.000000310 0.000000513 16 6 -0.000001014 0.000000498 0.000000147 17 6 -0.000001055 0.000000773 0.000000418 18 6 -0.000000465 0.000000392 0.000000456 19 6 -0.000000383 0.000000364 0.000000273 20 6 -0.000000261 0.000000423 0.000000145 21 6 -0.000000088 -0.000000226 -0.000000351 22 6 0.000000077 0.000000118 0.000000207 23 6 0.000000179 -0.000000016 -0.000000085 24 6 0.000000387 -0.000000027 0.000000417 25 6 0.000001016 0.000000110 0.000000158 26 6 0.000001045 0.000000136 0.000000128 27 6 0.000001421 0.000000345 0.000000304 28 6 0.000001840 -0.000000035 0.000000318 29 6 0.000001743 0.000000086 0.000000543 30 6 0.000001355 0.000000024 0.000000220 31 6 0.000002251 0.000000370 0.000000711 32 1 -0.000001473 -0.000000604 -0.000000853 33 1 -0.000001493 -0.000000547 -0.000000709 34 1 -0.000001277 0.000000357 0.000000177 35 1 -0.000000768 0.000000826 0.000000720 36 1 0.000000258 -0.000000020 0.000000003 37 1 -0.000000036 -0.000000027 0.000000085 38 1 0.000000687 -0.000000049 0.000000064 39 1 0.000001418 0.000000087 0.000000354 40 1 0.000002043 0.000000165 0.000000488 41 1 0.000001300 0.000000107 0.000000262 42 1 -0.000000180 -0.000000515 -0.000000647 43 1 -0.000000426 -0.000000674 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000106 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= 2.18D-11 DEPred=-1.84D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -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 --- 0.00045 0.00297 0.00533 0.00614 0.00866 Eigenvalues --- 0.01159 0.01513 0.01528 0.01694 0.01791 Eigenvalues --- 0.01825 0.01866 0.01907 0.02027 0.02066 Eigenvalues --- 0.02069 0.02107 0.02128 0.02133 0.02172 Eigenvalues --- 0.02174 0.02193 0.02201 0.02212 0.02274 Eigenvalues --- 0.02305 0.02366 0.02427 0.02476 0.02515 Eigenvalues --- 0.02518 0.03915 0.04688 0.04931 0.05353 Eigenvalues --- 0.05539 0.06269 0.06645 0.07047 0.07285 Eigenvalues --- 0.07591 0.08459 0.09352 0.11396 0.12677 Eigenvalues --- 0.14735 0.15728 0.15821 0.15915 0.15956 Eigenvalues --- 0.16000 0.16006 0.16011 0.16033 0.16083 Eigenvalues --- 0.16209 0.16354 0.18690 0.20949 0.22019 Eigenvalues --- 0.22652 0.22902 0.23074 0.23587 0.23773 Eigenvalues --- 0.23927 0.24160 0.24235 0.24737 0.25017 Eigenvalues --- 0.25161 0.25342 0.25543 0.25935 0.26493 Eigenvalues --- 0.27473 0.28403 0.31806 0.33238 0.34309 Eigenvalues --- 0.34390 0.34788 0.34980 0.35237 0.35324 Eigenvalues --- 0.35357 0.35389 0.35446 0.35561 0.35808 Eigenvalues --- 0.35868 0.35998 0.36416 0.36948 0.39781 Eigenvalues --- 0.40506 0.40876 0.41310 0.41711 0.42437 Eigenvalues --- 0.42955 0.43659 0.44796 0.45579 0.45769 Eigenvalues --- 0.46536 0.46558 0.46784 0.47292 0.48476 Eigenvalues --- 0.49103 0.50238 0.51485 0.51962 0.52204 Eigenvalues --- 0.53519 0.54102 0.54238 0.56046 0.57509 Eigenvalues --- 0.59741 0.65807 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.06241235D-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: 0.35797 0.64203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82749 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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-0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00125 0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.898217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190595 5.354100 7.722199 2 9 0 -0.344632 7.429129 1.436371 3 9 0 2.935310 10.161319 4.811834 4 8 0 2.705969 5.928583 5.037248 5 1 0 1.759625 5.737541 4.981067 6 7 0 5.192515 6.072645 1.650319 7 7 0 4.919224 8.139599 2.530220 8 7 0 4.746495 7.191469 3.479068 9 7 0 1.871252 7.726622 8.747199 10 7 0 -0.085114 9.145841 15.957050 11 6 0 5.184453 7.418051 1.456079 12 6 0 4.908879 5.969450 2.936372 13 6 0 4.399291 7.547546 4.832455 14 6 0 2.894565 7.320987 5.129492 15 6 0 2.003242 8.103125 4.109756 16 6 0 1.188528 7.401935 3.214838 17 6 0 0.434566 8.117080 2.295697 18 6 0 0.418762 9.513230 2.279203 19 6 0 1.253093 10.205485 3.141740 20 6 0 2.035547 9.495646 4.013523 21 6 0 2.541458 7.843352 6.467348 22 6 0 2.191625 7.121812 7.591970 23 6 0 1.765913 5.502184 9.344344 24 6 0 1.638464 6.848868 9.729038 25 6 0 1.271389 7.318899 11.074006 26 6 0 1.087306 6.426587 12.139281 27 6 0 0.738394 6.892060 13.397502 28 6 0 0.568995 8.267561 13.606988 29 6 0 0.752860 9.169316 12.548685 30 6 0 1.101167 8.693359 11.295430 31 6 0 0.208381 8.751781 14.903172 32 1 0 5.385829 7.880684 0.499123 33 1 0 4.813269 5.058840 3.509610 34 1 0 1.163268 6.319342 3.177521 35 1 0 -0.289948 10.011576 1.617444 36 1 0 2.551180 8.921199 6.593093 37 1 0 1.619562 4.619116 9.951752 38 1 0 1.218534 5.359180 11.999990 39 1 0 0.598046 6.196845 14.217728 40 1 0 0.621661 10.233146 12.713711 41 1 0 1.244570 9.382790 10.471185 42 1 0 4.654381 8.595570 4.973368 43 1 0 4.976530 6.932550 5.526980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088353 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793672 4.952183 4.244933 0.000000 5 H 2.801172 4.455809 4.580468 0.967069 0.000000 6 N 6.811428 5.704894 5.639805 4.204159 4.794884 7 N 6.493155 5.423049 3.637173 4.009024 4.664718 8 N 5.283248 5.490780 3.725139 2.861215 3.645723 9 N 2.604125 7.645054 4.748375 4.206357 4.260593 10 N 9.347135 14.624109 11.591807 11.721048 11.640093 11 C 7.244815 5.529131 4.883160 4.602844 5.194141 12 C 5.538219 5.655090 4.998409 3.044366 3.761963 13 C 4.247372 5.835428 2.995909 2.351663 3.204067 14 C 3.329616 4.913576 2.858331 1.408142 1.953821 15 C 4.543345 3.621294 2.365973 2.466313 2.532690 16 C 5.051145 2.348247 3.635360 2.791876 2.493175 17 C 6.337556 1.348654 4.094335 4.179102 3.824813 18 C 7.075589 2.374155 3.628671 5.068316 4.832578 19 C 6.737614 3.628934 2.370869 4.898539 4.858211 20 C 5.561539 4.071542 1.374771 3.771129 3.890453 21 C 2.809650 5.814794 2.875555 2.395536 2.693462 22 C 1.772503 6.664716 4.185789 2.866174 2.986578 23 C 1.683341 8.408540 6.604443 4.429062 4.369624 24 C 2.562535 8.546210 6.069023 4.898917 4.877803 25 C 3.992492 9.772803 7.075506 6.358730 6.313714 26 C 4.677402 10.844714 8.429402 7.301161 7.222661 27 C 6.056671 12.022064 9.446067 8.642539 8.556413 28 C 6.763770 12.233626 9.302715 9.136625 9.067807 29 C 6.318063 11.301162 8.099754 8.410628 8.370155 30 C 5.010537 10.044384 6.896086 7.027390 7.002971 31 C 8.187782 13.542893 10.547893 10.561479 10.485236 32 H 8.292525 5.824133 5.459470 5.620225 6.150629 33 H 4.971067 6.043222 5.590868 2.744238 3.456959 34 H 4.758276 2.556754 4.535626 2.447694 1.986684 35 H 8.069276 2.589365 4.541899 6.110762 5.812235 36 H 3.758869 6.099491 2.204164 3.376443 3.655252 37 H 2.416027 9.179648 7.672416 5.200705 5.096882 38 H 4.386847 10.877418 8.813482 7.142581 7.049910 39 H 6.740796 12.875179 10.471423 9.423190 9.320736 40 H 7.154148 11.660816 8.233942 9.044429 9.016608 41 H 4.968121 9.379244 5.957598 6.602644 6.610183 42 H 4.912580 6.233864 2.330851 3.303515 4.067924 43 H 3.882257 6.730114 3.886253 2.530461 3.474845 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008254 6.936246 6.025498 0.000000 10 N 15.555721 14.364389 13.522724 7.604176 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525198 12 C 1.320996 2.207852 1.346929 6.788266 14.302709 13 C 3.595904 2.433339 1.441873 4.663505 12.100457 14 C 4.352422 3.394935 2.484013 3.781470 11.377372 15 C 4.510337 3.316507 2.958770 4.654574 12.075051 16 C 4.499627 3.864058 3.573967 5.583776 12.923905 17 C 5.218650 4.490843 4.566164 6.621057 13.709886 18 C 5.917925 4.712116 5.055643 6.865615 13.692054 19 C 5.901165 4.252336 4.626223 6.160199 12.928488 20 C 5.221888 3.514918 3.597793 5.056098 12.135378 21 C 5.776441 4.608960 3.770538 2.379186 9.932260 22 C 6.738643 5.839264 4.842332 1.342754 8.902516 23 C 8.441862 7.958116 6.792570 2.305603 7.773701 24 C 8.859995 8.015757 6.988517 1.337405 6.858202 25 C 10.282716 9.326121 8.353184 2.437233 5.387201 26 C 11.269265 10.485802 9.432603 3.716299 4.831591 27 C 12.589953 11.710401 10.701862 4.858515 3.508416 28 C 13.006019 11.901078 11.008372 5.060241 2.592687 29 C 12.168578 10.899015 10.105392 4.217044 3.509944 30 C 10.799788 9.576696 8.754405 2.832153 4.831429 31 C 14.410325 13.253556 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446256 33 H 2.151416 3.234425 2.133893 6.573041 13.987012 34 H 4.316020 4.223688 3.700141 5.788178 13.147773 35 H 6.750826 5.610075 6.065015 7.792638 14.367176 36 H 6.286647 4.767124 4.184319 2.555287 9.730580 37 H 9.153826 8.852158 7.634812 3.342288 7.711081 38 H 11.109332 10.540511 9.402655 4.075718 5.629976 39 H 13.381492 12.611292 11.554987 5.821336 3.491207 40 H 12.672850 11.249688 10.561472 4.855652 3.492994 41 H 10.215234 8.837847 8.121273 2.471386 5.649683 42 H 4.206827 2.499404 2.052540 4.768929 11.975261 43 H 3.976756 3.231226 2.076993 4.543470 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518968 0.000000 14 C 4.329778 3.270151 1.550407 0.000000 15 C 4.198980 3.791059 2.563594 1.563988 0.000000 16 C 4.365880 3.996320 3.598178 2.565738 1.398679 17 C 4.873913 5.004224 4.741156 3.836111 2.398280 18 C 5.270590 5.757726 5.121291 4.365739 2.801767 19 C 5.105569 5.599191 4.452159 3.868581 2.433043 20 C 4.557689 4.674436 3.170652 2.590838 1.396216 21 C 5.681472 4.645857 2.492373 1.478990 2.432159 22 C 6.833297 5.512350 3.559490 2.568578 3.622745 23 C 8.808047 7.152530 5.610288 4.727248 5.849968 24 C 9.018862 7.590080 5.664526 4.791296 5.769104 25 C 10.383951 9.015179 6.985200 6.162139 7.046375 26 C 11.484791 9.975317 8.100340 7.294058 8.253665 27 C 12.753105 11.299531 9.337658 8.555293 9.451388 28 C 13.025695 11.746402 9.601147 8.841506 9.606327 29 C 12.072773 10.950260 8.687163 7.940255 8.597426 30 C 10.729048 9.580825 7.345785 6.566466 7.266087 31 C 14.400154 13.154481 10.974209 10.236580 10.960844 32 H 1.081825 3.133764 4.456681 5.287719 4.952580 33 H 3.149706 1.080257 2.848676 3.379756 4.186180 34 H 4.510039 3.769639 3.836553 2.794794 2.180940 35 H 6.059825 6.716112 6.196508 5.451135 3.887483 36 H 5.965107 5.257678 2.898670 2.195615 2.671413 37 H 9.629068 7.865022 6.519954 5.672736 6.812815 38 H 11.451705 9.805114 8.141237 7.339041 8.390519 39 H 13.615659 12.079072 10.215538 9.441066 10.381694 40 H 12.469087 11.495900 9.143147 8.436062 8.970719 41 H 10.032698 9.047180 6.716820 5.958792 6.533063 42 H 3.746846 3.333261 1.087788 2.178507 2.831407 43 H 4.105019 2.764668 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550224 4.681516 4.983461 4.277759 3.001213 22 C 4.499328 5.668185 6.089944 5.494946 4.297061 23 C 6.443079 7.635023 8.235261 7.801046 6.666190 24 C 6.553100 7.636248 8.005407 7.403235 6.311119 25 C 7.860043 8.854156 9.104429 8.441182 7.427825 26 C 8.978153 10.008995 10.353524 9.760292 8.737633 27 C 10.205353 11.173318 11.427566 10.790011 9.824476 28 C 10.446526 11.313090 11.397060 10.665128 9.782308 29 C 9.509686 10.311754 10.280669 9.477051 8.637174 30 C 8.183603 9.042767 9.079108 8.294110 7.385316 31 C 11.806774 12.625467 12.648662 11.896888 11.066902 32 H 5.022116 5.272435 5.523192 5.428410 5.116982 33 H 4.326168 5.477176 6.377083 6.268823 5.258794 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946846 4.857394 4.848439 3.904646 2.692592 37 H 7.301772 8.500302 9.179449 8.815786 7.695203 38 H 9.019570 10.118988 10.601390 10.097350 9.031142 39 H 11.084425 12.076789 12.391889 11.797278 10.820087 40 H 9.928025 10.632392 10.461281 9.592815 8.845126 41 H 7.522067 8.312444 8.234534 7.375478 6.506903 42 H 4.065628 5.020529 5.103048 4.185146 2.930825 43 H 4.462654 5.698573 6.162890 5.501405 4.184423 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807226 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021044 2.508260 1.401755 27 C 7.223782 5.989062 4.406318 3.777514 2.421757 28 C 7.419233 6.334517 5.220160 4.265554 2.794515 29 C 6.476104 5.552597 4.974127 3.757550 2.422311 30 C 5.109532 4.168270 3.798977 2.478794 1.402549 31 C 8.799523 7.748789 6.624678 5.695426 4.224411 32 H 6.611471 7.815837 9.848806 10.014925 11.361002 33 H 4.654337 5.272053 6.597503 7.208667 8.652911 34 H 3.878786 4.603134 6.249851 6.590037 7.960232 35 H 6.019936 7.085472 9.179660 8.917369 9.955644 36 H 1.085201 2.089218 4.458216 3.868044 4.927861 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846073 2.715241 2.748224 2.168120 39 H 8.158199 6.877188 5.059283 4.653594 3.405199 40 H 6.958002 6.194951 5.919794 4.625527 3.406408 41 H 4.481350 3.781377 4.074392 2.669587 2.150292 42 H 2.694857 3.885127 6.084218 5.896026 7.091707 43 H 2.764675 3.472132 5.189053 5.367214 6.681829 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493397 13.745697 13.970243 12.973701 11.643840 33 H 9.498671 10.850608 11.413448 10.727899 9.359937 34 H 8.962724 10.244830 10.626501 9.803546 8.458148 35 H 11.200805 12.229417 12.146133 11.013123 9.865917 36 H 6.255095 7.328272 7.317856 6.226121 4.926096 37 H 2.887132 4.220891 5.270256 5.310325 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293300 9.444730 9.557059 8.540285 7.252817 43 H 7.687951 8.939158 9.300277 8.493930 7.168954 31 32 33 34 35 31 C 0.000000 32 H 15.331060 0.000000 33 H 12.831838 4.165772 0.000000 34 H 12.013304 5.238475 3.875778 0.000000 35 H 13.354624 6.164884 7.358853 4.263598 0.000000 36 H 8.635671 6.801057 5.435323 4.512438 5.832497 37 H 6.602039 10.685260 7.203771 6.999227 10.108687 38 H 4.578058 12.489767 9.224906 8.874736 11.476828 39 H 2.673831 14.627313 11.564037 11.055345 13.194994 40 H 2.675627 13.320193 11.360392 10.322313 11.135855 41 H 4.595037 10.901760 8.938439 7.911313 9.007711 42 H 10.880824 4.589657 3.830965 4.538078 6.141147 43 H 10.675103 5.132819 2.758120 4.520724 7.245734 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610482 2.214452 0.000000 39 H 8.328979 4.661681 2.450520 0.000000 40 H 6.550283 6.335737 4.961976 4.307476 0.000000 41 H 4.118239 4.806560 4.304342 4.960324 2.477911 42 H 2.674509 7.057381 8.464791 10.376219 8.880169 43 H 3.312649 6.016628 7.648391 9.759174 9.028174 41 42 43 41 H 0.000000 42 H 6.517094 0.000000 43 H 6.661559 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990823948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000053 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2168 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3031 2922. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000357 0.000000003 -0.000000127 2 9 -0.000001381 0.000000837 0.000000584 3 9 0.000000114 -0.000000127 -0.000000109 4 8 -0.000000805 -0.000000062 -0.000000200 5 1 -0.000000998 0.000000176 0.000000032 6 7 -0.000001649 -0.000000537 -0.000000807 7 7 -0.000000934 -0.000000502 -0.000000658 8 7 -0.000000930 -0.000000497 -0.000000646 9 7 0.000000448 0.000000024 0.000000150 10 7 0.000002559 0.000000157 0.000000596 11 6 -0.000001390 -0.000000620 -0.000000729 12 6 -0.000001388 -0.000000533 -0.000000719 13 6 -0.000000506 -0.000000440 -0.000000517 14 6 -0.000000553 -0.000000126 -0.000000216 15 6 -0.000000556 0.000000155 0.000000069 16 6 -0.000000957 0.000000363 0.000000255 17 6 -0.000000976 0.000000668 0.000000495 18 6 -0.000000627 0.000000563 0.000000456 19 6 -0.000000290 0.000000392 0.000000292 20 6 -0.000000197 0.000000122 0.000000156 21 6 -0.000000044 -0.000000070 -0.000000090 22 6 0.000000089 -0.000000088 -0.000000082 23 6 0.000000099 -0.000000037 0.000000030 24 6 0.000000513 0.000000068 0.000000095 25 6 0.000000963 0.000000058 0.000000211 26 6 0.000000988 0.000000096 0.000000223 27 6 0.000001411 0.000000135 0.000000281 28 6 0.000001799 0.000000101 0.000000437 29 6 0.000001787 0.000000115 0.000000416 30 6 0.000001360 0.000000118 0.000000301 31 6 0.000002277 0.000000251 0.000000528 32 1 -0.000001497 -0.000000570 -0.000000777 33 1 -0.000001466 -0.000000544 -0.000000743 34 1 -0.000001226 0.000000396 0.000000176 35 1 -0.000000681 0.000000833 0.000000691 36 1 0.000000254 -0.000000080 -0.000000030 37 1 -0.000000009 0.000000017 0.000000034 38 1 0.000000671 0.000000020 0.000000121 39 1 0.000001420 0.000000100 0.000000333 40 1 0.000002074 0.000000170 0.000000484 41 1 0.000001321 0.000000092 0.000000296 42 1 -0.000000245 -0.000000544 -0.000000605 43 1 -0.000000482 -0.000000653 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000054 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= -5.46D-12 DEPred=-1.90D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -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 --- 0.00037 0.00331 0.00517 0.00640 0.00859 Eigenvalues --- 0.01160 0.01508 0.01526 0.01698 0.01794 Eigenvalues --- 0.01822 0.01869 0.01888 0.02035 0.02066 Eigenvalues --- 0.02076 0.02112 0.02128 0.02133 0.02172 Eigenvalues --- 0.02178 0.02188 0.02201 0.02212 0.02243 Eigenvalues --- 0.02308 0.02367 0.02424 0.02473 0.02514 Eigenvalues --- 0.02515 0.03919 0.04690 0.04939 0.05348 Eigenvalues --- 0.05549 0.06270 0.06646 0.07184 0.07309 Eigenvalues --- 0.07615 0.08456 0.09367 0.11525 0.12721 Eigenvalues --- 0.14892 0.15712 0.15841 0.15913 0.15958 Eigenvalues --- 0.15999 0.16006 0.16008 0.16030 0.16083 Eigenvalues --- 0.16204 0.16360 0.18734 0.20990 0.22024 Eigenvalues --- 0.22651 0.22942 0.23080 0.23563 0.23766 Eigenvalues --- 0.23934 0.24161 0.24249 0.24731 0.25008 Eigenvalues --- 0.25144 0.25347 0.25487 0.25926 0.26319 Eigenvalues --- 0.27479 0.28393 0.31743 0.33244 0.34356 Eigenvalues --- 0.34391 0.34769 0.34981 0.35234 0.35325 Eigenvalues --- 0.35358 0.35394 0.35446 0.35561 0.35809 Eigenvalues --- 0.35864 0.35997 0.36408 0.36729 0.39787 Eigenvalues --- 0.40402 0.40587 0.41287 0.41729 0.42412 Eigenvalues --- 0.42959 0.43720 0.44788 0.45578 0.45769 Eigenvalues --- 0.46449 0.46554 0.46784 0.47282 0.48484 Eigenvalues --- 0.49138 0.50292 0.51441 0.51751 0.52205 Eigenvalues --- 0.53549 0.54059 0.54238 0.56058 0.57539 Eigenvalues --- 0.59764 0.65922 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.82773653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65591 0.34409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 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-0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 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 0.000015 0.000004 NO Predicted change in Energy=-6.912871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344624 7.429125 1.436358 3 9 0 2.935296 10.161327 4.811832 4 8 0 2.705966 5.928592 5.037249 5 1 0 1.759622 5.737548 4.981071 6 7 0 5.192517 6.072628 1.650334 7 7 0 4.919217 8.139589 2.530214 8 7 0 4.746491 7.191468 3.479071 9 7 0 1.871252 7.726628 8.747200 10 7 0 -0.085125 9.145825 15.957053 11 6 0 5.184449 7.418032 1.456080 12 6 0 4.908881 5.969445 2.936387 13 6 0 4.399285 7.547558 4.832454 14 6 0 2.894559 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401937 3.214832 17 6 0 0.434568 8.117079 2.295687 18 6 0 0.418761 9.513229 2.279190 19 6 0 1.253086 10.205487 3.141730 20 6 0 2.035537 9.495651 4.013518 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087295 6.426584 12.139277 27 6 0 0.738380 6.892053 13.397497 28 6 0 0.568995 8.267555 13.606991 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101188 8.693361 11.295439 31 6 0 0.208376 8.751771 14.903175 32 1 0 5.385824 7.880656 0.499119 33 1 0 4.813275 5.058840 3.509634 34 1 0 1.163272 6.319344 3.177515 35 1 0 -0.289946 10.011573 1.617426 36 1 0 2.551168 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218509 5.359175 11.999980 39 1 0 0.598016 6.196835 14.217718 40 1 0 0.621690 10.233144 12.713727 41 1 0 1.244604 9.382794 10.471200 42 1 0 4.654371 8.595584 4.973358 43 1 0 4.976525 6.932570 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455814 4.580467 0.967069 0.000000 6 N 6.811407 5.704893 5.639820 4.204149 4.794879 7 N 6.493144 5.423035 3.637189 4.009016 4.664713 8 N 5.283234 5.490775 3.725150 2.861209 3.645721 9 N 2.604125 7.645066 4.748377 4.206355 4.260590 10 N 9.347134 14.624124 11.591814 11.721046 11.640087 11 C 7.244799 5.529120 4.883178 4.602834 5.194135 12 C 5.538198 5.655093 4.998421 3.044359 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493179 17 C 6.337565 1.348654 4.094335 4.179101 3.824817 18 C 7.075598 2.374155 3.628671 5.068315 4.832581 19 C 6.737621 3.628933 2.370869 4.898539 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664726 4.185789 2.866172 2.986575 23 C 1.683341 8.408555 6.604443 4.429059 4.369622 24 C 2.562535 8.546224 6.069024 4.898915 4.877799 25 C 3.992492 9.772818 7.075508 6.358728 6.313709 26 C 4.677401 10.844720 8.429405 7.301157 7.222652 27 C 6.056670 12.022071 9.446071 8.642535 8.556404 28 C 6.763770 12.233641 9.302720 9.136623 9.067801 29 C 6.318064 11.301185 8.099759 8.410628 8.370154 30 C 5.010538 10.044409 6.896089 7.027390 7.002971 31 C 8.187782 13.542908 10.547898 10.561477 10.485230 32 H 8.292510 5.824116 5.459490 5.620214 6.150622 33 H 4.971042 6.043232 5.590877 2.744234 3.456959 34 H 4.758283 2.556755 4.535626 2.447693 1.986689 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204163 3.376443 3.655249 37 H 2.416027 9.179665 7.672415 5.200702 5.096880 38 H 4.386845 10.877416 8.813484 7.142576 7.049897 39 H 6.740794 12.875180 10.471427 9.423185 9.320725 40 H 7.154149 11.660846 8.233947 9.044429 9.016609 41 H 4.968123 9.379277 5.957600 6.602645 6.610187 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882245 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302701 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394934 2.484012 3.781470 11.377374 15 C 4.510342 3.316507 2.958772 4.654578 12.075057 16 C 4.499627 3.864049 3.573965 5.583783 12.923913 17 C 5.218653 4.490834 4.566162 6.621068 13.709899 18 C 5.917934 4.712113 5.055644 6.865627 13.692072 19 C 5.901177 4.252341 4.626228 6.160209 12.928504 20 C 5.221900 3.514926 3.597799 5.056104 12.135388 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773700 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485805 9.432599 3.716300 4.831590 27 C 12.589942 11.710405 10.701859 4.858516 3.508415 28 C 13.006011 11.901084 11.008370 5.060241 2.592687 29 C 12.168571 10.899022 10.105389 4.217044 3.509944 30 C 10.799781 9.576700 8.754400 2.832153 4.831429 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986994 34 H 4.316013 4.223674 3.700135 5.788184 13.147779 35 H 6.750834 5.610070 6.065015 7.792653 14.367198 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153801 8.852147 7.634797 3.342288 7.711079 38 H 11.109317 10.540513 9.402651 4.075718 5.629975 39 H 13.381480 12.611297 11.554985 5.821336 3.491206 40 H 12.672846 11.249695 10.561470 4.855653 3.492996 41 H 10.215228 8.837850 8.121268 2.471386 5.649684 42 H 4.206827 2.499405 2.052540 4.768933 11.975273 43 H 3.976756 3.231226 2.076993 4.543460 11.802759 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518968 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198983 3.791065 2.563593 1.563987 0.000000 16 C 4.365874 3.996323 3.598176 2.565738 1.398679 17 C 4.873908 5.004229 4.741153 3.836111 2.398280 18 C 5.270593 5.757734 5.121289 4.365739 2.801767 19 C 5.105579 5.599201 4.452157 3.868580 2.433043 20 C 4.557701 4.674446 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808034 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769108 25 C 10.383948 9.015166 6.985197 6.162139 7.046380 26 C 11.484787 9.975303 8.100341 7.294058 8.253667 27 C 12.753103 11.299518 9.337659 8.555293 9.451390 28 C 13.025696 11.746392 9.601147 8.841507 9.606333 29 C 12.072776 10.950250 8.687160 7.940256 8.597435 30 C 10.729049 9.580814 7.345780 6.566467 7.266097 31 C 14.400158 13.154471 10.974209 10.236582 10.960850 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379757 4.186187 34 H 4.510025 3.769637 3.836550 2.794793 2.180940 35 H 6.059826 6.716120 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864998 6.519946 5.672734 6.812819 38 H 11.451699 9.805100 8.141240 7.339040 8.390517 39 H 13.615657 12.079060 10.215541 9.441066 10.381694 40 H 12.469092 11.495891 9.143143 8.436064 8.970731 41 H 10.032700 9.047170 6.716812 5.958794 6.533076 42 H 3.746846 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764668 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001214 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635036 8.235274 7.801055 6.666195 24 C 6.553109 7.636260 8.005421 7.403245 6.311125 25 C 7.860052 8.854169 9.104444 8.441194 7.427832 26 C 8.978155 10.009000 10.353532 9.760299 8.737637 27 C 10.205356 11.173325 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665142 9.782316 29 C 9.509700 10.311774 10.280693 9.477070 8.637185 30 C 8.183619 9.042788 9.079132 8.294129 7.385327 31 C 11.806782 12.625480 12.648679 11.896903 11.066911 32 H 5.022107 5.272427 5.523193 5.428420 5.116993 33 H 4.326177 5.477186 6.377094 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692593 37 H 7.301781 8.500316 9.179463 8.815796 7.695208 38 H 9.019567 10.118987 10.601392 10.097352 9.031143 39 H 11.084425 12.076791 12.391895 11.797284 10.820091 40 H 9.928043 10.632417 10.461310 9.592838 8.845140 41 H 7.522088 8.312473 8.234565 7.375502 6.506917 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501403 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014922 11.361002 33 H 4.654332 5.272038 6.597477 7.208647 8.652892 34 H 3.878789 4.603140 6.249859 6.590045 7.960239 35 H 6.019941 7.085483 9.179677 8.917385 9.955663 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207366 4.846073 2.715238 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745698 13.970248 12.973708 11.643844 33 H 9.498651 10.850589 11.413430 10.727881 9.359919 34 H 8.962725 10.244831 10.626507 9.803558 8.458162 35 H 11.200816 12.229429 12.146154 11.013152 9.865945 36 H 6.255098 7.328275 7.317860 6.226124 4.926097 37 H 2.887130 4.220889 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557067 8.540289 7.252819 43 H 7.687947 8.939154 9.300269 8.493916 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831820 4.165772 0.000000 34 H 12.013310 5.238458 3.875783 0.000000 35 H 13.354645 6.164883 7.358864 4.263599 0.000000 36 H 8.635675 6.801067 5.435322 4.512440 5.832501 37 H 6.602038 10.685244 7.203741 6.999236 10.108705 38 H 4.578058 12.489763 9.224885 8.874731 11.476832 39 H 2.673831 14.627313 11.564017 11.055342 13.195001 40 H 2.675627 13.320203 11.360375 10.322329 11.135891 41 H 4.595037 10.901766 8.938422 7.911332 9.007748 42 H 10.880834 4.589657 3.830965 4.538071 6.141137 43 H 10.675095 5.132819 2.758120 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214447 0.000000 39 H 8.328982 4.661678 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464804 10.376233 8.880171 43 H 3.312646 6.016614 7.648393 9.759174 9.028157 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661538 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989693175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000015 -0.000006 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2160 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 896 533. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000371 -0.000000087 -0.000000066 2 9 -0.000001368 0.000000830 0.000000610 3 9 0.000000104 -0.000000116 -0.000000083 4 8 -0.000000943 -0.000000087 -0.000000172 5 1 -0.000000879 0.000000169 0.000000015 6 7 -0.000001678 -0.000000544 -0.000000781 7 7 -0.000000940 -0.000000493 -0.000000707 8 7 -0.000000912 -0.000000553 -0.000000641 9 7 0.000000498 0.000000007 0.000000070 10 7 0.000002592 0.000000230 0.000000635 11 6 -0.000001358 -0.000000539 -0.000000756 12 6 -0.000001371 -0.000000561 -0.000000740 13 6 -0.000000533 -0.000000499 -0.000000544 14 6 -0.000000507 -0.000000076 -0.000000177 15 6 -0.000000534 0.000000146 0.000000034 16 6 -0.000000932 0.000000408 0.000000211 17 6 -0.000001022 0.000000532 0.000000421 18 6 -0.000000666 0.000000690 0.000000536 19 6 -0.000000215 0.000000329 0.000000362 20 6 -0.000000211 0.000000193 0.000000062 21 6 -0.000000029 -0.000000074 -0.000000076 22 6 0.000000012 -0.000000022 0.000000021 23 6 0.000000058 0.000000011 -0.000000023 24 6 0.000000502 0.000000029 0.000000119 25 6 0.000000931 0.000000102 0.000000186 26 6 0.000000982 0.000000027 0.000000212 27 6 0.000001397 0.000000061 0.000000361 28 6 0.000001808 0.000000187 0.000000389 29 6 0.000001759 0.000000161 0.000000377 30 6 0.000001355 0.000000064 0.000000303 31 6 0.000002236 0.000000147 0.000000513 32 1 -0.000001491 -0.000000560 -0.000000761 33 1 -0.000001458 -0.000000522 -0.000000732 34 1 -0.000001239 0.000000394 0.000000216 35 1 -0.000000685 0.000000810 0.000000674 36 1 0.000000247 -0.000000093 -0.000000052 37 1 0.000000015 0.000000018 -0.000000007 38 1 0.000000698 0.000000077 0.000000180 39 1 0.000001447 0.000000114 0.000000325 40 1 0.000002087 0.000000158 0.000000477 41 1 0.000001325 0.000000100 0.000000296 42 1 -0.000000214 -0.000000539 -0.000000545 43 1 -0.000000499 -0.000000632 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= -4.09D-12 DEPred=-6.91D-12 R= 5.92D-01 Trust test= 5.92D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -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 --- 0.00040 0.00324 0.00517 0.00615 0.00859 Eigenvalues --- 0.01157 0.01502 0.01527 0.01695 0.01794 Eigenvalues --- 0.01819 0.01867 0.01893 0.02030 0.02065 Eigenvalues --- 0.02078 0.02121 0.02128 0.02133 0.02172 Eigenvalues --- 0.02175 0.02188 0.02201 0.02212 0.02239 Eigenvalues --- 0.02305 0.02369 0.02430 0.02477 0.02514 Eigenvalues --- 0.02524 0.03936 0.04689 0.04933 0.05398 Eigenvalues --- 0.05561 0.06275 0.06648 0.07140 0.07306 Eigenvalues --- 0.07609 0.08459 0.09381 0.11426 0.12710 Eigenvalues --- 0.14795 0.15703 0.15863 0.15916 0.15957 Eigenvalues --- 0.16000 0.16006 0.16012 0.16031 0.16081 Eigenvalues --- 0.16205 0.16365 0.18672 0.21161 0.22025 Eigenvalues --- 0.22627 0.22947 0.23074 0.23609 0.23771 Eigenvalues --- 0.23938 0.24161 0.24261 0.24766 0.25028 Eigenvalues --- 0.25146 0.25369 0.25453 0.25897 0.26278 Eigenvalues --- 0.27464 0.28417 0.31739 0.33147 0.34360 Eigenvalues --- 0.34403 0.34752 0.34981 0.35239 0.35325 Eigenvalues --- 0.35358 0.35395 0.35446 0.35562 0.35809 Eigenvalues --- 0.35869 0.35991 0.36447 0.36776 0.39823 Eigenvalues --- 0.40494 0.40794 0.41345 0.41728 0.42406 Eigenvalues --- 0.42975 0.43646 0.44870 0.45575 0.45782 Eigenvalues --- 0.46483 0.46560 0.46780 0.47269 0.48528 Eigenvalues --- 0.49124 0.50242 0.51490 0.51797 0.52221 Eigenvalues --- 0.53546 0.54078 0.54241 0.56067 0.57542 Eigenvalues --- 0.59792 0.65916 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.83241308D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69644 0.30356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 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-0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 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=-6.754499D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190605 5.354108 7.722198 2 9 0 -0.344623 7.429127 1.436356 3 9 0 2.935297 10.161327 4.811832 4 8 0 2.705964 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981069 6 7 0 5.192517 6.072627 1.650335 7 7 0 4.919218 8.139588 2.530215 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085121 9.145825 15.957055 11 6 0 5.184450 7.418031 1.456081 12 6 0 4.908881 5.969444 2.936389 13 6 0 4.399284 7.547557 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117081 2.295685 18 6 0 0.418763 9.513231 2.279188 19 6 0 1.253089 10.205488 3.141728 20 6 0 2.035539 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121819 7.591970 23 6 0 1.765927 5.502188 9.344344 24 6 0 1.638470 6.848871 9.729040 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087302 6.426584 12.139279 27 6 0 0.738388 6.892053 13.397500 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752873 9.169313 12.548694 30 6 0 1.101182 8.693360 11.295438 31 6 0 0.208379 8.751770 14.903176 32 1 0 5.385826 7.880654 0.499121 33 1 0 4.813274 5.058839 3.509636 34 1 0 1.163271 6.319345 3.177514 35 1 0 -0.289943 10.011575 1.617423 36 1 0 2.551167 8.921209 6.593091 37 1 0 1.619584 4.619119 9.951753 38 1 0 1.218521 5.359176 11.999983 39 1 0 0.598030 6.196835 14.217722 40 1 0 0.621680 10.233143 12.713725 41 1 0 1.244593 9.382793 10.471198 42 1 0 4.654370 8.595583 4.973359 43 1 0 4.976524 6.932569 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704893 5.639821 4.204149 4.794878 7 N 6.493144 5.423035 3.637189 4.009017 4.664712 8 N 5.283234 5.490775 3.725150 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260592 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244799 5.529120 4.883179 4.602834 5.194134 12 C 5.538198 5.655093 4.998421 3.044359 3.761960 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408555 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075509 6.358728 6.313711 26 C 4.677401 10.844725 8.429405 7.301157 7.222655 27 C 6.056671 12.022077 9.446071 8.642535 8.556407 28 C 6.763770 12.233644 9.302720 9.136623 9.067804 29 C 6.318063 11.301186 8.099760 8.410627 8.370155 30 C 5.010538 10.044409 6.896090 7.027390 7.002972 31 C 8.187782 13.542912 10.547899 10.561477 10.485232 32 H 8.292510 5.824116 5.459491 5.620214 6.150621 33 H 4.971042 6.043232 5.590877 2.744234 3.456959 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096881 38 H 4.386846 10.877423 8.813484 7.142576 7.049901 39 H 6.740794 12.875187 10.471427 9.423186 9.320729 40 H 7.154149 11.660845 8.233948 9.044429 9.016609 41 H 4.968123 9.379274 5.957601 6.602645 6.610187 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522723 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394934 2.484012 3.781470 11.377374 15 C 4.510342 3.316506 2.958772 4.654579 12.075059 16 C 4.499627 3.864049 3.573964 5.583784 12.923916 17 C 5.218653 4.490834 4.566162 6.621069 13.709902 18 C 5.917933 4.712112 5.055644 6.865629 13.692076 19 C 5.901177 4.252340 4.626227 6.160210 12.928507 20 C 5.221900 3.514925 3.597799 5.056105 12.135390 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282705 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485803 9.432597 3.716300 4.831590 27 C 12.589940 11.710404 10.701857 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899022 10.105390 4.217044 3.509944 30 C 10.799781 9.576701 8.754401 2.832153 4.831429 31 C 14.410317 13.253563 12.391092 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316013 4.223674 3.700135 5.788185 13.147781 35 H 6.750834 5.610069 6.065015 7.792655 14.367203 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153801 8.852147 7.634797 3.342288 7.711079 38 H 11.109314 10.540510 9.402648 4.075718 5.629975 39 H 13.381477 12.611295 11.554982 5.821336 3.491206 40 H 12.672846 11.249696 10.561471 4.855653 3.492996 41 H 10.215230 8.837852 8.121269 2.471386 5.649684 42 H 4.206827 2.499405 2.052540 4.768933 11.975271 43 H 3.976756 3.231226 2.076993 4.543459 11.802756 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198982 3.791064 2.563593 1.563987 0.000000 16 C 4.365874 3.996323 3.598176 2.565738 1.398679 17 C 4.873908 5.004229 4.741152 3.836111 2.398280 18 C 5.270592 5.757733 5.121288 4.365739 2.801767 19 C 5.105578 5.599201 4.452157 3.868580 2.433043 20 C 4.557700 4.674446 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100338 7.294057 8.253669 27 C 12.753102 11.299516 9.337657 8.555293 9.451393 28 C 13.025696 11.746390 9.601146 8.841507 9.606335 29 C 12.072776 10.950250 8.687160 7.940256 8.597436 30 C 10.729049 9.580814 7.345781 6.566467 7.266097 31 C 14.400157 13.154470 10.974208 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379757 4.186187 34 H 4.510025 3.769637 3.836550 2.794793 2.180940 35 H 6.059825 6.716119 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629051 7.864998 6.519946 5.672734 6.812819 38 H 11.451696 9.805097 8.141236 7.339039 8.390520 39 H 13.615654 12.079057 10.215538 9.441065 10.381697 40 H 12.469093 11.495892 9.143144 8.436064 8.970731 41 H 10.032701 9.047171 6.716814 5.958794 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105019 2.764668 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635036 8.235275 7.801056 6.666196 24 C 6.553110 7.636262 8.005422 7.403247 6.311126 25 C 7.860053 8.854171 9.104446 8.441196 7.427834 26 C 8.978159 10.009005 10.353537 9.760303 8.737639 27 C 10.205359 11.173329 11.427580 10.790024 9.824483 28 C 10.446537 11.313107 11.397080 10.665145 9.782318 29 C 9.509701 10.311775 10.280694 9.477071 8.637186 30 C 8.183619 9.042789 9.079133 8.294130 7.385328 31 C 11.806784 12.625483 12.648682 11.896906 11.066913 32 H 5.022107 5.272427 5.523192 5.428420 5.116993 33 H 4.326176 5.477186 6.377094 6.268833 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019572 10.118993 10.601398 10.097357 9.031146 39 H 11.084429 12.076797 12.391901 11.797289 10.820093 40 H 9.928043 10.632417 10.461310 9.592839 8.845141 41 H 7.522087 8.312471 8.234563 7.375501 6.506918 42 H 4.065620 5.020520 5.103038 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014921 11.361002 33 H 4.654332 5.272038 6.597477 7.208646 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091711 43 H 2.764671 3.472122 5.189040 5.367201 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493394 13.745697 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727881 9.359919 34 H 8.962728 10.244834 10.626509 9.803558 8.458161 35 H 11.200822 12.229435 12.146158 11.013154 9.865946 36 H 6.255098 7.328275 7.317859 6.226124 4.926097 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293307 9.444738 9.557066 8.540290 7.252820 43 H 7.687943 8.939150 9.300267 8.493916 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238458 3.875783 0.000000 35 H 13.354650 6.164882 7.358864 4.263599 0.000000 36 H 8.635675 6.801068 5.435322 4.512440 5.832502 37 H 6.602038 10.685244 7.203740 6.999236 10.108705 38 H 4.578058 12.489760 9.224882 8.874736 11.476839 39 H 2.673830 14.627311 11.564014 11.055346 13.195009 40 H 2.675627 13.320204 11.360376 10.322328 11.135891 41 H 4.595037 10.901768 8.938423 7.911330 9.007746 42 H 10.880832 4.589657 3.830965 4.538071 6.141137 43 H 10.675093 5.132819 2.758119 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464800 10.376229 8.880172 43 H 3.312646 6.016614 7.648387 9.759169 9.028159 41 42 43 41 H 0.000000 42 H 6.517094 0.000000 43 H 6.661540 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989387212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000007 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 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 -0.000000340 -0.000000062 -0.000000163 2 9 -0.000001363 0.000000861 0.000000634 3 9 0.000000093 -0.000000163 -0.000000127 4 8 -0.000000860 -0.000000058 -0.000000197 5 1 -0.000000951 0.000000172 0.000000034 6 7 -0.000001669 -0.000000542 -0.000000811 7 7 -0.000000935 -0.000000536 -0.000000664 8 7 -0.000000944 -0.000000512 -0.000000617 9 7 0.000000477 0.000000129 0.000000050 10 7 0.000002586 0.000000222 0.000000633 11 6 -0.000001366 -0.000000554 -0.000000764 12 6 -0.000001357 -0.000000517 -0.000000725 13 6 -0.000000532 -0.000000497 -0.000000568 14 6 -0.000000438 -0.000000132 -0.000000247 15 6 -0.000000605 0.000000281 0.000000008 16 6 -0.000000964 0.000000362 0.000000221 17 6 -0.000000978 0.000000628 0.000000417 18 6 -0.000000524 0.000000892 0.000000631 19 6 -0.000000253 -0.000000239 0.000000345 20 6 -0.000000305 0.000000431 0.000000022 21 6 -0.000000013 -0.000000038 -0.000000179 22 6 0.000000030 -0.000000091 0.000000022 23 6 0.000000053 -0.000000009 0.000000085 24 6 0.000000486 -0.000000078 0.000000188 25 6 0.000000950 0.000000099 0.000000202 26 6 0.000000969 0.000000044 0.000000264 27 6 0.000001389 0.000000160 0.000000349 28 6 0.000001801 0.000000182 0.000000429 29 6 0.000001760 0.000000100 0.000000458 30 6 0.000001341 0.000000122 0.000000320 31 6 0.000002271 0.000000134 0.000000418 32 1 -0.000001492 -0.000000560 -0.000000774 33 1 -0.000001462 -0.000000537 -0.000000735 34 1 -0.000001232 0.000000388 0.000000201 35 1 -0.000000688 0.000000786 0.000000697 36 1 0.000000251 -0.000000040 -0.000000037 37 1 -0.000000003 -0.000000016 0.000000040 38 1 0.000000686 0.000000024 0.000000137 39 1 0.000001432 0.000000112 0.000000310 40 1 0.000002091 0.000000153 0.000000470 41 1 0.000001331 0.000000099 0.000000283 42 1 -0.000000221 -0.000000545 -0.000000553 43 1 -0.000000500 -0.000000656 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000045 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -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 --- 0.00037 0.00337 0.00514 0.00633 0.00857 Eigenvalues --- 0.01154 0.01498 0.01527 0.01698 0.01794 Eigenvalues --- 0.01821 0.01864 0.01892 0.02031 0.02065 Eigenvalues --- 0.02081 0.02115 0.02128 0.02133 0.02172 Eigenvalues --- 0.02176 0.02190 0.02201 0.02211 0.02232 Eigenvalues --- 0.02310 0.02365 0.02427 0.02477 0.02513 Eigenvalues --- 0.02525 0.03954 0.04690 0.04948 0.05392 Eigenvalues --- 0.05552 0.06271 0.06650 0.07189 0.07311 Eigenvalues --- 0.07573 0.08458 0.09366 0.11293 0.12728 Eigenvalues --- 0.14918 0.15707 0.15849 0.15911 0.15966 Eigenvalues --- 0.16001 0.16006 0.16009 0.16029 0.16087 Eigenvalues --- 0.16186 0.16369 0.18778 0.21065 0.22027 Eigenvalues --- 0.22630 0.22924 0.23079 0.23596 0.23772 Eigenvalues --- 0.23932 0.24167 0.24247 0.24768 0.25029 Eigenvalues --- 0.25151 0.25370 0.25450 0.25892 0.26280 Eigenvalues --- 0.27463 0.28428 0.31717 0.33301 0.34322 Eigenvalues --- 0.34378 0.34737 0.34982 0.35239 0.35325 Eigenvalues --- 0.35358 0.35396 0.35447 0.35563 0.35808 Eigenvalues --- 0.35866 0.36016 0.36421 0.36749 0.39830 Eigenvalues --- 0.40447 0.40667 0.41287 0.41751 0.42412 Eigenvalues --- 0.43071 0.43684 0.44984 0.45607 0.45750 Eigenvalues --- 0.46552 0.46568 0.46779 0.47248 0.48513 Eigenvalues --- 0.49101 0.50393 0.51476 0.51782 0.52213 Eigenvalues --- 0.53442 0.54103 0.54245 0.56017 0.57476 Eigenvalues --- 0.59792 0.65982 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.63135641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69561318D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 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0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88463 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 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0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13667 D5 -2.88438 -0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29794 D8 0.00211 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-0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000366 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.911649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190646 5.354104 7.722208 2 9 0 -0.344642 7.429085 1.436385 3 9 0 2.935281 10.161326 4.811826 4 8 0 2.705994 5.928588 5.037254 5 1 0 1.759651 5.737534 4.981082 6 7 0 5.192516 6.072657 1.650317 7 7 0 4.919206 8.139614 2.530205 8 7 0 4.746494 7.191489 3.479060 9 7 0 1.871262 7.726623 8.747203 10 7 0 -0.085149 9.145839 15.957041 11 6 0 5.184436 7.418061 1.456067 12 6 0 4.908892 5.969468 2.936373 13 6 0 4.399294 7.547572 4.832446 14 6 0 2.894571 7.320994 5.129493 15 6 0 2.003234 8.103119 4.109758 16 6 0 1.188525 7.401916 3.214847 17 6 0 0.434552 8.117048 2.295705 18 6 0 0.418734 9.513198 2.279203 19 6 0 1.253060 10.205464 3.141735 20 6 0 2.035523 9.495639 4.013520 21 6 0 2.541465 7.843359 6.467350 22 6 0 2.191647 7.121815 7.591975 23 6 0 1.765960 5.502184 9.344352 24 6 0 1.638485 6.848867 9.729043 25 6 0 1.271400 7.318898 11.074009 26 6 0 1.087200 6.426577 12.139257 27 6 0 0.738277 6.892051 13.397474 28 6 0 0.568984 8.267561 13.606985 29 6 0 0.752965 9.169324 12.548709 30 6 0 1.101281 8.693367 11.295457 31 6 0 0.208358 8.751781 14.903165 32 1 0 5.385800 7.880689 0.499106 33 1 0 4.813297 5.058861 3.509618 34 1 0 1.163278 6.319322 3.177534 35 1 0 -0.289982 10.011534 1.617443 36 1 0 2.551172 8.921206 6.593093 37 1 0 1.619631 4.619114 9.951763 38 1 0 1.218335 5.359161 11.999946 39 1 0 0.597836 6.196829 14.217678 40 1 0 0.621848 10.233162 12.713754 41 1 0 1.244773 9.382804 10.471234 42 1 0 4.654369 8.595601 4.973350 43 1 0 4.976545 6.932590 5.526974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088357 0.000000 3 F 5.668703 5.442117 0.000000 4 O 2.793671 4.952183 4.244934 0.000000 5 H 2.801169 4.455812 4.580469 0.967069 0.000000 6 N 6.811417 5.704891 5.639811 4.204151 4.794879 7 N 6.493151 5.423042 3.637180 4.009020 4.664716 8 N 5.283242 5.490778 3.725143 2.861211 3.645722 9 N 2.604125 7.645051 4.748379 4.206355 4.260586 10 N 9.347137 14.624090 11.591808 11.721046 11.640082 11 C 7.244807 5.529124 4.883168 4.602837 5.194137 12 C 5.538209 5.655091 4.998414 3.044361 3.761961 13 C 4.247370 5.835426 2.995909 2.351664 3.204067 14 C 3.329616 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621293 2.365973 2.466313 2.532692 16 C 5.051147 2.348247 3.635360 2.791876 2.493178 17 C 6.337560 1.348654 4.094335 4.179102 3.824817 18 C 7.075595 2.374155 3.628671 5.068316 4.832582 19 C 6.737618 3.628933 2.370869 4.898538 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890455 21 C 2.809650 5.814795 2.875556 2.395535 2.693459 22 C 1.772502 6.664718 4.185791 2.866172 2.986573 23 C 1.683341 8.408539 6.604447 4.429061 4.369618 24 C 2.562535 8.546205 6.069027 4.898916 4.877795 25 C 3.992493 9.772795 7.075509 6.358729 6.313704 26 C 4.677404 10.844660 8.429412 7.301160 7.222634 27 C 6.056674 12.022011 9.446075 8.642537 8.556388 28 C 6.763773 12.233612 9.302716 9.136624 9.067797 29 C 6.318065 11.301191 8.099749 8.410627 8.370160 30 C 5.010539 10.044421 6.896081 7.027390 7.002980 31 C 8.187785 13.542876 10.547893 10.561478 10.485224 32 H 8.292517 5.824122 5.459478 5.620217 6.150624 33 H 4.971054 6.043227 5.590871 2.744235 3.456958 34 H 4.758276 2.556755 4.535626 2.447693 1.986686 35 H 8.069283 2.589365 4.541898 6.110763 5.812240 36 H 3.758869 6.099491 2.204166 3.376443 3.655250 37 H 2.416026 9.179649 7.672419 5.200702 5.096875 38 H 4.386851 10.877330 8.813499 7.142581 7.049869 39 H 6.740798 12.875098 10.471434 9.423188 9.320701 40 H 7.154150 11.660875 8.233930 9.044428 9.016623 41 H 4.968123 9.379325 5.957584 6.602644 6.610209 42 H 4.912581 6.233858 2.330847 3.303514 4.067923 43 H 3.882255 6.730115 3.886249 2.530464 3.474847 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008253 6.936251 6.025500 0.000000 10 N 15.555723 14.364400 13.522731 7.604176 0.000000 11 C 1.359379 1.320893 2.082218 8.014549 15.525205 12 C 1.320996 2.207852 1.346929 6.788264 14.302712 13 C 3.595904 2.433339 1.441873 4.663509 12.100466 14 C 4.352420 3.394935 2.484012 3.781471 11.377372 15 C 4.510337 3.316506 2.958771 4.654574 12.075045 16 C 4.499625 3.864054 3.573966 5.583773 12.923893 17 C 5.218648 4.490838 4.566162 6.621056 13.709872 18 C 5.917923 4.712110 5.055640 6.865618 13.692044 19 C 5.901164 4.252332 4.626220 6.160203 12.928483 20 C 5.221890 3.514919 3.597793 5.056101 12.135374 21 C 5.776440 4.608962 3.770539 2.379186 9.932260 22 C 6.738638 5.839265 4.842331 1.342754 8.902516 23 C 8.441854 7.958116 6.792569 2.305603 7.773704 24 C 8.859992 8.015762 6.988519 1.337405 6.858203 25 C 10.282715 9.326128 8.353189 2.437233 5.387201 26 C 11.269283 10.485831 9.432631 3.716302 4.831590 27 C 12.589970 11.710428 10.701887 4.858517 3.508415 28 C 13.006020 11.901087 11.008378 5.060240 2.592686 29 C 12.168562 10.899004 10.105376 4.217040 3.509944 30 C 10.799771 9.576682 8.754386 2.832149 4.831429 31 C 14.410327 13.253565 12.391100 6.458489 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446265 33 H 2.151416 3.234425 2.133893 6.573036 13.987011 34 H 4.316016 4.223683 3.700140 5.788172 13.147758 35 H 6.750823 5.610067 6.065011 7.792642 14.367166 36 H 6.286649 4.767130 4.184323 2.555288 9.730579 37 H 9.153813 8.852155 7.634806 3.342289 7.711088 38 H 11.109366 10.540558 9.402703 4.075724 5.629973 39 H 13.381519 12.611331 11.555026 5.821339 3.491205 40 H 12.672823 11.249663 10.561441 4.855647 3.492996 41 H 10.215200 8.837812 8.121232 2.471378 5.649683 42 H 4.206827 2.499404 2.052540 4.768938 11.975277 43 H 3.976757 3.231226 2.076993 4.543472 11.802776 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518968 0.000000 14 C 4.329776 3.270150 1.550408 0.000000 15 C 4.198979 3.791061 2.563593 1.563988 0.000000 16 C 4.365876 3.996321 3.598177 2.565738 1.398679 17 C 4.873908 5.004225 4.741154 3.836111 2.398280 18 C 5.270585 5.757726 5.121288 4.365739 2.801767 19 C 5.105567 5.599191 4.452155 3.868580 2.433041 20 C 4.557691 4.674438 3.170649 2.590838 1.396216 21 C 5.681473 4.645856 2.492374 1.478990 2.432161 22 C 6.833295 5.512346 3.559491 2.568578 3.622746 23 C 8.808043 7.152523 5.610290 4.727248 5.849969 24 C 9.018863 7.590077 5.664531 4.791296 5.769103 25 C 10.383954 9.015178 6.985207 6.162139 7.046373 26 C 11.484813 9.975337 8.100375 7.294064 8.253651 27 C 12.753126 11.299550 9.337689 8.555297 9.451374 28 C 13.025700 11.746404 9.601156 8.841506 9.606323 29 C 12.072762 10.950243 8.687146 7.940250 8.597433 30 C 10.729034 9.580804 7.345763 6.566461 7.266098 31 C 14.400161 13.154482 10.974217 10.236580 10.960838 32 H 1.081825 3.133764 4.456680 5.287718 4.952578 33 H 3.149705 1.080257 2.848676 3.379756 4.186183 34 H 4.510033 3.769639 3.836552 2.794793 2.180940 35 H 6.059818 6.716112 6.196504 5.451136 3.887483 36 H 5.965112 5.257680 2.898672 2.195615 2.671414 37 H 9.629060 7.865011 6.519954 5.672735 6.812816 38 H 11.451744 9.805154 8.141296 7.339052 8.390497 39 H 13.615691 12.079103 10.215584 9.441072 10.381672 40 H 12.469063 11.495869 9.143112 8.436054 8.970734 41 H 10.032667 9.047141 6.716770 5.958783 6.533087 42 H 3.746846 3.333262 1.087787 2.178506 2.831403 43 H 4.105020 2.764669 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805244 2.397333 1.385386 0.000000 20 C 2.395613 2.722960 2.371112 1.369711 0.000000 21 C 3.550224 4.681518 4.983465 4.277762 3.001215 22 C 4.499329 5.668187 6.089949 5.494950 4.297064 23 C 6.443077 7.635024 8.235265 7.801050 6.666193 24 C 6.553097 7.636246 8.005409 7.403238 6.311121 25 C 7.860037 8.854150 9.104427 8.441183 7.427826 26 C 8.978120 10.008953 10.353489 9.760271 8.737623 27 C 10.205321 11.173278 11.427531 10.789990 9.824465 28 C 10.446516 11.313080 11.397053 10.665125 9.782305 29 C 9.509702 10.311778 10.280696 9.477070 8.637181 30 C 8.183625 9.042799 9.079142 8.294134 7.385327 31 C 11.806762 12.625454 12.648653 11.896884 11.066898 32 H 5.022110 5.272427 5.523185 5.428407 5.116983 33 H 4.326172 5.477180 6.377086 6.268824 5.258797 34 H 1.083531 2.130841 3.400322 3.887344 3.398334 35 H 3.398204 2.138707 1.090203 2.177626 3.378654 36 H 3.946846 4.857395 4.848442 3.904649 2.692594 37 H 7.301772 8.500305 9.179455 8.815791 7.695206 38 H 9.019518 10.118921 10.601331 10.097315 9.031127 39 H 11.084378 12.076727 12.391834 11.797245 10.820071 40 H 9.928057 10.632439 10.461332 9.592849 8.845140 41 H 7.522116 8.312513 8.234604 7.375527 6.506926 42 H 4.065623 5.020523 5.103039 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789413 2.423890 0.000000 24 C 3.527468 2.224309 1.406340 0.000000 25 C 4.807227 3.606973 2.556707 1.471263 0.000000 26 C 6.024341 4.730849 3.021044 2.508261 1.401756 27 C 7.223786 5.989064 4.406320 3.777515 2.421757 28 C 7.419233 6.334518 5.220163 4.265555 2.794516 29 C 6.476098 5.552595 4.974131 3.757550 2.422311 30 C 5.109527 4.168267 3.798981 2.478794 1.402549 31 C 8.799523 7.748789 6.624682 5.695427 4.224411 32 H 6.611472 7.815836 9.848803 10.014927 11.361006 33 H 4.654334 5.272046 6.597494 7.208661 8.652908 34 H 3.878785 4.603132 6.249847 6.590031 7.960223 35 H 6.019940 7.085478 9.179666 8.917371 9.955644 36 H 1.085201 2.089218 4.458217 3.868045 4.927861 37 H 4.835976 3.487021 1.081745 2.240928 2.944408 38 H 6.207377 4.846080 2.715240 2.748227 2.168120 39 H 8.158207 6.877192 5.059283 4.653595 3.405199 40 H 6.957992 6.194947 5.919798 4.625527 3.406408 41 H 4.481338 3.781372 4.074397 2.669587 2.150292 42 H 2.694859 3.885131 6.084225 5.896037 7.091720 43 H 2.764674 3.472131 5.189056 5.367219 6.681836 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493419 13.745718 13.970250 12.973691 11.643828 33 H 9.498690 10.850625 11.413447 10.727878 9.359913 34 H 8.962687 10.244794 10.626489 9.803560 8.458168 35 H 11.200764 12.229375 12.146126 11.013158 9.865958 36 H 6.255104 7.328278 7.317855 6.226113 4.926086 37 H 2.887133 4.220895 5.270264 5.310335 4.321313 38 H 1.084427 2.129152 3.385708 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876278 40 H 3.877716 3.412338 2.159686 1.084519 2.147648 41 H 3.398000 3.875986 3.396085 2.145543 1.084093 42 H 8.293345 9.444772 9.557072 8.540268 7.252794 43 H 7.688000 8.939202 9.300286 8.493902 7.168919 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831837 4.165772 0.000000 34 H 12.013290 5.238467 3.875782 0.000000 35 H 13.354615 6.164874 7.358855 4.263599 0.000000 36 H 8.635669 6.801063 5.435323 4.512437 5.832500 37 H 6.602047 10.685253 7.203756 6.999224 10.108695 38 H 4.578057 12.489804 9.224945 8.874677 11.476758 39 H 2.673830 14.627344 11.564066 11.055292 13.194928 40 H 2.675627 13.320172 11.360359 10.322344 11.135919 41 H 4.595037 10.901733 8.938397 7.911360 9.007796 42 H 10.880838 4.589657 3.830966 4.538074 6.141138 43 H 10.675113 5.132819 2.758121 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610498 2.214445 0.000000 39 H 8.328988 4.661682 2.450518 0.000000 40 H 6.550268 6.335748 4.961975 4.307476 0.000000 41 H 4.118219 4.806570 4.304342 4.960324 2.477911 42 H 2.674513 7.057385 8.464864 10.376279 8.880128 43 H 3.312648 6.016627 7.648477 9.759240 9.028121 41 42 43 41 H 0.000000 42 H 6.517036 0.000000 43 H 6.661485 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149014 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991209320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000087 -0.000049 0.000027 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3110 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000414 -0.000000002 -0.000000000 2 9 -0.000001359 0.000000822 0.000000559 3 9 0.000000206 -0.000000104 -0.000000055 4 8 -0.000000798 -0.000000065 -0.000000235 5 1 -0.000000962 0.000000206 0.000000024 6 7 -0.000001538 -0.000000607 -0.000000775 7 7 -0.000001031 -0.000000501 -0.000000807 8 7 -0.000000738 -0.000000658 -0.000000721 9 7 0.000000531 -0.000000143 -0.000000012 10 7 0.000002609 0.000000195 0.000000553 11 6 -0.000001393 -0.000000401 -0.000000678 12 6 -0.000001551 -0.000000525 -0.000000679 13 6 -0.000000674 -0.000000483 -0.000000376 14 6 -0.000000592 -0.000000028 -0.000000180 15 6 -0.000000375 -0.000000172 0.000000333 16 6 -0.000000919 0.000000493 0.000000183 17 6 -0.000001026 0.000000685 0.000000456 18 6 -0.000000693 0.000000254 0.000000391 19 6 -0.000000316 0.000000913 0.000000278 20 6 -0.000000224 -0.000000015 0.000000166 21 6 -0.000000066 -0.000000192 -0.000000146 22 6 0.000000056 0.000000120 0.000000076 23 6 0.000000125 0.000000028 -0.000000134 24 6 0.000000406 0.000000118 0.000000240 25 6 0.000000977 0.000000097 0.000000151 26 6 0.000001026 0.000000097 0.000000067 27 6 0.000001423 0.000000159 0.000000327 28 6 0.000001832 0.000000104 0.000000305 29 6 0.000001738 0.000000153 0.000000436 30 6 0.000001367 -0.000000063 0.000000211 31 6 0.000002180 0.000000257 0.000000729 32 1 -0.000001470 -0.000000576 -0.000000815 33 1 -0.000001477 -0.000000519 -0.000000728 34 1 -0.000001275 0.000000375 0.000000195 35 1 -0.000000737 0.000000832 0.000000685 36 1 0.000000262 -0.000000099 -0.000000027 37 1 0.000000010 0.000000021 0.000000016 38 1 0.000000707 0.000000040 0.000000137 39 1 0.000001442 0.000000099 0.000000368 40 1 0.000002056 0.000000171 0.000000488 41 1 0.000001299 0.000000104 0.000000284 42 1 -0.000000156 -0.000000517 -0.000000582 43 1 -0.000000467 -0.000000672 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000061 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 2.09D-11 DEPred=-7.91D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -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 --- 0.00045 0.00304 0.00515 0.00617 0.00850 Eigenvalues --- 0.01153 0.01489 0.01524 0.01694 0.01791 Eigenvalues --- 0.01815 0.01848 0.01905 0.02024 0.02065 Eigenvalues --- 0.02075 0.02120 0.02128 0.02133 0.02172 Eigenvalues --- 0.02175 0.02189 0.02201 0.02213 0.02233 Eigenvalues --- 0.02306 0.02366 0.02429 0.02478 0.02512 Eigenvalues --- 0.02528 0.03961 0.04701 0.04937 0.05405 Eigenvalues --- 0.05579 0.06275 0.06647 0.07085 0.07303 Eigenvalues --- 0.07586 0.08459 0.09376 0.11317 0.12713 Eigenvalues --- 0.14750 0.15698 0.15838 0.15913 0.15958 Eigenvalues --- 0.15999 0.16006 0.16007 0.16032 0.16083 Eigenvalues --- 0.16204 0.16359 0.18684 0.21037 0.22025 Eigenvalues --- 0.22620 0.22911 0.23072 0.23633 0.23780 Eigenvalues --- 0.23931 0.24159 0.24264 0.24753 0.25033 Eigenvalues --- 0.25154 0.25378 0.25449 0.25881 0.26267 Eigenvalues --- 0.27463 0.28435 0.31734 0.33219 0.34318 Eigenvalues --- 0.34386 0.34751 0.34982 0.35243 0.35326 Eigenvalues --- 0.35358 0.35388 0.35447 0.35564 0.35812 Eigenvalues --- 0.35873 0.36001 0.36436 0.36828 0.39802 Eigenvalues --- 0.40504 0.40769 0.41319 0.41749 0.42406 Eigenvalues --- 0.43029 0.43562 0.44835 0.45584 0.45778 Eigenvalues --- 0.46545 0.46581 0.46794 0.47273 0.48585 Eigenvalues --- 0.49128 0.50324 0.51444 0.51755 0.52231 Eigenvalues --- 0.53570 0.54073 0.54246 0.56073 0.57434 Eigenvalues --- 0.59799 0.65816 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.05933151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27494 0.72506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61014 -0.00000 -0.00000 0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 0.00000 -0.00000 1.95783 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88463 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 -0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 -0.00000 0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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0.00000 -0.00001 0.00000 -0.00001 3.13666 D5 -2.88438 -0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 0.00000 -0.78193 D7 1.29794 -0.00000 0.00000 -0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11276 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 0.00000 -0.03059 D20 1.78164 0.00000 -0.00000 -0.00000 -0.00000 1.78164 D21 -0.33476 -0.00000 -0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41187 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 0.00000 -0.00000 2.00237 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18294 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11153 0.00000 0.00000 -0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00001 -0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 -0.00000 0.00000 1.21313 D49 2.25160 0.00000 0.00000 -0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07766 D72 -3.12265 0.00000 -0.00001 0.00000 -0.00001 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 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-0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 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 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.336019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190618 5.354106 7.722201 2 9 0 -0.344632 7.429117 1.436369 3 9 0 2.935296 10.161327 4.811830 4 8 0 2.705974 5.928591 5.037250 5 1 0 1.759630 5.737545 4.981074 6 7 0 5.192517 6.072634 1.650329 7 7 0 4.919213 8.139594 2.530210 8 7 0 4.746493 7.191473 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145829 15.957049 11 6 0 5.184445 7.418037 1.456075 12 6 0 4.908885 5.969450 2.936383 13 6 0 4.399289 7.547561 4.832451 14 6 0 2.894564 7.320995 5.129491 15 6 0 2.003237 8.103128 4.109755 16 6 0 1.188527 7.401933 3.214838 17 6 0 0.434562 8.117073 2.295694 18 6 0 0.418753 9.513223 2.279197 19 6 0 1.253081 10.205482 3.141733 20 6 0 2.035536 9.495649 4.013519 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765938 5.502187 9.344347 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087273 6.426582 12.139272 27 6 0 0.738356 6.892053 13.397492 28 6 0 0.568991 8.267556 13.606989 29 6 0 0.752896 9.169316 12.548697 30 6 0 1.101209 8.693362 11.295442 31 6 0 0.208369 8.751774 14.903171 32 1 0 5.385816 7.880662 0.499114 33 1 0 4.813283 5.058844 3.509631 34 1 0 1.163272 6.319339 3.177522 35 1 0 -0.289957 10.011565 1.617435 36 1 0 2.551171 8.921208 6.593092 37 1 0 1.619598 4.619117 9.951756 38 1 0 1.218470 5.359172 11.999973 39 1 0 0.597975 6.196834 14.217709 40 1 0 0.621724 10.233149 12.713731 41 1 0 1.244642 9.382796 10.471207 42 1 0 4.654372 8.595588 4.973355 43 1 0 4.976532 6.932575 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668702 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811410 5.704896 5.639818 4.204150 4.794878 7 N 6.493146 5.423037 3.637186 4.009016 4.664712 8 N 5.283237 5.490778 3.725148 2.861209 3.645721 9 N 2.604125 7.645059 4.748378 4.206355 4.260589 10 N 9.347135 14.624110 11.591814 11.721046 11.640086 11 C 7.244801 5.529123 4.883175 4.602834 5.194134 12 C 5.538201 5.655096 4.998419 3.044360 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737619 3.628933 2.370869 4.898538 4.858212 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875555 2.395535 2.693460 22 C 1.772503 6.664722 4.185790 2.866172 2.986575 23 C 1.683341 8.408548 6.604445 4.429060 4.369621 24 C 2.562535 8.546216 6.069026 4.898915 4.877798 25 C 3.992492 9.772809 7.075510 6.358728 6.313708 26 C 4.677402 10.844702 8.429408 7.301158 7.222648 27 C 6.056672 12.022053 9.446073 8.642536 8.556400 28 C 6.763771 12.233629 9.302720 9.136624 9.067800 29 C 6.318064 11.301181 8.099757 8.410627 8.370155 30 C 5.010538 10.044406 6.896088 7.027390 7.002973 31 C 8.187783 13.542895 10.547898 10.561478 10.485228 32 H 8.292512 5.824119 5.459487 5.620214 6.150621 33 H 4.971046 6.043235 5.590875 2.744235 3.456960 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069284 2.589365 4.541898 6.110762 5.812239 36 H 3.758869 6.099492 2.204165 3.376443 3.655250 37 H 2.416027 9.179657 7.672417 5.200702 5.096878 38 H 4.386847 10.877393 8.813489 7.142578 7.049891 39 H 6.740795 12.875157 10.471430 9.423187 9.320720 40 H 7.154150 11.660847 8.233943 9.044429 9.016611 41 H 4.968123 9.379283 5.957597 6.602645 6.610191 42 H 4.912580 6.233856 2.330848 3.303515 4.067923 43 H 3.882250 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364401 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014548 15.525205 12 C 1.320996 2.207852 1.346929 6.788260 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781471 11.377373 15 C 4.510342 3.316506 2.958772 4.654576 12.075053 16 C 4.499629 3.864050 3.573966 5.583779 12.923905 17 C 5.218655 4.490835 4.566164 6.621063 13.709888 18 C 5.917934 4.712113 5.055645 6.865622 13.692060 19 C 5.901176 4.252338 4.626227 6.160205 12.928495 20 C 5.221899 3.514923 3.597798 5.056103 12.135383 21 C 5.776440 4.608963 3.770539 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441846 7.958111 6.792562 2.305603 7.773701 24 C 8.859985 8.015758 6.988513 1.337405 6.858202 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269261 10.485812 9.432608 3.716300 4.831590 27 C 12.589950 11.710412 10.701867 4.858516 3.508415 28 C 13.006014 11.901086 11.008373 5.060241 2.592687 29 C 12.168570 10.899019 10.105388 4.217043 3.509944 30 C 10.799779 9.576697 8.754398 2.832152 4.831429 31 C 14.410321 13.253565 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446267 33 H 2.151416 3.234425 2.133893 6.573030 13.986999 34 H 4.316017 4.223676 3.700138 5.788179 13.147770 35 H 6.750836 5.610071 6.065016 7.792647 14.367184 36 H 6.286651 4.767133 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711082 38 H 11.109330 10.540525 9.402665 4.075720 5.629974 39 H 13.381490 12.611306 11.554996 5.821337 3.491205 40 H 12.672841 11.249689 10.561464 4.855651 3.492996 41 H 10.215223 8.837842 8.121260 2.471384 5.649684 42 H 4.206827 2.499406 2.052540 4.768936 11.975275 43 H 3.976756 3.231226 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518968 0.000000 14 C 4.329776 3.270151 1.550407 0.000000 15 C 4.198982 3.791065 2.563593 1.563988 0.000000 16 C 4.365876 3.996325 3.598177 2.565738 1.398679 17 C 4.873910 5.004232 4.741154 3.836111 2.398280 18 C 5.270593 5.757735 5.121289 4.365739 2.801767 19 C 5.105577 5.599200 4.452156 3.868580 2.433042 20 C 4.557699 4.674445 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833294 5.512342 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849971 24 C 9.018859 7.590070 5.664525 4.791296 5.769106 25 C 10.383950 9.015169 6.985201 6.162139 7.046377 26 C 11.484794 9.975312 8.100350 7.294059 8.253663 27 C 12.753110 11.299527 9.337668 8.555294 9.451386 28 C 13.025698 11.746395 9.601150 8.841506 9.606329 29 C 12.072774 10.950249 8.687158 7.940255 8.597433 30 C 10.729046 9.580813 7.345778 6.566465 7.266095 31 C 14.400159 13.154475 10.974213 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952581 33 H 3.149706 1.080257 2.848676 3.379757 4.186188 34 H 4.510028 3.769641 3.836552 2.794793 2.180940 35 H 6.059827 6.716121 6.196505 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865002 6.519949 5.672734 6.812818 38 H 11.451710 9.805114 8.141254 7.339043 8.390512 39 H 13.615665 12.079071 10.215552 9.441068 10.381688 40 H 12.469086 11.495887 9.143137 8.436062 8.970729 41 H 10.032693 9.047164 6.716803 5.958791 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722960 2.371111 1.369711 0.000000 21 C 3.550225 4.681518 4.983465 4.277761 3.001214 22 C 4.499332 5.668190 6.089951 5.494951 4.297064 23 C 6.443083 7.635030 8.235269 7.801052 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311124 25 C 7.860046 8.854161 9.104437 8.441189 7.427830 26 C 8.978145 10.008987 10.353519 9.760291 8.737633 27 C 10.205345 11.173311 11.427561 10.790011 9.824476 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509697 10.311771 10.280689 9.477066 8.637182 30 C 8.183617 9.042787 9.079130 8.294127 7.385326 31 C 11.806774 12.625470 12.648668 11.896895 11.066907 32 H 5.022108 5.272428 5.523193 5.428418 5.116991 33 H 4.326179 5.477189 6.377096 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692593 37 H 7.301777 8.500310 9.179459 8.815793 7.695207 38 H 9.019555 10.118970 10.601376 10.097342 9.031139 39 H 11.084412 12.076773 12.391877 11.797273 10.820085 40 H 9.928043 10.632418 10.461310 9.592837 8.845138 41 H 7.522091 8.312478 8.234569 7.375504 6.506918 42 H 4.065622 5.020521 5.103039 4.185138 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789413 2.423889 0.000000 24 C 3.527468 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611474 7.815835 9.848797 10.014924 11.361004 33 H 4.654333 5.272041 6.597482 7.208651 8.652896 34 H 3.878787 4.603136 6.249854 6.590039 7.960233 35 H 6.019939 7.085479 9.179671 8.917378 9.955654 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194951 5.919795 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084222 5.896033 7.091715 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745704 13.970250 12.973705 11.643841 33 H 9.498661 10.850598 11.413435 10.727881 9.359919 34 H 8.962714 10.244820 10.626500 9.803555 8.458160 35 H 11.200800 12.229412 12.146142 11.013147 9.865943 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557070 8.540286 7.252815 43 H 7.687961 8.939167 9.300275 8.493915 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013302 5.238461 3.875787 0.000000 35 H 13.354632 6.164883 7.358866 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832499 37 H 6.602040 10.685247 7.203746 6.999231 10.108699 38 H 4.578058 12.489773 9.224900 8.874717 11.476811 39 H 2.673830 14.627322 11.564029 11.055328 13.194980 40 H 2.675627 13.320197 11.360372 10.322328 11.135890 41 H 4.595037 10.901759 8.938417 7.911335 9.007753 42 H 10.880836 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758119 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214448 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464820 10.376245 8.880162 43 H 3.312647 6.016620 7.648414 9.759191 9.028151 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661527 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149015 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989765602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2298 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2775 82. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000383 -0.000000010 -0.000000004 2 9 -0.000001396 0.000000805 0.000000575 3 9 0.000000189 -0.000000058 -0.000000022 4 8 -0.000000901 -0.000000040 -0.000000193 5 1 -0.000000904 0.000000172 0.000000020 6 7 -0.000001659 -0.000000547 -0.000000805 7 7 -0.000000937 -0.000000526 -0.000000652 8 7 -0.000000934 -0.000000495 -0.000000654 9 7 0.000000483 -0.000000085 0.000000089 10 7 0.000002596 0.000000215 0.000000602 11 6 -0.000001373 -0.000000566 -0.000000739 12 6 -0.000001371 -0.000000532 -0.000000728 13 6 -0.000000506 -0.000000471 -0.000000542 14 6 -0.000000563 -0.000000123 -0.000000141 15 6 -0.000000510 0.000000054 0.000000091 16 6 -0.000000910 0.000000398 0.000000250 17 6 -0.000001003 0.000000598 0.000000454 18 6 -0.000000743 0.000000448 0.000000417 19 6 -0.000000262 0.000000807 0.000000303 20 6 -0.000000219 -0.000000092 0.000000126 21 6 -0.000000067 -0.000000103 0.000000005 22 6 0.000000066 -0.000000003 -0.000000067 23 6 0.000000092 0.000000012 -0.000000063 24 6 0.000000519 0.000000093 0.000000029 25 6 0.000000943 0.000000058 0.000000204 26 6 0.000000981 0.000000061 0.000000195 27 6 0.000001399 0.000000086 0.000000321 28 6 0.000001804 0.000000141 0.000000414 29 6 0.000001784 0.000000153 0.000000391 30 6 0.000001363 0.000000081 0.000000282 31 6 0.000002232 0.000000189 0.000000554 32 1 -0.000001491 -0.000000560 -0.000000771 33 1 -0.000001461 -0.000000535 -0.000000740 34 1 -0.000001232 0.000000401 0.000000199 35 1 -0.000000681 0.000000827 0.000000681 36 1 0.000000259 -0.000000124 -0.000000053 37 1 0.000000007 0.000000049 -0.000000002 38 1 0.000000680 0.000000058 0.000000150 39 1 0.000001431 0.000000112 0.000000330 40 1 0.000002080 0.000000170 0.000000481 41 1 0.000001319 0.000000088 0.000000304 42 1 -0.000000214 -0.000000560 -0.000000569 43 1 -0.000000505 -0.000000651 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000035 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= 5.46D-12 DEPred=-2.34D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -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 --- 0.00035 0.00337 0.00514 0.00641 0.00862 Eigenvalues --- 0.01151 0.01495 0.01523 0.01697 0.01795 Eigenvalues --- 0.01816 0.01856 0.01888 0.02036 0.02065 Eigenvalues --- 0.02082 0.02114 0.02128 0.02133 0.02173 Eigenvalues --- 0.02176 0.02191 0.02201 0.02212 0.02234 Eigenvalues --- 0.02310 0.02368 0.02427 0.02479 0.02512 Eigenvalues --- 0.02526 0.03969 0.04689 0.04952 0.05399 Eigenvalues --- 0.05576 0.06270 0.06653 0.07178 0.07312 Eigenvalues --- 0.07591 0.08458 0.09382 0.11555 0.12734 Eigenvalues --- 0.14876 0.15691 0.15852 0.15915 0.15964 Eigenvalues --- 0.16001 0.16006 0.16007 0.16031 0.16090 Eigenvalues --- 0.16204 0.16363 0.18732 0.20990 0.22026 Eigenvalues --- 0.22627 0.22943 0.23082 0.23606 0.23772 Eigenvalues --- 0.23920 0.24178 0.24283 0.24758 0.25020 Eigenvalues --- 0.25147 0.25379 0.25452 0.25878 0.26280 Eigenvalues --- 0.27477 0.28446 0.31803 0.33341 0.34322 Eigenvalues --- 0.34397 0.34740 0.34982 0.35244 0.35325 Eigenvalues --- 0.35356 0.35385 0.35447 0.35564 0.35813 Eigenvalues --- 0.35865 0.36019 0.36420 0.36730 0.39813 Eigenvalues --- 0.40426 0.40607 0.41276 0.41758 0.42408 Eigenvalues --- 0.43045 0.43683 0.44845 0.45586 0.45797 Eigenvalues --- 0.46479 0.46554 0.46785 0.47252 0.48620 Eigenvalues --- 0.49227 0.50442 0.51393 0.51700 0.52213 Eigenvalues --- 0.53601 0.54070 0.54252 0.56095 0.57421 Eigenvalues --- 0.59791 0.65896 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.01245365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76493 0.23507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 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0.06824 -0.00000 -0.00000 0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 -0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 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-0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 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 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.567610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354107 7.722202 2 9 0 -0.344632 7.429109 1.436370 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928591 5.037251 5 1 0 1.759634 5.737543 4.981074 6 7 0 5.192519 6.072638 1.650329 7 7 0 4.919211 8.139598 2.530209 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145830 15.957048 11 6 0 5.184443 7.418041 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547565 4.832451 14 6 0 2.894564 7.320996 5.129491 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214839 17 6 0 0.434561 8.117067 2.295695 18 6 0 0.418749 9.513217 2.279197 19 6 0 1.253074 10.205479 3.141733 20 6 0 2.035531 9.495647 4.013519 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344347 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087256 6.426581 12.139268 27 6 0 0.738338 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752914 9.169318 12.548701 30 6 0 1.101226 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903171 32 1 0 5.385812 7.880666 0.499113 33 1 0 4.813288 5.058848 3.509632 34 1 0 1.163274 6.319335 3.177523 35 1 0 -0.289963 10.011557 1.617435 36 1 0 2.551170 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951756 38 1 0 1.218438 5.359169 11.999965 39 1 0 0.597943 6.196832 14.217701 40 1 0 0.621756 10.233151 12.713738 41 1 0 1.244674 9.382799 10.471214 42 1 0 4.654370 8.595592 4.973354 43 1 0 4.976534 6.932580 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088359 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811410 5.704895 5.639819 4.204150 4.794877 7 N 6.493146 5.423036 3.637187 4.009016 4.664711 8 N 5.283237 5.490777 3.725148 2.861209 3.645720 9 N 2.604125 7.645059 4.748377 4.206355 4.260590 10 N 9.347135 14.624109 11.591811 11.721046 11.640086 11 C 7.244801 5.529121 4.883176 4.602834 5.194133 12 C 5.538202 5.655096 4.998419 3.044360 3.761960 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532690 16 C 5.051148 2.348247 3.635360 2.791876 2.493177 17 C 6.337561 1.348654 4.094335 4.179102 3.824815 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737618 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814796 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986576 23 C 1.683341 8.408546 6.604444 4.429060 4.369621 24 C 2.562535 8.546215 6.069024 4.898915 4.877798 25 C 3.992492 9.772808 7.075508 6.358728 6.313709 26 C 4.677402 10.844694 8.429407 7.301158 7.222646 27 C 6.056672 12.022046 9.446072 8.642536 8.556398 28 C 6.763771 12.233629 9.302718 9.136623 9.067801 29 C 6.318064 11.301187 8.099754 8.410627 8.370158 30 C 5.010539 10.044413 6.896085 7.027390 7.002976 31 C 8.187783 13.542894 10.547896 10.561477 10.485229 32 H 8.292512 5.824117 5.459488 5.620214 6.150619 33 H 4.971046 6.043235 5.590876 2.744235 3.456960 34 H 4.758279 2.556754 4.535626 2.447694 1.986686 35 H 8.069283 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376443 3.655251 37 H 2.416026 9.179656 7.672416 5.200701 5.096878 38 H 4.386847 10.877380 8.813489 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660858 8.233939 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610198 42 H 4.912580 6.233855 2.330848 3.303515 4.067923 43 H 3.882251 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510342 3.316506 2.958772 4.654576 12.075052 16 C 4.499629 3.864049 3.573966 5.583778 12.923905 17 C 5.218654 4.490834 4.566163 6.621062 13.709887 18 C 5.917934 4.712112 5.055644 6.865622 13.692059 19 C 5.901177 4.252338 4.626227 6.160205 12.928494 20 C 5.221899 3.514923 3.597798 5.056102 12.135382 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441846 7.958111 6.792562 2.305603 7.773702 24 C 8.859985 8.015758 6.988513 1.337405 6.858202 25 C 10.282709 9.326125 8.353183 2.437233 5.387201 26 C 11.269263 10.485815 9.432612 3.716301 4.831590 27 C 12.589952 11.710415 10.701870 4.858516 3.508415 28 C 13.006014 11.901086 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799776 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253565 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446266 33 H 2.151416 3.234425 2.133893 6.573030 13.986999 34 H 4.316016 4.223675 3.700137 5.788179 13.147770 35 H 6.750835 5.610069 6.065015 7.792647 14.367183 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153804 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540531 9.402672 4.075721 5.629974 39 H 13.381494 12.611311 11.555001 5.821337 3.491205 40 H 12.672836 11.249683 10.561458 4.855650 3.492996 41 H 10.215217 8.837835 8.121253 2.471383 5.649684 42 H 4.206827 2.499406 2.052540 4.768936 11.975275 43 H 3.976755 3.231226 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198982 3.791065 2.563593 1.563987 0.000000 16 C 4.365875 3.996325 3.598176 2.565738 1.398679 17 C 4.873909 5.004231 4.741153 3.836111 2.398280 18 C 5.270592 5.757734 5.121289 4.365739 2.801767 19 C 5.105577 5.599201 4.452157 3.868580 2.433043 20 C 4.557699 4.674445 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568578 3.622747 23 C 8.808036 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664526 4.791295 5.769105 25 C 10.383950 9.015170 6.985201 6.162139 7.046376 26 C 11.484797 9.975316 8.100354 7.294060 8.253660 27 C 12.753112 11.299530 9.337671 8.555294 9.451383 28 C 13.025698 11.746395 9.601150 8.841506 9.606328 29 C 12.072771 10.950246 8.687154 7.940254 8.597434 30 C 10.729043 9.580809 7.345773 6.566464 7.266097 31 C 14.400159 13.154474 10.974213 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379757 4.186188 34 H 4.510027 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716120 6.196505 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865002 6.519949 5.672734 6.812816 38 H 11.451716 9.805120 8.141262 7.339044 8.390508 39 H 13.615670 12.079076 10.215558 9.441068 10.381685 40 H 12.469081 11.495882 9.143130 8.436060 8.970732 41 H 10.032687 9.047158 6.716795 5.958789 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983465 4.277762 3.001214 22 C 4.499332 5.668190 6.089950 5.494951 4.297064 23 C 6.443082 7.635029 8.235268 7.801052 6.666193 24 C 6.553103 7.636253 8.005414 7.403241 6.311123 25 C 7.860045 8.854160 9.104435 8.441188 7.427829 26 C 8.978140 10.008980 10.353513 9.760286 8.737630 27 C 10.205341 11.173304 11.427556 10.790007 9.824473 28 C 10.446527 11.313093 11.397066 10.665134 9.782311 29 C 9.509701 10.311775 10.280693 9.477068 8.637183 30 C 8.183621 9.042792 9.079135 8.294130 7.385327 31 C 11.806774 12.625469 12.648667 11.896894 11.066905 32 H 5.022107 5.272427 5.523192 5.428418 5.116991 33 H 4.326179 5.477189 6.377095 6.268834 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692593 37 H 7.301776 8.500309 9.179457 8.815792 7.695206 38 H 9.019546 10.118958 10.601366 10.097336 9.031136 39 H 11.084405 12.076764 12.391868 11.797267 10.820082 40 H 9.928049 10.632426 10.461318 9.592842 8.845140 41 H 7.522100 8.312489 8.234580 7.375511 6.506920 42 H 4.065621 5.020521 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815835 9.848797 10.014924 11.361004 33 H 4.654333 5.272041 6.597482 7.208651 8.652896 34 H 3.878787 4.603136 6.249853 6.590039 7.960232 35 H 6.019939 7.085479 9.179670 8.917377 9.955653 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084222 5.896033 7.091716 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970249 12.973702 11.643838 33 H 9.498665 10.850601 11.413435 10.727878 9.359915 34 H 8.962709 10.244815 10.626500 9.803559 8.458164 35 H 11.200793 12.229405 12.146141 11.013153 9.865949 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557070 8.540281 7.252809 43 H 7.687968 8.939173 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013302 5.238460 3.875787 0.000000 35 H 13.354631 6.164882 7.358865 4.263599 0.000000 36 H 8.635673 6.801067 5.435322 4.512439 5.832500 37 H 6.602041 10.685246 7.203745 6.999230 10.108698 38 H 4.578057 12.489778 9.224907 8.874708 11.476799 39 H 2.673830 14.627325 11.564034 11.055321 13.194969 40 H 2.675627 13.320192 11.360367 10.322335 11.135901 41 H 4.595037 10.901754 8.938411 7.911344 9.007766 42 H 10.880836 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758119 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057382 8.464829 10.376252 8.880154 43 H 3.312646 6.016620 7.648427 9.759200 9.028142 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661516 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990602652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000014 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3177 3056. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000335 -0.000000084 -0.000000208 2 9 -0.000001350 0.000000868 0.000000639 3 9 0.000000093 -0.000000151 -0.000000135 4 8 -0.000000832 -0.000000076 -0.000000195 5 1 -0.000000966 0.000000180 0.000000035 6 7 -0.000001672 -0.000000567 -0.000000776 7 7 -0.000000924 -0.000000526 -0.000000673 8 7 -0.000000948 -0.000000518 -0.000000620 9 7 0.000000473 0.000000107 0.000000081 10 7 0.000002601 0.000000209 0.000000587 11 6 -0.000001374 -0.000000516 -0.000000749 12 6 -0.000001353 -0.000000544 -0.000000745 13 6 -0.000000533 -0.000000487 -0.000000575 14 6 -0.000000444 -0.000000135 -0.000000250 15 6 -0.000000605 0.000000281 0.000000002 16 6 -0.000000986 0.000000361 0.000000212 17 6 -0.000000983 0.000000679 0.000000424 18 6 -0.000000516 0.000000866 0.000000628 19 6 -0.000000290 -0.000000283 0.000000316 20 6 -0.000000287 0.000000445 0.000000030 21 6 -0.000000001 -0.000000044 -0.000000205 22 6 0.000000025 -0.000000084 0.000000049 23 6 0.000000044 0.000000017 0.000000134 24 6 0.000000490 -0.000000067 0.000000193 25 6 0.000000946 0.000000076 0.000000215 26 6 0.000000990 0.000000081 0.000000208 27 6 0.000001427 0.000000032 0.000000303 28 6 0.000001816 0.000000145 0.000000363 29 6 0.000001772 0.000000174 0.000000349 30 6 0.000001343 0.000000076 0.000000294 31 6 0.000002202 0.000000229 0.000000656 32 1 -0.000001488 -0.000000562 -0.000000778 33 1 -0.000001464 -0.000000533 -0.000000739 34 1 -0.000001226 0.000000379 0.000000195 35 1 -0.000000675 0.000000786 0.000000712 36 1 0.000000251 -0.000000022 -0.000000034 37 1 -0.000000010 -0.000000015 0.000000037 38 1 0.000000693 0.000000036 0.000000150 39 1 0.000001440 0.000000112 0.000000350 40 1 0.000002062 0.000000173 0.000000487 41 1 0.000001307 0.000000100 0.000000286 42 1 -0.000000218 -0.000000532 -0.000000556 43 1 -0.000000497 -0.000000665 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000051 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= -3.27D-11 DEPred=-2.57D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -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 --- 0.00040 0.00313 0.00513 0.00608 0.00853 Eigenvalues --- 0.01145 0.01493 0.01527 0.01695 0.01793 Eigenvalues --- 0.01822 0.01863 0.01909 0.02027 0.02065 Eigenvalues --- 0.02075 0.02118 0.02129 0.02133 0.02172 Eigenvalues --- 0.02175 0.02190 0.02201 0.02213 0.02238 Eigenvalues --- 0.02306 0.02368 0.02428 0.02479 0.02512 Eigenvalues --- 0.02529 0.03982 0.04705 0.04941 0.05415 Eigenvalues --- 0.05565 0.06286 0.06645 0.07105 0.07307 Eigenvalues --- 0.07571 0.08459 0.09364 0.11273 0.12724 Eigenvalues --- 0.14791 0.15717 0.15835 0.15907 0.15964 Eigenvalues --- 0.16000 0.16007 0.16013 0.16030 0.16092 Eigenvalues --- 0.16200 0.16360 0.18725 0.21137 0.22027 Eigenvalues --- 0.22629 0.22907 0.23069 0.23637 0.23779 Eigenvalues --- 0.23917 0.24169 0.24252 0.24774 0.25043 Eigenvalues --- 0.25150 0.25383 0.25465 0.25876 0.26263 Eigenvalues --- 0.27464 0.28453 0.31743 0.33287 0.34288 Eigenvalues --- 0.34386 0.34739 0.34982 0.35241 0.35325 Eigenvalues --- 0.35358 0.35392 0.35447 0.35565 0.35813 Eigenvalues --- 0.35872 0.36014 0.36438 0.36826 0.39850 Eigenvalues --- 0.40479 0.40878 0.41401 0.41788 0.42406 Eigenvalues --- 0.43120 0.43628 0.44957 0.45588 0.45798 Eigenvalues --- 0.46561 0.46629 0.46788 0.47259 0.48627 Eigenvalues --- 0.49151 0.50403 0.51525 0.51749 0.52236 Eigenvalues --- 0.53493 0.54127 0.54250 0.56015 0.57362 Eigenvalues --- 0.59794 0.65796 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.16627736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38571 0.61429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 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1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 -0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 -0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 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2.06868 -0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.12979 D41 2.00237 0.00000 0.00000 -0.00000 -0.00000 2.00237 D42 -1.08527 0.00000 0.00000 -0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 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-0.00405 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.778962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190620 5.354107 7.722201 2 9 0 -0.344631 7.429114 1.436368 3 9 0 2.935292 10.161327 4.811830 4 8 0 2.705975 5.928591 5.037250 5 1 0 1.759631 5.737544 4.981073 6 7 0 5.192518 6.072635 1.650330 7 7 0 4.919212 8.139596 2.530210 8 7 0 4.746493 7.191474 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145829 15.957049 11 6 0 5.184444 7.418038 1.456075 12 6 0 4.908887 5.969451 2.936384 13 6 0 4.399288 7.547563 4.832451 14 6 0 2.894563 7.320996 5.129491 15 6 0 2.003236 8.103127 4.109754 16 6 0 1.188527 7.401931 3.214837 17 6 0 0.434562 8.117071 2.295693 18 6 0 0.418752 9.513221 2.279196 19 6 0 1.253078 10.205481 3.141733 20 6 0 2.035533 9.495648 4.013519 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074008 26 6 0 1.087267 6.426582 12.139271 27 6 0 0.738349 6.892052 13.397490 28 6 0 0.568991 8.267556 13.606989 29 6 0 0.752904 9.169317 12.548699 30 6 0 1.101216 8.693363 11.295444 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385814 7.880663 0.499114 33 1 0 4.813286 5.058846 3.509632 34 1 0 1.163273 6.319338 3.177522 35 1 0 -0.289959 10.011562 1.617433 36 1 0 2.551170 8.921208 6.593092 37 1 0 1.619601 4.619117 9.951756 38 1 0 1.218458 5.359171 11.999970 39 1 0 0.597963 6.196833 14.217706 40 1 0 0.621737 10.233150 12.713735 41 1 0 1.244654 9.382797 10.471210 42 1 0 4.654370 8.595590 4.973355 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811410 5.704895 5.639819 4.204150 4.794878 7 N 6.493146 5.423036 3.637187 4.009016 4.664712 8 N 5.283237 5.490777 3.725148 2.861209 3.645720 9 N 2.604125 7.645060 4.748378 4.206355 4.260590 10 N 9.347135 14.624112 11.591813 11.721046 11.640086 11 C 7.244801 5.529121 4.883176 4.602834 5.194133 12 C 5.538201 5.655096 4.998420 3.044360 3.761960 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628933 2.370869 4.898539 4.858212 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875555 2.395535 2.693460 22 C 1.772502 6.664723 4.185790 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429060 4.369621 24 C 2.562535 8.546217 6.069025 4.898915 4.877798 25 C 3.992492 9.772810 7.075509 6.358728 6.313709 26 C 4.677402 10.844701 8.429407 7.301158 7.222647 27 C 6.056671 12.022052 9.446072 8.642536 8.556400 28 C 6.763771 12.233631 9.302719 9.136624 9.067801 29 C 6.318064 11.301185 8.099756 8.410627 8.370156 30 C 5.010538 10.044411 6.896087 7.027390 7.002975 31 C 8.187783 13.542897 10.547897 10.561477 10.485229 32 H 8.292511 5.824117 5.459488 5.620214 6.150620 33 H 4.971046 6.043236 5.590876 2.744236 3.456961 34 H 4.758280 2.556754 4.535626 2.447693 1.986687 35 H 8.069284 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672417 5.200702 5.096879 38 H 4.386847 10.877390 8.813489 7.142578 7.049890 39 H 6.740795 12.875155 10.471429 9.423186 9.320719 40 H 7.154150 11.660853 8.233942 9.044429 9.016614 41 H 4.968123 9.379290 5.957596 6.602645 6.610194 42 H 4.912580 6.233856 2.330848 3.303515 4.067923 43 H 3.882250 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781471 11.377373 15 C 4.510342 3.316505 2.958772 4.654577 12.075053 16 C 4.499629 3.864049 3.573966 5.583779 12.923906 17 C 5.218655 4.490834 4.566163 6.621063 13.709889 18 C 5.917934 4.712112 5.055644 6.865623 13.692062 19 C 5.901176 4.252338 4.626227 6.160206 12.928496 20 C 5.221899 3.514923 3.597798 5.056103 12.135383 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792562 2.305603 7.773701 24 C 8.859985 8.015758 6.988513 1.337405 6.858202 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269261 10.485813 9.432609 3.716301 4.831590 27 C 12.589950 11.710413 10.701868 4.858516 3.508415 28 C 13.006013 11.901086 11.008373 5.060241 2.592687 29 C 12.168569 10.899017 10.105386 4.217043 3.509945 30 C 10.799778 9.576695 8.754396 2.832152 4.831430 31 C 14.410321 13.253565 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446266 33 H 2.151416 3.234425 2.133893 6.573030 13.986999 34 H 4.316016 4.223675 3.700137 5.788180 13.147772 35 H 6.750835 5.610069 6.065016 7.792648 14.367186 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153804 8.852149 7.634800 3.342289 7.711082 38 H 11.109331 10.540527 9.402667 4.075720 5.629974 39 H 13.381491 12.611308 11.554997 5.821337 3.491206 40 H 12.672839 11.249686 10.561462 4.855651 3.492996 41 H 10.215220 8.837839 8.121257 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975275 43 H 3.976755 3.231227 2.076993 4.543464 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198982 3.791065 2.563593 1.563988 0.000000 16 C 4.365875 3.996325 3.598177 2.565738 1.398679 17 C 4.873909 5.004231 4.741153 3.836111 2.398280 18 C 5.270592 5.757735 5.121289 4.365739 2.801767 19 C 5.105577 5.599201 4.452157 3.868580 2.433042 20 C 4.557699 4.674446 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568578 3.622747 23 C 8.808036 7.152513 5.610284 4.727247 5.849971 24 C 9.018858 7.590069 5.664525 4.791296 5.769106 25 C 10.383950 9.015169 6.985200 6.162139 7.046378 26 C 11.484795 9.975313 8.100351 7.294059 8.253662 27 C 12.753110 11.299527 9.337669 8.555294 9.451385 28 C 13.025698 11.746395 9.601150 8.841506 9.606329 29 C 12.072772 10.950248 8.687156 7.940254 8.597434 30 C 10.729044 9.580811 7.345775 6.566465 7.266096 31 C 14.400159 13.154474 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379757 4.186188 34 H 4.510027 3.769641 3.836551 2.794793 2.180940 35 H 6.059826 6.716121 6.196505 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865001 6.519949 5.672734 6.812817 38 H 11.451712 9.805116 8.141257 7.339044 8.390511 39 H 13.615667 12.079072 10.215554 9.441068 10.381687 40 H 12.469084 11.495884 9.143134 8.436061 8.970731 41 H 10.032690 9.047161 6.716800 5.958790 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001214 22 C 4.499332 5.668191 6.089951 5.494951 4.297064 23 C 6.443083 7.635031 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311124 25 C 7.860047 8.854162 9.104437 8.441190 7.427830 26 C 8.978144 10.008985 10.353518 9.760290 8.737633 27 C 10.205345 11.173310 11.427561 10.790010 9.824476 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509700 10.311774 10.280692 9.477068 8.637183 30 C 8.183619 9.042790 9.079133 8.294129 7.385327 31 C 11.806775 12.625471 12.648669 11.896896 11.066907 32 H 5.022107 5.272427 5.523192 5.428418 5.116991 33 H 4.326179 5.477189 6.377096 6.268834 5.258804 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904648 2.692594 37 H 7.301777 8.500311 9.179459 8.815793 7.695207 38 H 9.019552 10.118967 10.601373 10.097341 9.031138 39 H 11.084410 12.076771 12.391875 11.797272 10.820085 40 H 9.928046 10.632422 10.461315 9.592840 8.845139 41 H 7.522095 8.312483 8.234575 7.375508 6.506919 42 H 4.065621 5.020521 5.103039 4.185138 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815835 9.848796 10.014923 11.361004 33 H 4.654333 5.272041 6.597482 7.208651 8.652896 34 H 3.878787 4.603137 6.249854 6.590040 7.960234 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194950 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084221 5.896033 7.091715 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493403 13.745704 13.970249 12.973704 11.643840 33 H 9.498662 10.850598 11.413434 10.727879 9.359917 34 H 8.962713 10.244819 10.626501 9.803558 8.458162 35 H 11.200799 12.229411 12.146143 11.013151 9.865947 36 H 6.255100 7.328276 7.317858 6.226120 4.926094 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293321 9.444751 9.557069 8.540284 7.252812 43 H 7.687963 8.939168 9.300274 8.493912 7.168933 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831824 4.165772 0.000000 34 H 12.013303 5.238460 3.875788 0.000000 35 H 13.354634 6.164882 7.358866 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832500 37 H 6.602041 10.685246 7.203745 6.999231 10.108700 38 H 4.578058 12.489775 9.224902 8.874715 11.476808 39 H 2.673830 14.627323 11.564030 11.055327 13.194977 40 H 2.675628 13.320195 11.360370 10.322332 11.135897 41 H 4.595037 10.901757 8.938414 7.911339 9.007760 42 H 10.880836 4.589658 3.830965 4.538072 6.141138 43 H 10.675101 5.132820 2.758118 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464823 10.376247 8.880159 43 H 3.312646 6.016619 7.648418 9.759194 9.028147 41 42 43 41 H 0.000000 42 H 6.517075 0.000000 43 H 6.661522 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989921873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1272 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000037 -0.000000067 2 9 -0.000001378 0.000000829 0.000000598 3 9 0.000000138 -0.000000100 -0.000000078 4 8 -0.000000889 -0.000000059 -0.000000195 5 1 -0.000000916 0.000000176 0.000000024 6 7 -0.000001665 -0.000000574 -0.000000777 7 7 -0.000000930 -0.000000518 -0.000000662 8 7 -0.000000938 -0.000000525 -0.000000648 9 7 0.000000489 -0.000000047 0.000000067 10 7 0.000002596 0.000000217 0.000000610 11 6 -0.000001375 -0.000000525 -0.000000741 12 6 -0.000001366 -0.000000540 -0.000000732 13 6 -0.000000516 -0.000000478 -0.000000541 14 6 -0.000000521 -0.000000116 -0.000000149 15 6 -0.000000539 0.000000122 0.000000066 16 6 -0.000000941 0.000000401 0.000000233 17 6 -0.000001004 0.000000574 0.000000444 18 6 -0.000000694 0.000000519 0.000000452 19 6 -0.000000245 0.000000594 0.000000338 20 6 -0.000000204 0.000000038 0.000000130 21 6 -0.000000055 -0.000000096 -0.000000050 22 6 0.000000057 0.000000010 -0.000000042 23 6 0.000000076 0.000000014 -0.000000005 24 6 0.000000503 0.000000057 0.000000074 25 6 0.000000950 0.000000054 0.000000210 26 6 0.000000988 0.000000078 0.000000209 27 6 0.000001409 0.000000112 0.000000322 28 6 0.000001805 0.000000151 0.000000407 29 6 0.000001766 0.000000133 0.000000411 30 6 0.000001342 0.000000091 0.000000308 31 6 0.000002243 0.000000176 0.000000508 32 1 -0.000001490 -0.000000559 -0.000000779 33 1 -0.000001461 -0.000000526 -0.000000746 34 1 -0.000001228 0.000000394 0.000000196 35 1 -0.000000690 0.000000829 0.000000681 36 1 0.000000257 -0.000000106 -0.000000049 37 1 0.000000003 0.000000027 0.000000013 38 1 0.000000678 0.000000043 0.000000147 39 1 0.000001429 0.000000114 0.000000327 40 1 0.000002083 0.000000159 0.000000479 41 1 0.000001322 0.000000094 0.000000295 42 1 -0.000000214 -0.000000552 -0.000000569 43 1 -0.000000504 -0.000000648 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000017 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= 2.05D-11 DEPred=-2.78D-12 R=-7.36D+00 Trust test=-7.36D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00036 0.00333 0.00513 0.00629 0.00860 Eigenvalues --- 0.01149 0.01494 0.01523 0.01697 0.01795 Eigenvalues --- 0.01816 0.01860 0.01885 0.02035 0.02065 Eigenvalues --- 0.02079 0.02115 0.02128 0.02133 0.02173 Eigenvalues --- 0.02176 0.02191 0.02201 0.02211 0.02234 Eigenvalues --- 0.02309 0.02369 0.02428 0.02479 0.02511 Eigenvalues --- 0.02527 0.03983 0.04696 0.04954 0.05407 Eigenvalues --- 0.05580 0.06266 0.06652 0.07172 0.07323 Eigenvalues --- 0.07583 0.08458 0.09381 0.11493 0.12741 Eigenvalues --- 0.14860 0.15689 0.15852 0.15912 0.15961 Eigenvalues --- 0.16000 0.16007 0.16011 0.16032 0.16092 Eigenvalues --- 0.16203 0.16370 0.18715 0.21001 0.22026 Eigenvalues --- 0.22635 0.22940 0.23080 0.23617 0.23773 Eigenvalues --- 0.23922 0.24181 0.24280 0.24763 0.25021 Eigenvalues --- 0.25150 0.25379 0.25473 0.25876 0.26273 Eigenvalues --- 0.27472 0.28451 0.31814 0.33312 0.34313 Eigenvalues --- 0.34383 0.34748 0.34983 0.35243 0.35325 Eigenvalues --- 0.35357 0.35386 0.35448 0.35566 0.35813 Eigenvalues --- 0.35868 0.36018 0.36422 0.36733 0.39825 Eigenvalues --- 0.40469 0.40669 0.41273 0.41757 0.42408 Eigenvalues --- 0.43068 0.43700 0.44877 0.45592 0.45809 Eigenvalues --- 0.46501 0.46559 0.46791 0.47239 0.48639 Eigenvalues --- 0.49200 0.50434 0.51403 0.51699 0.52210 Eigenvalues --- 0.53660 0.54068 0.54268 0.56087 0.57372 Eigenvalues --- 0.59790 0.65805 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.24997391D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77829 0.22171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 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2.04659 A41 2.08579 -0.00000 -0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 -0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 -0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 -0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 0.00000 2.19069 A48 2.12427 -0.00000 -0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 -0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 0.00000 2.12248 A56 2.08022 0.00000 -0.00000 0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 -0.00000 0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 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0.06824 0.00000 -0.00000 0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08475 -0.00000 -0.00000 0.00000 -0.00000 -3.08475 D80 0.05716 -0.00000 -0.00000 0.00000 -0.00000 0.05716 D81 0.06736 -0.00000 -0.00000 -0.00000 -0.00000 0.06736 D82 -3.07392 -0.00000 -0.00000 -0.00000 -0.00000 -3.07392 D83 -3.13888 0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 -0.00000 -0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 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 0.000001 0.000004 YES Predicted change in Energy=-2.216140D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190620 5.354107 7.722201 2 9 0 -0.344631 7.429113 1.436368 3 9 0 2.935292 10.161328 4.811830 4 8 0 2.705976 5.928591 5.037250 5 1 0 1.759632 5.737544 4.981073 6 7 0 5.192519 6.072635 1.650330 7 7 0 4.919211 8.139596 2.530209 8 7 0 4.746493 7.191475 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145829 15.957049 11 6 0 5.184444 7.418039 1.456075 12 6 0 4.908888 5.969452 2.936384 13 6 0 4.399289 7.547563 4.832451 14 6 0 2.894563 7.320996 5.129491 15 6 0 2.003236 8.103127 4.109754 16 6 0 1.188527 7.401931 3.214838 17 6 0 0.434562 8.117070 2.295694 18 6 0 0.418751 9.513220 2.279196 19 6 0 1.253077 10.205480 3.141733 20 6 0 2.035533 9.495648 4.013519 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074008 26 6 0 1.087264 6.426581 12.139270 27 6 0 0.738347 6.892052 13.397489 28 6 0 0.568991 8.267556 13.606989 29 6 0 0.752906 9.169317 12.548699 30 6 0 1.101218 8.693363 11.295445 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385814 7.880663 0.499113 33 1 0 4.813287 5.058847 3.509633 34 1 0 1.163273 6.319337 3.177522 35 1 0 -0.289960 10.011561 1.617434 36 1 0 2.551170 8.921208 6.593092 37 1 0 1.619601 4.619117 9.951756 38 1 0 1.218453 5.359171 11.999969 39 1 0 0.597958 6.196832 14.217705 40 1 0 0.621741 10.233150 12.713736 41 1 0 1.244659 9.382798 10.471211 42 1 0 4.654370 8.595591 4.973354 43 1 0 4.976532 6.932578 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811410 5.704896 5.639819 4.204149 4.794878 7 N 6.493146 5.423035 3.637187 4.009016 4.664711 8 N 5.283237 5.490777 3.725148 2.861209 3.645720 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591812 11.721046 11.640087 11 C 7.244801 5.529121 4.883177 4.602833 5.194133 12 C 5.538201 5.655097 4.998420 3.044360 3.761960 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628933 2.370869 4.898539 4.858212 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875555 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429060 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877799 25 C 3.992492 9.772809 7.075508 6.358728 6.313709 26 C 4.677402 10.844699 8.429407 7.301158 7.222647 27 C 6.056671 12.022051 9.446072 8.642536 8.556400 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301186 8.099755 8.410627 8.370157 30 C 5.010538 10.044411 6.896086 7.027390 7.002975 31 C 8.187783 13.542896 10.547897 10.561477 10.485229 32 H 8.292511 5.824117 5.459488 5.620213 6.150619 33 H 4.971046 6.043237 5.590876 2.744236 3.456961 34 H 4.758279 2.556754 4.535626 2.447694 1.986687 35 H 8.069284 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179657 7.672416 5.200702 5.096879 38 H 4.386847 10.877387 8.813489 7.142578 7.049889 39 H 6.740795 12.875152 10.471429 9.423186 9.320718 40 H 7.154150 11.660854 8.233941 9.044429 9.016614 41 H 4.968123 9.379291 5.957595 6.602645 6.610195 42 H 4.912580 6.233855 2.330848 3.303515 4.067923 43 H 3.882250 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025497 0.000000 10 N 15.555718 14.364401 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654576 12.075053 16 C 4.499629 3.864049 3.573966 5.583779 12.923906 17 C 5.218655 4.490834 4.566163 6.621063 13.709889 18 C 5.917935 4.712111 5.055644 6.865623 13.692061 19 C 5.901177 4.252338 4.626227 6.160206 12.928496 20 C 5.221900 3.514923 3.597799 5.056102 12.135383 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792562 2.305603 7.773701 24 C 8.859985 8.015758 6.988513 1.337405 6.858202 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269261 10.485813 9.432609 3.716301 4.831590 27 C 12.589950 11.710413 10.701868 4.858516 3.508415 28 C 13.006013 11.901086 11.008373 5.060241 2.592687 29 C 12.168568 10.899017 10.105385 4.217043 3.509945 30 C 10.799777 9.576695 8.754396 2.832152 4.831430 31 C 14.410321 13.253565 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446267 33 H 2.151416 3.234425 2.133893 6.573030 13.986999 34 H 4.316017 4.223675 3.700138 5.788180 13.147771 35 H 6.750836 5.610069 6.065016 7.792647 14.367185 36 H 6.286651 4.767133 4.184324 2.555288 9.730583 37 H 9.153804 8.852149 7.634800 3.342289 7.711082 38 H 11.109332 10.540528 9.402668 4.075720 5.629974 39 H 13.381492 12.611309 11.554998 5.821337 3.491205 40 H 12.672838 11.249686 10.561461 4.855651 3.492996 41 H 10.215220 8.837839 8.121256 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768936 11.975275 43 H 3.976755 3.231227 2.076993 4.543464 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563988 0.000000 16 C 4.365875 3.996326 3.598177 2.565738 1.398679 17 C 4.873909 5.004232 4.741153 3.836111 2.398280 18 C 5.270592 5.757735 5.121289 4.365739 2.801767 19 C 5.105577 5.599202 4.452157 3.868580 2.433042 20 C 4.557699 4.674446 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568578 3.622747 23 C 8.808036 7.152513 5.610285 4.727247 5.849970 24 C 9.018858 7.590069 5.664525 4.791296 5.769106 25 C 10.383950 9.015169 6.985201 6.162139 7.046377 26 C 11.484796 9.975313 8.100352 7.294059 8.253661 27 C 12.753111 11.299528 9.337669 8.555294 9.451384 28 C 13.025698 11.746395 9.601150 8.841506 9.606329 29 C 12.072772 10.950247 8.687156 7.940254 8.597434 30 C 10.729044 9.580810 7.345775 6.566465 7.266096 31 C 14.400159 13.154474 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510027 3.769641 3.836551 2.794793 2.180940 35 H 6.059826 6.716122 6.196505 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865001 6.519949 5.672734 6.812817 38 H 11.451713 9.805117 8.141258 7.339044 8.390510 39 H 13.615667 12.079073 10.215555 9.441068 10.381687 40 H 12.469083 11.495884 9.143133 8.436061 8.970731 41 H 10.032690 9.047160 6.716798 5.958790 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277761 3.001214 22 C 4.499332 5.668191 6.089951 5.494951 4.297064 23 C 6.443083 7.635030 8.235269 7.801052 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441189 7.427829 26 C 8.978143 10.008984 10.353516 9.760289 8.737632 27 C 10.205344 11.173308 11.427559 10.790009 9.824475 28 C 10.446528 11.313095 11.397067 10.665135 9.782312 29 C 9.509700 10.311774 10.280692 9.477068 8.637183 30 C 8.183620 9.042790 9.079134 8.294129 7.385327 31 C 11.806775 12.625471 12.648669 11.896895 11.066906 32 H 5.022107 5.272427 5.523192 5.428418 5.116991 33 H 4.326180 5.477190 6.377097 6.268834 5.258805 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692594 37 H 7.301777 8.500310 9.179458 8.815793 7.695207 38 H 9.019551 10.118964 10.601371 10.097339 9.031138 39 H 11.084409 12.076769 12.391874 11.797270 10.820084 40 H 9.928047 10.632423 10.461315 9.592840 8.845139 41 H 7.522096 8.312484 8.234576 7.375508 6.506920 42 H 4.065621 5.020521 5.103039 4.185138 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815835 9.848796 10.014923 11.361004 33 H 4.654333 5.272041 6.597482 7.208651 8.652896 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084222 5.896033 7.091715 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493403 13.745705 13.970249 12.973703 11.643840 33 H 9.498662 10.850599 11.413434 10.727879 9.359916 34 H 8.962712 10.244818 10.626500 9.803558 8.458163 35 H 11.200797 12.229410 12.146143 11.013152 9.865947 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557070 8.540283 7.252812 43 H 7.687964 8.939169 9.300274 8.493912 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831824 4.165772 0.000000 34 H 12.013303 5.238459 3.875789 0.000000 35 H 13.354633 6.164882 7.358867 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832500 37 H 6.602041 10.685246 7.203745 6.999230 10.108699 38 H 4.578058 12.489775 9.224903 8.874713 11.476806 39 H 2.673830 14.627323 11.564031 11.055325 13.194975 40 H 2.675628 13.320194 11.360369 10.322333 11.135898 41 H 4.595037 10.901756 8.938413 7.911340 9.007761 42 H 10.880836 4.589658 3.830965 4.538072 6.141138 43 H 10.675101 5.132820 2.758118 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464824 10.376248 8.880158 43 H 3.312646 6.016619 7.648420 9.759195 9.028145 41 42 43 41 H 0.000000 42 H 6.517074 0.000000 43 H 6.661520 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990040031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000377 -0.000000045 -0.000000045 2 9 -0.000001373 0.000000836 0.000000599 3 9 0.000000144 -0.000000095 -0.000000072 4 8 -0.000000885 -0.000000063 -0.000000200 5 1 -0.000000924 0.000000176 0.000000026 6 7 -0.000001679 -0.000000552 -0.000000801 7 7 -0.000000892 -0.000000526 -0.000000644 8 7 -0.000000950 -0.000000509 -0.000000631 9 7 0.000000481 -0.000000060 0.000000086 10 7 0.000002598 0.000000213 0.000000590 11 6 -0.000001360 -0.000000548 -0.000000743 12 6 -0.000001389 -0.000000534 -0.000000749 13 6 -0.000000513 -0.000000481 -0.000000548 14 6 -0.000000519 -0.000000109 -0.000000152 15 6 -0.000000538 0.000000092 0.000000076 16 6 -0.000000945 0.000000401 0.000000233 17 6 -0.000001010 0.000000571 0.000000437 18 6 -0.000000704 0.000000499 0.000000440 19 6 -0.000000256 0.000000644 0.000000313 20 6 -0.000000188 0.000000025 0.000000149 21 6 -0.000000059 -0.000000100 -0.000000047 22 6 0.000000051 0.000000010 -0.000000027 23 6 0.000000080 0.000000029 -0.000000011 24 6 0.000000519 0.000000050 0.000000058 25 6 0.000000949 0.000000054 0.000000205 26 6 0.000001037 0.000000085 0.000000198 27 6 0.000001462 0.000000059 0.000000321 28 6 0.000001811 0.000000129 0.000000382 29 6 0.000001732 0.000000165 0.000000350 30 6 0.000001306 0.000000068 0.000000277 31 6 0.000002215 0.000000215 0.000000616 32 1 -0.000001486 -0.000000560 -0.000000771 33 1 -0.000001470 -0.000000535 -0.000000743 34 1 -0.000001229 0.000000396 0.000000197 35 1 -0.000000683 0.000000831 0.000000683 36 1 0.000000256 -0.000000100 -0.000000049 37 1 0.000000004 0.000000043 0.000000000 38 1 0.000000713 0.000000055 0.000000160 39 1 0.000001463 0.000000117 0.000000347 40 1 0.000002042 0.000000168 0.000000478 41 1 0.000001284 0.000000089 0.000000294 42 1 -0.000000214 -0.000000551 -0.000000567 43 1 -0.000000506 -0.000000651 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 Trust test= 0.00D+00 RLast= 4.66D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00071 0.00238 0.00510 0.00595 0.00826 Eigenvalues --- 0.01136 0.01473 0.01528 0.01690 0.01770 Eigenvalues --- 0.01808 0.01824 0.01964 0.02014 0.02065 Eigenvalues --- 0.02072 0.02116 0.02128 0.02134 0.02171 Eigenvalues --- 0.02176 0.02188 0.02201 0.02217 0.02251 Eigenvalues --- 0.02313 0.02375 0.02440 0.02481 0.02515 Eigenvalues --- 0.02532 0.03984 0.04719 0.04927 0.05428 Eigenvalues --- 0.05595 0.06240 0.06645 0.06991 0.07311 Eigenvalues --- 0.07578 0.08459 0.09381 0.11387 0.12698 Eigenvalues --- 0.14602 0.15700 0.15828 0.15919 0.15956 Eigenvalues --- 0.15999 0.16006 0.16018 0.16034 0.16090 Eigenvalues --- 0.16209 0.16399 0.18655 0.21080 0.22022 Eigenvalues --- 0.22629 0.22901 0.23067 0.23642 0.23776 Eigenvalues --- 0.23913 0.24184 0.24274 0.24775 0.25022 Eigenvalues --- 0.25175 0.25372 0.25483 0.25873 0.26262 Eigenvalues --- 0.27454 0.28449 0.31778 0.33276 0.34310 Eigenvalues --- 0.34396 0.34773 0.34983 0.35247 0.35324 Eigenvalues --- 0.35355 0.35385 0.35447 0.35567 0.35812 Eigenvalues --- 0.35869 0.36017 0.36432 0.36901 0.39801 Eigenvalues --- 0.40485 0.40846 0.41350 0.41773 0.42397 Eigenvalues --- 0.43022 0.43564 0.44848 0.45576 0.45813 Eigenvalues --- 0.46482 0.46549 0.46791 0.47252 0.48659 Eigenvalues --- 0.49267 0.50322 0.51447 0.51701 0.52222 Eigenvalues --- 0.53667 0.54058 0.54229 0.56101 0.57390 Eigenvalues --- 0.59778 0.65797 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.16111607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05935 0.94065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 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0.00175 D4 3.13666 0.00000 -0.00000 0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 -0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 -0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 -0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 -0.00000 0.00000 0.00000 3.13610 D10 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 -0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 -0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 -0.00000 0.00000 -0.33476 D22 -2.41188 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0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 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0.00000 3.13524 D77 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 -0.00000 0.00000 -3.08475 D80 0.05716 0.00000 0.00000 -0.00000 0.00000 0.05716 D81 0.06736 0.00000 0.00000 -0.00000 0.00000 0.06736 D82 -3.07392 0.00000 0.00000 -0.00000 0.00000 -3.07392 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00758 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 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=-2.217506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190619 5.354107 7.722201 2 9 0 -0.344630 7.429114 1.436366 3 9 0 2.935291 10.161327 4.811830 4 8 0 2.705975 5.928591 5.037250 5 1 0 1.759631 5.737544 4.981073 6 7 0 5.192519 6.072635 1.650331 7 7 0 4.919212 8.139596 2.530210 8 7 0 4.746492 7.191475 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085132 9.145828 15.957050 11 6 0 5.184445 7.418038 1.456076 12 6 0 4.908887 5.969451 2.936385 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894562 7.320996 5.129491 15 6 0 2.003236 8.103127 4.109754 16 6 0 1.188527 7.401931 3.214837 17 6 0 0.434563 8.117070 2.295693 18 6 0 0.418752 9.513220 2.279195 19 6 0 1.253078 10.205481 3.141732 20 6 0 2.035533 9.495648 4.013518 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191632 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344346 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087267 6.426582 12.139270 27 6 0 0.738350 6.892052 13.397490 28 6 0 0.568992 8.267556 13.606989 29 6 0 0.752904 9.169317 12.548699 30 6 0 1.101216 8.693363 11.295444 31 6 0 0.208371 8.751773 14.903172 32 1 0 5.385815 7.880662 0.499114 33 1 0 4.813286 5.058846 3.509633 34 1 0 1.163273 6.319338 3.177521 35 1 0 -0.289958 10.011561 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619601 4.619118 9.951756 38 1 0 1.218458 5.359171 11.999970 39 1 0 0.597963 6.196832 14.217706 40 1 0 0.621738 10.233149 12.713735 41 1 0 1.244655 9.382797 10.471210 42 1 0 4.654370 8.595590 4.973355 43 1 0 4.976531 6.932577 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704895 5.639820 4.204150 4.794877 7 N 6.493145 5.423035 3.637188 4.009016 4.664711 8 N 5.283236 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640087 11 C 7.244801 5.529121 4.883177 4.602834 5.194133 12 C 5.538201 5.655096 4.998420 3.044360 3.761960 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986576 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546218 6.069025 4.898915 4.877799 25 C 3.992492 9.772811 7.075508 6.358728 6.313709 26 C 4.677402 10.844702 8.429407 7.301158 7.222648 27 C 6.056671 12.022053 9.446072 8.642535 8.556400 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301187 8.099755 8.410627 8.370157 30 C 5.010538 10.044412 6.896086 7.027390 7.002975 31 C 8.187783 13.542899 10.547896 10.561477 10.485230 32 H 8.292511 5.824116 5.459489 5.620214 6.150619 33 H 4.971045 6.043236 5.590876 2.744236 3.456960 34 H 4.758280 2.556754 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096879 38 H 4.386847 10.877390 8.813488 7.142577 7.049890 39 H 6.740795 12.875156 10.471428 9.423186 9.320719 40 H 7.154150 11.660855 8.233941 9.044429 9.016615 41 H 4.968123 9.379292 5.957595 6.602645 6.610195 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882249 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555717 14.364400 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302703 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510342 3.316505 2.958772 4.654577 12.075054 16 C 4.499629 3.864049 3.573965 5.583780 12.923908 17 C 5.218654 4.490833 4.566163 6.621064 13.709891 18 C 5.917934 4.712111 5.055644 6.865624 13.692064 19 C 5.901177 4.252338 4.626227 6.160207 12.928497 20 C 5.221900 3.514923 3.597799 5.056103 12.135384 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792561 2.305603 7.773701 24 C 8.859984 8.015757 6.988512 1.337405 6.858202 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269260 10.485812 9.432608 3.716300 4.831590 27 C 12.589949 11.710412 10.701867 4.858516 3.508415 28 C 13.006013 11.901085 11.008372 5.060241 2.592687 29 C 12.168568 10.899017 10.105385 4.217043 3.509945 30 C 10.799777 9.576695 8.754396 2.832152 4.831430 31 C 14.410320 13.253565 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573029 13.986998 34 H 4.316016 4.223674 3.700137 5.788181 13.147773 35 H 6.750835 5.610069 6.065015 7.792649 14.367188 36 H 6.286651 4.767133 4.184324 2.555288 9.730583 37 H 9.153803 8.852149 7.634799 3.342289 7.711082 38 H 11.109330 10.540526 9.402666 4.075720 5.629974 39 H 13.381490 12.611307 11.554997 5.821337 3.491205 40 H 12.672839 11.249686 10.561461 4.855651 3.492996 41 H 10.215220 8.837839 8.121257 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231226 2.076993 4.543464 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791065 2.563593 1.563987 0.000000 16 C 4.365874 3.996325 3.598176 2.565738 1.398679 17 C 4.873908 5.004231 4.741153 3.836111 2.398280 18 C 5.270592 5.757735 5.121288 4.365739 2.801767 19 C 5.105577 5.599201 4.452157 3.868580 2.433043 20 C 4.557699 4.674446 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622748 23 C 8.808035 7.152512 5.610284 4.727247 5.849971 24 C 9.018858 7.590068 5.664524 4.791295 5.769107 25 C 10.383949 9.015168 6.985200 6.162139 7.046378 26 C 11.484795 9.975312 8.100351 7.294059 8.253662 27 C 12.753110 11.299526 9.337668 8.555294 9.451385 28 C 13.025697 11.746394 9.601149 8.841506 9.606330 29 C 12.072772 10.950247 8.687156 7.940254 8.597435 30 C 10.729044 9.580810 7.345775 6.566465 7.266097 31 C 14.400159 13.154473 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379757 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716121 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629052 7.865000 6.519948 5.672734 6.812817 38 H 11.451711 9.805115 8.141256 7.339043 8.390511 39 H 13.615666 12.079071 10.215553 9.441067 10.381688 40 H 12.469084 11.495884 9.143133 8.436061 8.970732 41 H 10.032690 9.047161 6.716799 5.958790 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001214 22 C 4.499333 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635031 8.235270 7.801053 6.666194 24 C 6.553105 7.636256 8.005416 7.403243 6.311124 25 C 7.860047 8.854163 9.104438 8.441191 7.427830 26 C 8.978145 10.008986 10.353519 9.760291 8.737633 27 C 10.205345 11.173311 11.427562 10.790011 9.824476 28 C 10.446529 11.313097 11.397069 10.665137 9.782313 29 C 9.509701 10.311775 10.280693 9.477069 8.637184 30 C 8.183620 9.042791 9.079135 8.294130 7.385327 31 C 11.806776 12.625473 12.648671 11.896897 11.066907 32 H 5.022107 5.272426 5.523191 5.428418 5.116992 33 H 4.326179 5.477189 6.377096 6.268834 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500311 9.179459 8.815794 7.695207 38 H 9.019552 10.118967 10.601374 10.097341 9.031138 39 H 11.084411 12.076772 12.391876 11.797272 10.820085 40 H 9.928047 10.632424 10.461317 9.592841 8.845140 41 H 7.522097 8.312485 8.234576 7.375509 6.506920 42 H 4.065621 5.020521 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361003 33 H 4.654333 5.272040 6.597481 7.208650 8.652895 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019940 7.085480 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084221 5.896032 7.091715 43 H 2.764672 3.472125 5.189045 5.367207 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745704 13.970249 12.973703 11.643840 33 H 9.498661 10.850597 11.413433 10.727879 9.359916 34 H 8.962713 10.244820 10.626502 9.803559 8.458163 35 H 11.200800 12.229413 12.146145 11.013153 9.865949 36 H 6.255099 7.328276 7.317858 6.226120 4.926094 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293321 9.444750 9.557069 8.540283 7.252812 43 H 7.687962 8.939167 9.300273 8.493911 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013304 5.238459 3.875788 0.000000 35 H 13.354636 6.164881 7.358866 4.263599 0.000000 36 H 8.635673 6.801067 5.435322 4.512439 5.832501 37 H 6.602040 10.685245 7.203744 6.999231 10.108700 38 H 4.578058 12.489774 9.224901 8.874715 11.476809 39 H 2.673830 14.627322 11.564029 11.055327 13.194979 40 H 2.675628 13.320195 11.360369 10.322333 11.135899 41 H 4.595037 10.901757 8.938413 7.911341 9.007762 42 H 10.880835 4.589658 3.830965 4.538072 6.141137 43 H 10.675100 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464822 10.376247 8.880158 43 H 3.312646 6.016618 7.648417 9.759193 9.028146 41 42 43 41 H 0.000000 42 H 6.517075 0.000000 43 H 6.661521 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990166841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2858 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2496 1747. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000326 -0.000000049 -0.000000202 2 9 -0.000001377 0.000000858 0.000000639 3 9 0.000000110 -0.000000152 -0.000000150 4 8 -0.000000846 -0.000000068 -0.000000205 5 1 -0.000000954 0.000000175 0.000000039 6 7 -0.000001673 -0.000000570 -0.000000793 7 7 -0.000000945 -0.000000532 -0.000000655 8 7 -0.000000923 -0.000000512 -0.000000636 9 7 0.000000490 0.000000129 0.000000023 10 7 0.000002573 0.000000235 0.000000624 11 6 -0.000001393 -0.000000526 -0.000000749 12 6 -0.000001345 -0.000000529 -0.000000732 13 6 -0.000000524 -0.000000484 -0.000000572 14 6 -0.000000448 -0.000000119 -0.000000220 15 6 -0.000000605 0.000000269 -0.000000005 16 6 -0.000000960 0.000000363 0.000000237 17 6 -0.000000969 0.000000677 0.000000423 18 6 -0.000000539 0.000000856 0.000000631 19 6 -0.000000293 -0.000000218 0.000000306 20 6 -0.000000281 0.000000395 0.000000049 21 6 -0.000000005 -0.000000040 -0.000000191 22 6 0.000000033 -0.000000095 0.000000032 23 6 0.000000047 -0.000000012 0.000000109 24 6 0.000000481 -0.000000072 0.000000192 25 6 0.000000945 0.000000087 0.000000215 26 6 0.000000936 0.000000047 0.000000268 27 6 0.000001354 0.000000191 0.000000332 28 6 0.000001785 0.000000172 0.000000471 29 6 0.000001792 0.000000084 0.000000485 30 6 0.000001381 0.000000141 0.000000333 31 6 0.000002293 0.000000115 0.000000369 32 1 -0.000001496 -0.000000562 -0.000000778 33 1 -0.000001457 -0.000000535 -0.000000741 34 1 -0.000001226 0.000000385 0.000000195 35 1 -0.000000686 0.000000789 0.000000716 36 1 0.000000255 -0.000000048 -0.000000033 37 1 -0.000000013 -0.000000025 0.000000049 38 1 0.000000671 0.000000021 0.000000130 39 1 0.000001419 0.000000111 0.000000306 40 1 0.000002096 0.000000154 0.000000466 41 1 0.000001340 0.000000098 0.000000279 42 1 -0.000000222 -0.000000544 -0.000000561 43 1 -0.000000496 -0.000000660 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000062 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= -3.64D-12 DEPred=-2.22D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00017 0.00379 0.00512 0.00738 0.00883 Eigenvalues --- 0.01136 0.01499 0.01538 0.01702 0.01742 Eigenvalues --- 0.01798 0.01823 0.01960 0.02050 0.02065 Eigenvalues --- 0.02091 0.02117 0.02130 0.02137 0.02173 Eigenvalues --- 0.02182 0.02195 0.02202 0.02219 0.02239 Eigenvalues --- 0.02362 0.02408 0.02445 0.02475 0.02513 Eigenvalues --- 0.02540 0.04002 0.04680 0.04999 0.05404 Eigenvalues --- 0.05565 0.06281 0.06662 0.07278 0.07383 Eigenvalues --- 0.07559 0.08461 0.09356 0.11440 0.12689 Eigenvalues --- 0.14941 0.15682 0.15821 0.15925 0.15969 Eigenvalues --- 0.16002 0.16005 0.16007 0.16033 0.16096 Eigenvalues --- 0.16183 0.16389 0.18818 0.20714 0.22025 Eigenvalues --- 0.22658 0.22896 0.23091 0.23582 0.23775 Eigenvalues --- 0.23924 0.24199 0.24283 0.24756 0.25018 Eigenvalues --- 0.25161 0.25374 0.25497 0.25878 0.26255 Eigenvalues --- 0.27461 0.28459 0.31799 0.33391 0.34219 Eigenvalues --- 0.34364 0.34719 0.34982 0.35241 0.35324 Eigenvalues --- 0.35354 0.35379 0.35449 0.35567 0.35810 Eigenvalues --- 0.35869 0.36037 0.36376 0.36648 0.39822 Eigenvalues --- 0.40183 0.40511 0.41215 0.41791 0.42415 Eigenvalues --- 0.43029 0.43796 0.44989 0.45618 0.45797 Eigenvalues --- 0.46496 0.46565 0.46781 0.47256 0.48596 Eigenvalues --- 0.49250 0.50842 0.51340 0.51691 0.52217 Eigenvalues --- 0.53551 0.54057 0.54238 0.56009 0.57286 Eigenvalues --- 0.59769 0.65761 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.47580388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59625 0.40375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 -0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 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2.10956 A60 2.06868 0.00000 -0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 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0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18294 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11153 D46 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 -0.00000 -0.00001 -0.00001 2.25160 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 -0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05303 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 -0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00001 0.00001 -3.12265 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 0.00000 -0.00000 0.00000 0.00000 -3.13066 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08475 -0.00000 -0.00000 -0.00000 -0.00000 -3.08475 D80 0.05716 -0.00000 -0.00000 -0.00000 -0.00000 0.05716 D81 0.06736 -0.00000 -0.00000 0.00000 -0.00000 0.06736 D82 -3.07392 -0.00000 -0.00000 0.00000 0.00000 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 0.00000 -0.00000 0.00000 0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 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 0.000043 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.399959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190629 5.354105 7.722203 2 9 0 -0.344645 7.429116 1.436389 3 9 0 2.935304 10.161325 4.811828 4 8 0 2.705984 5.928589 5.037251 5 1 0 1.759639 5.737542 4.981076 6 7 0 5.192511 6.072636 1.650319 7 7 0 4.919210 8.139596 2.530203 8 7 0 4.746495 7.191474 3.479061 9 7 0 1.871264 7.726625 8.747202 10 7 0 -0.085155 9.145832 15.957040 11 6 0 5.184437 7.418040 1.456066 12 6 0 4.908886 5.969451 2.936375 13 6 0 4.399296 7.547561 4.832446 14 6 0 2.894572 7.320994 5.129492 15 6 0 2.003240 8.103126 4.109759 16 6 0 1.188524 7.401931 3.214848 17 6 0 0.434555 8.117071 2.295709 18 6 0 0.418746 9.513221 2.279211 19 6 0 1.253080 10.205480 3.141742 20 6 0 2.035540 9.495647 4.013523 21 6 0 2.541469 7.843359 6.467349 22 6 0 2.191644 7.121817 7.591973 23 6 0 1.765945 5.502186 9.344348 24 6 0 1.638482 6.848870 9.729041 25 6 0 1.271398 7.318900 11.074007 26 6 0 1.087262 6.426583 12.139269 27 6 0 0.738339 6.892054 13.397487 28 6 0 0.568981 8.267558 13.606984 29 6 0 0.752900 9.169318 12.548695 30 6 0 1.101218 8.693363 11.295442 31 6 0 0.208354 8.751776 14.903165 32 1 0 5.385803 7.880665 0.499105 33 1 0 4.813287 5.058845 3.509622 34 1 0 1.163268 6.319338 3.177533 35 1 0 -0.289968 10.011564 1.617454 36 1 0 2.551185 8.921206 6.593093 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218452 5.359172 11.999969 39 1 0 0.597948 6.196835 14.217702 40 1 0 0.621733 10.233151 12.713729 41 1 0 1.244661 9.382797 10.471208 42 1 0 4.654379 8.595587 4.973350 43 1 0 4.976543 6.932574 5.526974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088353 0.000000 3 F 5.668702 5.442116 0.000000 4 O 2.793670 4.952184 4.244933 0.000000 5 H 2.801170 4.455810 4.580468 0.967069 0.000000 6 N 6.811414 5.704902 5.639814 4.204150 4.794876 7 N 6.493149 5.423042 3.637181 4.009016 4.664711 8 N 5.283241 5.490782 3.725144 2.861210 3.645720 9 N 2.604125 7.645047 4.748379 4.206355 4.260588 10 N 9.347135 14.624082 11.591814 11.721046 11.640081 11 C 7.244804 5.529128 4.883170 4.602834 5.194132 12 C 5.538206 5.655101 4.998416 3.044360 3.761959 13 C 4.247370 5.835428 2.995908 2.351663 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543344 3.621294 2.365973 2.466313 2.532690 16 C 5.051144 2.348247 3.635360 2.791876 2.493176 17 C 6.337556 1.348654 4.094335 4.179102 3.824814 18 C 7.075590 2.374155 3.628671 5.068316 4.832579 19 C 6.737616 3.628933 2.370869 4.898539 4.858212 20 C 5.561540 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814793 2.875556 2.395535 2.693460 22 C 1.772502 6.664714 4.185791 2.866172 2.986574 23 C 1.683341 8.408535 6.604446 4.429060 4.369619 24 C 2.562535 8.546201 6.069027 4.898915 4.877796 25 C 3.992492 9.772790 7.075511 6.358728 6.313705 26 C 4.677403 10.844679 8.429410 7.301158 7.222644 27 C 6.056672 12.022028 9.446074 8.642536 8.556396 28 C 6.763771 12.233605 9.302720 9.136623 9.067797 29 C 6.318064 11.301161 8.099757 8.410627 8.370152 30 C 5.010538 10.044390 6.896088 7.027389 7.002971 31 C 8.187783 13.542869 10.547898 10.561477 10.485224 32 H 8.292514 5.824125 5.459481 5.620214 6.150618 33 H 4.971051 6.043240 5.590873 2.744236 3.456960 34 H 4.758274 2.556754 4.535626 2.447694 1.986684 35 H 8.069278 2.589365 4.541898 6.110763 5.812238 36 H 3.758869 6.099489 2.204166 3.376443 3.655251 37 H 2.416027 9.179643 7.672418 5.200702 5.096876 38 H 4.386848 10.877369 8.813491 7.142578 7.049887 39 H 6.740796 12.875129 10.471431 9.423187 9.320715 40 H 7.154149 11.660828 8.233943 9.044428 9.016610 41 H 4.968123 9.379270 5.957597 6.602644 6.610191 42 H 4.912583 6.233859 2.330846 3.303515 4.067923 43 H 3.882256 6.730117 3.886248 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008252 6.936252 6.025500 0.000000 10 N 15.555724 14.364406 13.522734 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014549 15.525209 12 C 1.320996 2.207852 1.346929 6.788263 14.302712 13 C 3.595904 2.433339 1.441873 4.663509 12.100470 14 C 4.352420 3.394933 2.484012 3.781470 11.377373 15 C 4.510342 3.316505 2.958773 4.654572 12.075044 16 C 4.499632 3.864053 3.573969 5.583771 12.923889 17 C 5.218658 4.490838 4.566167 6.621053 13.709866 18 C 5.917935 4.712114 5.055646 6.865613 13.692038 19 C 5.901175 4.252337 4.626226 6.160199 12.928480 20 C 5.221897 3.514921 3.597797 5.056099 12.135375 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738637 5.839264 4.842330 1.342754 8.902517 23 C 8.441851 7.958114 6.792567 2.305603 7.773701 24 C 8.859989 8.015761 6.988517 1.337405 6.858202 25 C 10.282713 9.326128 8.353188 2.437233 5.387201 26 C 11.269268 10.485818 9.432616 3.716301 4.831590 27 C 12.589957 11.710418 10.701875 4.858516 3.508415 28 C 13.006020 11.901090 11.008379 5.060241 2.592687 29 C 12.168573 10.899020 10.105391 4.217043 3.509944 30 C 10.799781 9.576698 8.754401 2.832152 4.831429 31 C 14.410327 13.253570 12.391103 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446270 33 H 2.151416 3.234425 2.133893 6.573034 13.987009 34 H 4.316022 4.223680 3.700142 5.788171 13.147754 35 H 6.750837 5.610072 6.065018 7.792636 14.367157 36 H 6.286650 4.767131 4.184323 2.555288 9.730583 37 H 9.153810 8.852154 7.634806 3.342289 7.711082 38 H 11.109339 10.540533 9.402675 4.075720 5.629974 39 H 13.381500 12.611314 11.555006 5.821337 3.491206 40 H 12.672842 11.249688 10.561466 4.855651 3.492996 41 H 10.215222 8.837840 8.121260 2.471383 5.649683 42 H 4.206828 2.499406 2.052540 4.768939 11.975284 43 H 3.976755 3.231227 2.076993 4.543472 11.802779 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550407 0.000000 15 C 4.198981 3.791065 2.563594 1.563988 0.000000 16 C 4.365878 3.996328 3.598179 2.565738 1.398679 17 C 4.873913 5.004235 4.741155 3.836111 2.398280 18 C 5.270594 5.757736 5.121290 4.365739 2.801767 19 C 5.105575 5.599200 4.452157 3.868580 2.433042 20 C 4.557696 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492374 1.478990 2.432159 22 C 6.833295 5.512345 3.559491 2.568578 3.622744 23 C 8.808040 7.152519 5.610290 4.727247 5.849967 24 C 9.018862 7.590074 5.664530 4.791296 5.769101 25 C 10.383954 9.015175 6.985207 6.162139 7.046371 26 C 11.484801 9.975321 8.100359 7.294060 8.253656 27 C 12.753116 11.299536 9.337677 8.555295 9.451378 28 C 13.025702 11.746402 9.601158 8.841506 9.606322 29 C 12.072775 10.950254 8.687162 7.940254 8.597426 30 C 10.729047 9.580816 7.345781 6.566465 7.266089 31 C 14.400164 13.154482 10.974220 10.236581 10.960838 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379757 4.186188 34 H 4.510032 3.769646 3.836554 2.794794 2.180940 35 H 6.059828 6.716123 6.196506 5.451135 3.887483 36 H 5.965113 5.257680 2.898672 2.195615 2.671413 37 H 9.629058 7.865008 6.519955 5.672734 6.812813 38 H 11.451719 9.805125 8.141265 7.339045 8.390506 39 H 13.615674 12.079082 10.215563 9.441068 10.381680 40 H 12.469086 11.495889 9.143140 8.436060 8.970723 41 H 10.032691 9.047164 6.716804 5.958789 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550223 4.681515 4.983462 4.277760 3.001214 22 C 4.499326 5.668184 6.089945 5.494947 4.297062 23 C 6.443075 7.635020 8.235260 7.801046 6.666191 24 C 6.553094 7.636242 8.005404 7.403234 6.311119 25 C 7.860035 8.854146 9.104422 8.441180 7.427824 26 C 8.978131 10.008968 10.353502 9.760279 8.737627 27 C 10.205330 11.173290 11.427542 10.789998 9.824469 28 C 10.446513 11.313075 11.397048 10.665122 9.782305 29 C 9.509685 10.311754 10.280672 9.477055 8.637176 30 C 8.183606 9.042773 9.079116 8.294117 7.385320 31 C 11.806759 12.625449 12.648647 11.896881 11.066899 32 H 5.022111 5.272431 5.523193 5.428416 5.116988 33 H 4.326182 5.477192 6.377097 6.268833 5.258803 34 H 1.083531 2.130841 3.400322 3.887345 3.398335 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946844 4.857393 4.848439 3.904647 2.692593 37 H 7.301768 8.500299 9.179449 8.815787 7.695204 38 H 9.019540 10.118951 10.601358 10.097331 9.031134 39 H 11.084395 12.076751 12.391856 11.797259 10.820078 40 H 9.928031 10.632402 10.461294 9.592826 8.845131 41 H 7.522083 8.312467 8.234559 7.375496 6.506913 42 H 4.065624 5.020524 5.103041 4.185138 2.930818 43 H 4.462657 5.698575 6.162890 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789413 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815835 9.848800 10.014926 11.361006 33 H 4.654334 5.272044 6.597489 7.208657 8.652903 34 H 3.878785 4.603131 6.249845 6.590030 7.960221 35 H 6.019936 7.085472 9.179660 8.917365 9.955637 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694861 3.885132 6.084226 5.896038 7.091721 43 H 2.764674 3.472131 5.189055 5.367218 6.681835 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493407 13.745709 13.970253 12.973705 11.643841 33 H 9.498672 10.850609 11.413443 10.727887 9.359923 34 H 8.962700 10.244805 10.626486 9.803543 8.458149 35 H 11.200779 12.229388 12.146118 11.013128 9.865926 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887132 4.220892 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293329 9.444759 9.557077 8.540290 7.252818 43 H 7.687976 8.939182 9.300288 8.493924 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331072 0.000000 33 H 12.831834 4.165772 0.000000 34 H 12.013287 5.238465 3.875792 0.000000 35 H 13.354606 6.164885 7.358868 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512437 5.832497 37 H 6.602041 10.685250 7.203753 6.999221 10.108687 38 H 4.578058 12.489780 9.224913 8.874702 11.476790 39 H 2.673830 14.627329 11.564042 11.055312 13.194954 40 H 2.675627 13.320195 11.360376 10.322317 11.135872 41 H 4.595037 10.901757 8.938418 7.911327 9.007741 42 H 10.880844 4.589658 3.830965 4.538075 6.141140 43 H 10.675115 5.132820 2.758118 4.520729 7.245734 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214448 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057387 8.464831 10.376256 8.880165 43 H 3.312647 6.016629 7.648431 9.759209 9.028158 41 42 43 41 H 0.000000 42 H 6.517079 0.000000 43 H 6.661530 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149012 0.0583594 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991476040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2150 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2171 1840. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000391 -0.000000036 0.000000005 2 9 -0.000001365 0.000000817 0.000000571 3 9 0.000000142 -0.000000105 -0.000000044 4 8 -0.000000857 -0.000000100 -0.000000224 5 1 -0.000000925 0.000000184 0.000000030 6 7 -0.000001611 -0.000000563 -0.000000812 7 7 -0.000000960 -0.000000540 -0.000000676 8 7 -0.000000896 -0.000000526 -0.000000648 9 7 0.000000508 -0.000000083 0.000000087 10 7 0.000002615 0.000000204 0.000000599 11 6 -0.000001372 -0.000000516 -0.000000738 12 6 -0.000001429 -0.000000519 -0.000000723 13 6 -0.000000539 -0.000000516 -0.000000528 14 6 -0.000000561 0.000000002 -0.000000187 15 6 -0.000000485 -0.000000014 0.000000175 16 6 -0.000000924 0.000000429 0.000000223 17 6 -0.000001026 0.000000604 0.000000428 18 6 -0.000000698 0.000000443 0.000000434 19 6 -0.000000239 0.000000703 0.000000363 20 6 -0.000000218 0.000000038 0.000000093 21 6 -0.000000082 -0.000000114 -0.000000061 22 6 0.000000036 0.000000031 -0.000000022 23 6 0.000000087 0.000000023 -0.000000090 24 6 0.000000474 0.000000083 0.000000108 25 6 0.000000947 0.000000065 0.000000192 26 6 0.000001001 0.000000077 0.000000147 27 6 0.000001406 0.000000098 0.000000333 28 6 0.000001826 0.000000100 0.000000374 29 6 0.000001771 0.000000175 0.000000382 30 6 0.000001349 0.000000040 0.000000261 31 6 0.000002197 0.000000231 0.000000626 32 1 -0.000001483 -0.000000566 -0.000000780 33 1 -0.000001462 -0.000000529 -0.000000730 34 1 -0.000001236 0.000000390 0.000000205 35 1 -0.000000699 0.000000824 0.000000669 36 1 0.000000263 -0.000000101 -0.000000044 37 1 0.000000020 0.000000035 0.000000010 38 1 0.000000692 0.000000047 0.000000150 39 1 0.000001439 0.000000113 0.000000340 40 1 0.000002078 0.000000169 0.000000488 41 1 0.000001318 0.000000094 0.000000298 42 1 -0.000000209 -0.000000548 -0.000000579 43 1 -0.000000500 -0.000000645 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000000732 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 0.000000036 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= -2.18D-11 DEPred=-5.40D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00021 0.00323 0.00519 0.00584 0.00849 Eigenvalues --- 0.01141 0.01487 0.01520 0.01688 0.01793 Eigenvalues --- 0.01803 0.01843 0.01970 0.02032 0.02066 Eigenvalues --- 0.02077 0.02125 0.02132 0.02147 0.02172 Eigenvalues --- 0.02179 0.02189 0.02202 0.02220 0.02256 Eigenvalues --- 0.02332 0.02370 0.02427 0.02484 0.02511 Eigenvalues --- 0.02557 0.04003 0.04719 0.04948 0.05438 Eigenvalues --- 0.05606 0.06281 0.06641 0.07100 0.07305 Eigenvalues --- 0.07574 0.08460 0.09376 0.11174 0.12712 Eigenvalues --- 0.14557 0.15716 0.15838 0.15908 0.15960 Eigenvalues --- 0.15997 0.16006 0.16012 0.16034 0.16084 Eigenvalues --- 0.16218 0.16334 0.18616 0.21211 0.22023 Eigenvalues --- 0.22636 0.22902 0.23065 0.23658 0.23776 Eigenvalues --- 0.23910 0.24188 0.24254 0.24760 0.25039 Eigenvalues --- 0.25156 0.25381 0.25481 0.25871 0.26247 Eigenvalues --- 0.27481 0.28442 0.31812 0.33129 0.34316 Eigenvalues --- 0.34387 0.34757 0.34983 0.35246 0.35326 Eigenvalues --- 0.35357 0.35389 0.35448 0.35566 0.35815 Eigenvalues --- 0.35870 0.35996 0.36435 0.36847 0.39812 Eigenvalues --- 0.40545 0.40908 0.41434 0.41772 0.42395 Eigenvalues --- 0.42919 0.43490 0.44827 0.45566 0.45814 Eigenvalues --- 0.46528 0.46578 0.46812 0.47276 0.48644 Eigenvalues --- 0.49333 0.50333 0.51512 0.51874 0.52238 Eigenvalues --- 0.53615 0.54093 0.54291 0.56052 0.57215 Eigenvalues --- 0.59744 0.65605 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.05247535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86880 0.13120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 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-0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 -0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 -0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 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0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 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-3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18294 -0.00000 -0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11153 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 -0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25160 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 -0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05303 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 -0.00000 -0.00000 -0.00001 -0.00001 0.07765 D72 -3.12265 -0.00000 -0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 -0.00000 -0.00000 -3.08475 D80 0.05716 0.00000 0.00000 -0.00000 -0.00000 0.05716 D81 0.06736 0.00000 0.00000 -0.00000 -0.00000 0.06736 D82 -3.07392 -0.00000 -0.00000 -0.00000 -0.00000 -3.07392 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 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 0.000016 0.000004 NO Predicted change in Energy=-4.009752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190615 5.354107 7.722201 2 9 0 -0.344621 7.429111 1.436353 3 9 0 2.935282 10.161329 4.811832 4 8 0 2.705970 5.928592 5.037249 5 1 0 1.759626 5.737545 4.981071 6 7 0 5.192523 6.072635 1.650337 7 7 0 4.919212 8.139596 2.530214 8 7 0 4.746491 7.191476 3.479072 9 7 0 1.871249 7.726626 8.747201 10 7 0 -0.085120 9.145827 15.957055 11 6 0 5.184448 7.418038 1.456081 12 6 0 4.908888 5.969452 2.936391 13 6 0 4.399283 7.547565 4.832455 14 6 0 2.894557 7.320997 5.129491 15 6 0 2.003232 8.103127 4.109751 16 6 0 1.188529 7.401931 3.214830 17 6 0 0.434567 8.117069 2.295683 18 6 0 0.418756 9.513219 2.279184 19 6 0 1.253077 10.205481 3.141726 20 6 0 2.035528 9.495648 4.013516 21 6 0 2.541447 7.843362 6.467347 22 6 0 2.191626 7.121819 7.591971 23 6 0 1.765936 5.502187 9.344347 24 6 0 1.638472 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074010 26 6 0 1.087267 6.426581 12.139271 27 6 0 0.738353 6.892051 13.397492 28 6 0 0.568998 8.267555 13.606992 29 6 0 0.752910 9.169316 12.548702 30 6 0 1.101218 8.693362 11.295447 31 6 0 0.208380 8.751772 14.903176 32 1 0 5.385820 7.880662 0.499120 33 1 0 4.813286 5.058848 3.509639 34 1 0 1.163277 6.319337 3.177514 35 1 0 -0.289951 10.011559 1.617418 36 1 0 2.551159 8.921209 6.593091 37 1 0 1.619601 4.619117 9.951756 38 1 0 1.218455 5.359170 11.999969 39 1 0 0.597966 6.196831 14.217707 40 1 0 0.621746 10.233149 12.713740 41 1 0 1.244657 9.382797 10.471213 42 1 0 4.654363 8.595593 4.973357 43 1 0 4.976525 6.932581 5.526988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811407 5.704890 5.639823 4.204149 4.794878 7 N 6.493144 5.423030 3.637191 4.009015 4.664712 8 N 5.283234 5.490773 3.725151 2.861209 3.645721 9 N 2.604125 7.645070 4.748376 4.206355 4.260591 10 N 9.347135 14.624132 11.591810 11.721047 11.640090 11 C 7.244799 5.529115 4.883181 4.602833 5.194134 12 C 5.538198 5.655092 4.998423 3.044359 3.761961 13 C 4.247364 5.835423 2.995911 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179101 3.824818 18 C 7.075600 2.374155 3.628671 5.068315 4.832582 19 C 6.737622 3.628933 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814799 2.875554 2.395535 2.693460 22 C 1.772502 6.664729 4.185788 2.866172 2.986576 23 C 1.683341 8.408558 6.604443 4.429060 4.369623 24 C 2.562535 8.546228 6.069023 4.898915 4.877800 25 C 3.992492 9.772824 7.075507 6.358728 6.313711 26 C 4.677402 10.844714 8.429406 7.301158 7.222649 27 C 6.056671 12.022068 9.446070 8.642536 8.556402 28 C 6.763771 12.233648 9.302717 9.136624 9.067804 29 C 6.318064 11.301203 8.099754 8.410628 8.370160 30 C 5.010538 10.044427 6.896084 7.027390 7.002978 31 C 8.187783 13.542916 10.547895 10.561478 10.485232 32 H 8.292510 5.824110 5.459493 5.620213 6.150620 33 H 4.971042 6.043233 5.590878 2.744236 3.456961 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069290 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099496 2.204163 3.376443 3.655250 37 H 2.416027 9.179669 7.672415 5.200702 5.096881 38 H 4.386847 10.877401 8.813487 7.142577 7.049891 39 H 6.740795 12.875170 10.471427 9.423186 9.320721 40 H 7.154150 11.660872 8.233939 9.044429 9.016617 41 H 4.968123 9.379306 5.957593 6.602645 6.610198 42 H 4.912578 6.233853 2.330850 3.303515 4.067923 43 H 3.882246 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555713 14.364397 13.522722 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525201 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100456 14 C 4.352421 3.394934 2.484013 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654580 12.075059 16 C 4.499626 3.864045 3.573963 5.583786 12.923918 17 C 5.218651 4.490829 4.566160 6.621071 13.709905 18 C 5.917932 4.712108 5.055642 6.865631 13.692078 19 C 5.901177 4.252337 4.626226 6.160212 12.928507 20 C 5.221901 3.514924 3.597799 5.056106 12.135388 21 C 5.776440 4.608963 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337404 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269257 10.485810 9.432605 3.716300 4.831590 27 C 12.589946 11.710409 10.701863 4.858516 3.508415 28 C 13.006009 11.901082 11.008368 5.060241 2.592687 29 C 12.168565 10.899014 10.105381 4.217043 3.509945 30 C 10.799774 9.576693 8.754392 2.832152 4.831430 31 C 14.410316 13.253562 12.391091 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446264 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316012 4.223670 3.700134 5.788186 13.147783 35 H 6.750832 5.610064 6.065013 7.792658 14.367207 36 H 6.286652 4.767134 4.184324 2.555288 9.730583 37 H 9.153800 8.852146 7.634796 3.342289 7.711082 38 H 11.109327 10.540524 9.402663 4.075720 5.629974 39 H 13.381486 12.611305 11.554993 5.821337 3.491205 40 H 12.672835 11.249683 10.561457 4.855651 3.492996 41 H 10.215217 8.837837 8.121253 2.471383 5.649684 42 H 4.206827 2.499406 2.052540 4.768933 11.975269 43 H 3.976755 3.231226 2.076993 4.543459 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791065 2.563593 1.563987 0.000000 16 C 4.365871 3.996323 3.598175 2.565737 1.398679 17 C 4.873904 5.004229 4.741151 3.836111 2.398280 18 C 5.270589 5.757733 5.121287 4.365739 2.801767 19 C 5.105577 5.599201 4.452156 3.868580 2.433042 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622750 23 C 8.808033 7.152509 5.610281 4.727247 5.849974 24 C 9.018856 7.590065 5.664522 4.791295 5.769110 25 C 10.383947 9.015165 6.985196 6.162139 7.046382 26 C 11.484792 9.975308 8.100347 7.294059 8.253666 27 C 12.753107 11.299522 9.337664 8.555294 9.451390 28 C 13.025695 11.746390 9.601145 8.841506 9.606335 29 C 12.072770 10.950243 8.687151 7.940254 8.597440 30 C 10.729042 9.580806 7.345771 6.566465 7.266102 31 C 14.400156 13.154468 10.974207 10.236581 10.960852 32 H 1.081825 3.133764 4.456681 5.287718 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510022 3.769637 3.836549 2.794793 2.180940 35 H 6.059821 6.716118 6.196503 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864996 6.519945 5.672734 6.812821 38 H 11.451709 9.805111 8.141253 7.339043 8.390514 39 H 13.615663 12.079067 10.215550 9.441067 10.381692 40 H 12.469081 11.495880 9.143128 8.436061 8.970737 41 H 10.032688 9.047157 6.716795 5.958790 6.533084 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983468 4.277764 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443089 7.635039 8.235277 7.801058 6.666196 24 C 6.553111 7.636264 8.005425 7.403248 6.311127 25 C 7.860055 8.854173 9.104449 8.441198 7.427834 26 C 8.978152 10.008996 10.353529 9.760297 8.737636 27 C 10.205354 11.173322 11.427573 10.790019 9.824480 28 C 10.446539 11.313110 11.397082 10.665146 9.782317 29 C 9.509710 10.311788 10.280707 9.477078 8.637188 30 C 8.183629 9.042803 9.079147 8.294138 7.385331 31 C 11.806786 12.625486 12.648685 11.896906 11.066912 32 H 5.022103 5.272422 5.523188 5.428418 5.116993 33 H 4.326178 5.477188 6.377095 6.268834 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857399 4.848444 3.904651 2.692595 37 H 7.301784 8.500319 9.179467 8.815799 7.695210 38 H 9.019559 10.118976 10.601382 10.097347 9.031141 39 H 11.084419 12.076783 12.391888 11.797280 10.820088 40 H 9.928057 10.632438 10.461331 9.592851 8.845145 41 H 7.522106 8.312497 8.234589 7.375517 6.506924 42 H 4.065619 5.020518 5.103036 4.185136 2.930818 43 H 4.462654 5.698572 6.162888 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014922 11.361002 33 H 4.654332 5.272038 6.597477 7.208646 8.652890 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019943 7.085486 9.179681 8.917390 9.955670 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158202 6.877189 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885128 6.084219 5.896029 7.091711 43 H 2.764670 3.472122 5.189040 5.367202 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745702 13.970247 12.973702 11.643838 33 H 9.498656 10.850592 11.413428 10.727873 9.359911 34 H 8.962721 10.244829 10.626511 9.803568 8.458172 35 H 11.200813 12.229427 12.146162 11.013170 9.865964 36 H 6.255099 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293317 9.444747 9.557064 8.540278 7.252807 43 H 7.687956 8.939160 9.300265 8.493903 7.168924 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831817 4.165772 0.000000 34 H 12.013314 5.238454 3.875785 0.000000 35 H 13.354654 6.164876 7.358865 4.263599 0.000000 36 H 8.635673 6.801068 5.435322 4.512441 5.832504 37 H 6.602041 10.685243 7.203739 6.999238 10.108710 38 H 4.578058 12.489772 9.224896 8.874722 11.476820 39 H 2.673830 14.627320 11.564024 11.055336 13.194993 40 H 2.675628 13.320193 11.360364 10.322344 11.135917 41 H 4.595037 10.901756 8.938409 7.911349 9.007777 42 H 10.880830 4.589658 3.830965 4.538070 6.141135 43 H 10.675092 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550279 6.335741 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464820 10.376243 8.880152 43 H 3.312645 6.016613 7.648412 9.759186 9.028137 41 42 43 41 H 0.000000 42 H 6.517070 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988996859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000007 0.000003 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3402 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000366 -0.000000059 -0.000000103 2 9 -0.000001352 0.000000859 0.000000623 3 9 0.000000133 -0.000000111 -0.000000101 4 8 -0.000000885 -0.000000079 -0.000000172 5 1 -0.000000953 0.000000173 0.000000020 6 7 -0.000001689 -0.000000559 -0.000000799 7 7 -0.000000901 -0.000000526 -0.000000670 8 7 -0.000000985 -0.000000541 -0.000000637 9 7 0.000000467 -0.000000010 -0.000000011 10 7 0.000002594 0.000000210 0.000000590 11 6 -0.000001378 -0.000000519 -0.000000736 12 6 -0.000001320 -0.000000524 -0.000000721 13 6 -0.000000555 -0.000000474 -0.000000530 14 6 -0.000000451 -0.000000079 -0.000000173 15 6 -0.000000528 0.000000094 0.000000092 16 6 -0.000000969 0.000000409 0.000000203 17 6 -0.000001021 0.000000551 0.000000428 18 6 -0.000000636 0.000000593 0.000000490 19 6 -0.000000275 0.000000439 0.000000317 20 6 -0.000000215 0.000000157 0.000000110 21 6 -0.000000035 -0.000000120 -0.000000135 22 6 0.000000068 0.000000022 0.000000063 23 6 0.000000101 0.000000026 0.000000005 24 6 0.000000521 -0.000000012 0.000000147 25 6 0.000000954 0.000000081 0.000000197 26 6 0.000000993 0.000000076 0.000000211 27 6 0.000001420 0.000000110 0.000000322 28 6 0.000001805 0.000000133 0.000000387 29 6 0.000001768 0.000000137 0.000000399 30 6 0.000001347 0.000000082 0.000000300 31 6 0.000002230 0.000000199 0.000000568 32 1 -0.000001493 -0.000000564 -0.000000780 33 1 -0.000001470 -0.000000537 -0.000000738 34 1 -0.000001235 0.000000392 0.000000202 35 1 -0.000000701 0.000000820 0.000000699 36 1 0.000000246 -0.000000077 -0.000000050 37 1 -0.000000027 0.000000018 0.000000011 38 1 0.000000676 0.000000037 0.000000146 39 1 0.000001429 0.000000111 0.000000334 40 1 0.000002069 0.000000166 0.000000480 41 1 0.000001309 0.000000096 0.000000292 42 1 -0.000000201 -0.000000543 -0.000000562 43 1 -0.000000490 -0.000000658 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= 1.68D-11 DEPred=-4.01D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00322 0.00509 0.00549 0.00848 Eigenvalues --- 0.01147 0.01491 0.01525 0.01695 0.01792 Eigenvalues --- 0.01824 0.01875 0.01924 0.02008 0.02066 Eigenvalues --- 0.02072 0.02123 0.02131 0.02136 0.02172 Eigenvalues --- 0.02175 0.02186 0.02195 0.02202 0.02220 Eigenvalues --- 0.02321 0.02369 0.02427 0.02484 0.02509 Eigenvalues --- 0.02533 0.04004 0.04703 0.04950 0.05397 Eigenvalues --- 0.05576 0.06120 0.06658 0.07155 0.07330 Eigenvalues --- 0.07577 0.08458 0.09378 0.11390 0.12745 Eigenvalues --- 0.14854 0.15671 0.15849 0.15901 0.15964 Eigenvalues --- 0.16000 0.16006 0.16017 0.16034 0.16092 Eigenvalues --- 0.16209 0.16325 0.18758 0.20876 0.22026 Eigenvalues --- 0.22647 0.22942 0.23074 0.23586 0.23772 Eigenvalues --- 0.23908 0.24195 0.24295 0.24767 0.25018 Eigenvalues --- 0.25154 0.25369 0.25498 0.25874 0.26261 Eigenvalues --- 0.27475 0.28410 0.31828 0.33345 0.34366 Eigenvalues --- 0.34393 0.34758 0.34985 0.35247 0.35325 Eigenvalues --- 0.35357 0.35392 0.35448 0.35569 0.35816 Eigenvalues --- 0.35866 0.36023 0.36398 0.36700 0.39817 Eigenvalues --- 0.40471 0.40630 0.41261 0.41777 0.42406 Eigenvalues --- 0.43076 0.43678 0.44870 0.45587 0.45836 Eigenvalues --- 0.46396 0.46556 0.46787 0.47195 0.48656 Eigenvalues --- 0.49335 0.50410 0.51423 0.51715 0.52207 Eigenvalues --- 0.53704 0.54082 0.54254 0.56047 0.57336 Eigenvalues --- 0.59818 0.65966 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.07613166D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84407495D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 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1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 -0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 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0.01006 D27 -3.07973 -0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 -0.00000 0.00000 0.00003 0.00003 -3.08472 D80 0.05716 0.00000 0.00000 0.00003 0.00003 0.05719 D81 0.06736 0.00000 0.00000 0.00003 0.00003 0.06739 D82 -3.07392 0.00000 0.00000 0.00003 0.00003 -3.07389 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000020 0.000004 NO Predicted change in Energy=-1.813478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190612 5.354107 7.722199 2 9 0 -0.344631 7.429129 1.436367 3 9 0 2.935303 10.161327 4.811831 4 8 0 2.705969 5.928591 5.037249 5 1 0 1.759624 5.737548 4.981071 6 7 0 5.192516 6.072626 1.650331 7 7 0 4.919214 8.139587 2.530210 8 7 0 4.746492 7.191467 3.479068 9 7 0 1.871255 7.726627 8.747200 10 7 0 -0.085135 9.145826 15.957050 11 6 0 5.184445 7.418029 1.456075 12 6 0 4.908883 5.969443 2.936386 13 6 0 4.399289 7.547557 4.832452 14 6 0 2.894562 7.320995 5.129491 15 6 0 2.003238 8.103131 4.109754 16 6 0 1.188526 7.401939 3.214837 17 6 0 0.434565 8.117082 2.295694 18 6 0 0.418760 9.513232 2.279197 19 6 0 1.253089 10.205489 3.141734 20 6 0 2.035541 9.495652 4.013519 21 6 0 2.541456 7.843361 6.467347 22 6 0 2.191631 7.121819 7.591971 23 6 0 1.765933 5.502188 9.344345 24 6 0 1.638474 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087297 6.426584 12.139277 27 6 0 0.738380 6.892054 13.397497 28 6 0 0.568991 8.267555 13.606989 29 6 0 0.752873 9.169313 12.548692 30 6 0 1.101185 8.693360 11.295437 31 6 0 0.208369 8.751771 14.903172 32 1 0 5.385817 7.880652 0.499114 33 1 0 4.813280 5.058839 3.509634 34 1 0 1.163268 6.319345 3.177521 35 1 0 -0.289949 10.011576 1.617435 36 1 0 2.551174 8.921208 6.593092 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218514 5.359176 11.999981 39 1 0 0.598018 6.196836 14.217718 40 1 0 0.621682 10.233144 12.713723 41 1 0 1.244600 9.382794 10.471197 42 1 0 4.654374 8.595583 4.973355 43 1 0 4.976530 6.932569 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811408 5.704899 5.639820 4.204149 4.794877 7 N 6.493144 5.423035 3.637187 4.009015 4.664710 8 N 5.283235 5.490778 3.725148 2.861209 3.645720 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347134 14.624111 11.591815 11.721046 11.640086 11 C 7.244799 5.529123 4.883177 4.602833 5.194132 12 C 5.538199 5.655100 4.998420 3.044360 3.761961 13 C 4.247365 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071541 1.374771 3.771129 3.890454 21 C 2.809649 5.814796 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986576 23 C 1.683341 8.408549 6.604444 4.429059 4.369622 24 C 2.562535 8.546217 6.069025 4.898915 4.877799 25 C 3.992492 9.772810 7.075509 6.358728 6.313709 26 C 4.677401 10.844712 8.429406 7.301157 7.222652 27 C 6.056671 12.022062 9.446072 8.642535 8.556404 28 C 6.763770 12.233630 9.302720 9.136623 9.067801 29 C 6.318063 11.301173 8.099760 8.410627 8.370152 30 C 5.010538 10.044398 6.896090 7.027390 7.002970 31 C 8.187782 13.542896 10.547899 10.561477 10.485229 32 H 8.292510 5.824118 5.459489 5.620212 6.150618 33 H 4.971044 6.043241 5.590877 2.744237 3.456962 34 H 4.758280 2.556754 4.535626 2.447694 1.986687 35 H 8.069284 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099491 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200702 5.096879 38 H 4.386846 10.877411 8.813485 7.142576 7.049898 39 H 6.740794 12.875172 10.471427 9.423186 9.320725 40 H 7.154149 11.660832 8.233947 9.044429 9.016607 41 H 4.968123 9.379265 5.957601 6.602644 6.610186 42 H 4.912579 6.233856 2.330848 3.303515 4.067924 43 H 3.882248 6.730116 3.886248 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555718 14.364402 13.522728 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525206 12 C 1.320996 2.207852 1.346929 6.788258 14.302703 13 C 3.595904 2.433340 1.441873 4.663505 12.100463 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958773 4.654576 12.075054 16 C 4.499631 3.864049 3.573967 5.583779 12.923906 17 C 5.218658 4.490834 4.566164 6.621063 13.709889 18 C 5.917938 4.712112 5.055645 6.865622 13.692062 19 C 5.901180 4.252339 4.626228 6.160206 12.928497 20 C 5.221901 3.514924 3.597799 5.056102 12.135385 21 C 5.776440 4.608962 3.770539 2.379186 9.932263 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441843 7.958109 6.792560 2.305603 7.773700 24 C 8.859983 8.015757 6.988511 1.337405 6.858202 25 C 10.282707 9.326124 8.353181 2.437233 5.387201 26 C 11.269254 10.485806 9.432601 3.716300 4.831590 27 C 12.589944 11.710407 10.701861 4.858516 3.508415 28 C 13.006013 11.901087 11.008373 5.060241 2.592687 29 C 12.168573 10.899024 10.105392 4.217044 3.509945 30 C 10.799783 9.576702 8.754403 2.832153 4.831430 31 C 14.410320 13.253567 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573029 13.986997 34 H 4.316018 4.223674 3.700138 5.788179 13.147771 35 H 6.750839 5.610070 6.065017 7.792647 14.367186 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153802 8.852148 7.634799 3.342288 7.711079 38 H 11.109318 10.540514 9.402653 4.075718 5.629974 39 H 13.381481 12.611299 11.554987 5.821336 3.491206 40 H 12.672848 11.249698 10.561473 4.855653 3.492996 41 H 10.215230 8.837852 8.121270 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768936 11.975277 43 H 3.976755 3.231227 2.076993 4.543464 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563988 0.000000 16 C 4.365876 3.996328 3.598177 2.565738 1.398679 17 C 4.873910 5.004235 4.741154 3.836111 2.398280 18 C 5.270594 5.757738 5.121289 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432160 22 C 6.833293 5.512341 3.559487 2.568578 3.622747 23 C 8.808034 7.152511 5.610283 4.727246 5.849970 24 C 9.018857 7.590067 5.664524 4.791295 5.769106 25 C 10.383949 9.015167 6.985200 6.162139 7.046377 26 C 11.484789 9.975305 8.100343 7.294058 8.253665 27 C 12.753105 11.299520 9.337662 8.555293 9.451388 28 C 13.025698 11.746394 9.601150 8.841507 9.606330 29 C 12.072778 10.950253 8.687163 7.940256 8.597432 30 C 10.729050 9.580816 7.345783 6.566467 7.266093 31 C 14.400160 13.154473 10.974213 10.236582 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952581 33 H 3.149706 1.080257 2.848676 3.379758 4.186191 34 H 4.510027 3.769644 3.836552 2.794793 2.180940 35 H 6.059828 6.716124 6.196505 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671413 37 H 9.629052 7.864999 6.519948 5.672734 6.812817 38 H 11.451700 9.805101 8.141241 7.339040 8.390516 39 H 13.615658 12.079062 10.215543 9.441066 10.381692 40 H 12.469094 11.495894 9.143147 8.436064 8.970726 41 H 10.032702 9.047172 6.716815 5.958793 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764666 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983464 4.277761 3.001214 22 C 4.499332 5.668190 6.089950 5.494951 4.297064 23 C 6.443083 7.635031 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854162 9.104437 8.441190 7.427830 26 C 8.978151 10.008994 10.353526 9.760296 8.737635 27 C 10.205350 11.173318 11.427569 10.790016 9.824479 28 C 10.446528 11.313095 11.397068 10.665137 9.782313 29 C 9.509693 10.311764 10.280683 9.477063 8.637182 30 C 8.183612 9.042779 9.079124 8.294123 7.385324 31 C 11.806775 12.625471 12.648670 11.896897 11.066908 32 H 5.022107 5.272428 5.523193 5.428420 5.116992 33 H 4.326183 5.477193 6.377100 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946846 4.857395 4.848440 3.904647 2.692593 37 H 7.301777 8.500310 9.179459 8.815793 7.695207 38 H 9.019564 10.118983 10.601388 10.097350 9.031142 39 H 11.084420 12.076784 12.391888 11.797281 10.820089 40 H 9.928035 10.632406 10.461300 9.592831 8.845136 41 H 7.522081 8.312463 8.234555 7.375495 6.506914 42 H 4.065621 5.020521 5.103038 4.185138 2.930818 43 H 4.462656 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654333 5.272040 6.597479 7.208649 8.652894 34 H 3.878787 4.603137 6.249854 6.590040 7.960233 35 H 6.019939 7.085479 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885130 6.084220 5.896032 7.091715 43 H 2.764672 3.472125 5.189044 5.367206 6.681822 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493397 13.745700 13.970250 12.973710 11.643846 33 H 9.498653 10.850591 11.413432 10.727883 9.359921 34 H 8.962720 10.244825 10.626500 9.803550 8.458154 35 H 11.200809 12.229421 12.146143 11.013141 9.865935 36 H 6.255098 7.328275 7.317860 6.226124 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444744 9.557071 8.540293 7.252823 43 H 7.687950 8.939158 9.300274 8.493922 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331070 0.000000 33 H 12.831822 4.165772 0.000000 34 H 12.013302 5.238459 3.875792 0.000000 35 H 13.354634 6.164884 7.358870 4.263599 0.000000 36 H 8.635675 6.801067 5.435323 4.512438 5.832499 37 H 6.602038 10.685245 7.203743 6.999231 10.108699 38 H 4.578058 12.489763 9.224887 8.874727 11.476827 39 H 2.673830 14.627315 11.564019 11.055337 13.194994 40 H 2.675627 13.320205 11.360378 10.322320 11.135878 41 H 4.595037 10.901768 8.938424 7.911324 9.007737 42 H 10.880838 4.589659 3.830965 4.538073 6.141138 43 H 10.675101 5.132820 2.758117 4.520728 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464806 10.376235 8.880175 43 H 3.312646 6.016618 7.648395 9.759178 9.028163 41 42 43 41 H 0.000000 42 H 6.517095 0.000000 43 H 6.661543 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149015 0.0583594 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990058895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000023 0.000014 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2848 1376. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 -0.000000059 -0.000000073 2 9 -0.000001378 0.000000831 0.000000612 3 9 0.000000121 -0.000000106 -0.000000091 4 8 -0.000000879 -0.000000113 -0.000000192 5 1 -0.000000902 0.000000183 0.000000033 6 7 -0.000001659 -0.000000603 -0.000000784 7 7 -0.000000947 -0.000000480 -0.000000642 8 7 -0.000000917 -0.000000485 -0.000000669 9 7 0.000000514 -0.000000019 0.000000110 10 7 0.000002599 0.000000222 0.000000627 11 6 -0.000001377 -0.000000558 -0.000000689 12 6 -0.000001377 -0.000000554 -0.000000784 13 6 -0.000000498 -0.000000492 -0.000000565 14 6 -0.000000548 -0.000000028 -0.000000238 15 6 -0.000000573 0.000000101 0.000000020 16 6 -0.000000911 0.000000421 0.000000259 17 6 -0.000000994 0.000000617 0.000000427 18 6 -0.000000677 0.000000617 0.000000499 19 6 -0.000000261 0.000000376 0.000000319 20 6 -0.000000211 0.000000125 0.000000120 21 6 -0.000000051 -0.000000067 -0.000000030 22 6 0.000000031 -0.000000013 -0.000000065 23 6 0.000000062 0.000000024 0.000000019 24 6 0.000000485 0.000000016 0.000000086 25 6 0.000000941 0.000000043 0.000000210 26 6 0.000000989 0.000000070 0.000000206 27 6 0.000001397 0.000000076 0.000000322 28 6 0.000001801 0.000000155 0.000000426 29 6 0.000001779 0.000000158 0.000000392 30 6 0.000001344 0.000000099 0.000000306 31 6 0.000002242 0.000000174 0.000000501 32 1 -0.000001492 -0.000000561 -0.000000766 33 1 -0.000001456 -0.000000523 -0.000000748 34 1 -0.000001222 0.000000392 0.000000196 35 1 -0.000000667 0.000000812 0.000000691 36 1 0.000000253 -0.000000094 -0.000000040 37 1 0.000000008 0.000000032 0.000000014 38 1 0.000000685 0.000000052 0.000000155 39 1 0.000001434 0.000000114 0.000000328 40 1 0.000002083 0.000000161 0.000000478 41 1 0.000001325 0.000000094 0.000000299 42 1 -0.000000229 -0.000000565 -0.000000569 43 1 -0.000000503 -0.000000646 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000015 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= 7.28D-12 DEPred=-1.81D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00310 0.00509 0.00610 0.00849 Eigenvalues --- 0.01140 0.01488 0.01518 0.01696 0.01794 Eigenvalues --- 0.01812 0.01852 0.01918 0.02032 0.02065 Eigenvalues --- 0.02078 0.02124 0.02131 0.02135 0.02172 Eigenvalues --- 0.02179 0.02190 0.02198 0.02205 0.02226 Eigenvalues --- 0.02322 0.02372 0.02430 0.02479 0.02510 Eigenvalues --- 0.02528 0.04010 0.04699 0.04955 0.05418 Eigenvalues --- 0.05585 0.06304 0.06653 0.07163 0.07306 Eigenvalues --- 0.07573 0.08458 0.09376 0.11497 0.12749 Eigenvalues --- 0.14871 0.15696 0.15839 0.15905 0.15960 Eigenvalues --- 0.15999 0.16006 0.16019 0.16034 0.16091 Eigenvalues --- 0.16207 0.16348 0.18629 0.21099 0.22027 Eigenvalues --- 0.22650 0.22939 0.23070 0.23610 0.23770 Eigenvalues --- 0.23921 0.24197 0.24296 0.24763 0.25021 Eigenvalues --- 0.25151 0.25372 0.25504 0.25875 0.26276 Eigenvalues --- 0.27467 0.28431 0.31811 0.33303 0.34332 Eigenvalues --- 0.34386 0.34745 0.34985 0.35241 0.35324 Eigenvalues --- 0.35357 0.35392 0.35448 0.35570 0.35816 Eigenvalues --- 0.35869 0.36021 0.36427 0.36704 0.39815 Eigenvalues --- 0.40516 0.40967 0.41314 0.41820 0.42404 Eigenvalues --- 0.43000 0.43673 0.44818 0.45580 0.45838 Eigenvalues --- 0.46406 0.46566 0.46801 0.47213 0.48665 Eigenvalues --- 0.49318 0.50436 0.51481 0.51821 0.52229 Eigenvalues --- 0.53688 0.54042 0.54252 0.56024 0.57306 Eigenvalues --- 0.59795 0.65927 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.60303414D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80314594D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88437 D6 -0.78193 -0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 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-0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00000 -0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00005 -0.00005 0.06734 D82 -3.07389 -0.00000 0.00000 -0.00005 -0.00005 -3.07394 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.128145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354107 7.722202 2 9 0 -0.344628 7.429105 1.436364 3 9 0 2.935284 10.161328 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759634 5.737542 4.981073 6 7 0 5.192521 6.072640 1.650331 7 7 0 4.919210 8.139600 2.530211 8 7 0 4.746492 7.191479 3.479068 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085129 9.145830 15.957051 11 6 0 5.184444 7.418044 1.456076 12 6 0 4.908889 5.969456 2.936385 13 6 0 4.399287 7.547567 4.832452 14 6 0 2.894562 7.320996 5.129492 15 6 0 2.003234 8.103125 4.109753 16 6 0 1.188527 7.401927 3.214836 17 6 0 0.434562 8.117064 2.295691 18 6 0 0.418749 9.513214 2.279191 19 6 0 1.253073 10.205477 3.141729 20 6 0 2.035528 9.495646 4.013517 21 6 0 2.541453 7.843361 6.467348 22 6 0 2.191632 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087250 6.426580 12.139267 27 6 0 0.738334 6.892051 13.397487 28 6 0 0.568993 8.267557 13.606990 29 6 0 0.752922 9.169318 12.548704 30 6 0 1.101233 8.693364 11.295449 31 6 0 0.208373 8.751774 14.903173 32 1 0 5.385813 7.880668 0.499115 33 1 0 4.813290 5.058851 3.509634 34 1 0 1.163276 6.319333 3.177521 35 1 0 -0.289960 10.011553 1.617427 36 1 0 2.551165 8.921208 6.593092 37 1 0 1.619606 4.619117 9.951757 38 1 0 1.218426 5.359168 11.999963 39 1 0 0.597934 6.196831 14.217700 40 1 0 0.621769 10.233152 12.713743 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654366 8.595594 4.973355 43 1 0 4.976532 6.932582 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811410 5.704892 5.639819 4.204150 4.794877 7 N 6.493146 5.423034 3.637187 4.009016 4.664712 8 N 5.283237 5.490775 3.725148 2.861210 3.645720 9 N 2.604125 7.645063 4.748377 4.206355 4.260591 10 N 9.347135 14.624118 11.591811 11.721046 11.640089 11 C 7.244801 5.529118 4.883177 4.602834 5.194133 12 C 5.538201 5.655093 4.998420 3.044360 3.761960 13 C 4.247366 5.835424 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693461 22 C 1.772502 6.664724 4.185789 2.866172 2.986576 23 C 1.683341 8.408550 6.604444 4.429059 4.369622 24 C 2.562535 8.546219 6.069024 4.898915 4.877800 25 C 3.992492 9.772813 7.075508 6.358728 6.313710 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556399 28 C 6.763771 12.233635 9.302717 9.136623 9.067803 29 C 6.318064 11.301196 8.099753 8.410627 8.370160 30 C 5.010539 10.044422 6.896084 7.027390 7.002979 31 C 8.187784 13.542902 10.547895 10.561477 10.485231 32 H 8.292512 5.824114 5.459488 5.620214 6.150619 33 H 4.971046 6.043233 5.590876 2.744236 3.456960 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204164 3.376443 3.655251 37 H 2.416026 9.179660 7.672416 5.200701 5.096879 38 H 4.386848 10.877380 8.813490 7.142578 7.049886 39 H 6.740796 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660869 8.233938 9.044429 9.016619 41 H 4.968123 9.379307 5.957592 6.602645 6.610201 42 H 4.912580 6.233855 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555716 14.364399 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788259 14.302702 13 C 3.595904 2.433339 1.441873 4.663505 12.100460 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510341 3.316505 2.958772 4.654578 12.075055 16 C 4.499627 3.864048 3.573964 5.583781 12.923910 17 C 5.218651 4.490832 4.566161 6.621066 13.709894 18 C 5.917931 4.712109 5.055642 6.865626 13.692067 19 C 5.901174 4.252336 4.626225 6.160208 12.928500 20 C 5.221898 3.514922 3.597797 5.056104 12.135385 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792561 2.305603 7.773702 24 C 8.859984 8.015757 6.988512 1.337405 6.858203 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269264 10.485815 9.432612 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006013 11.901084 11.008371 5.060241 2.592687 29 C 12.168565 10.899013 10.105381 4.217042 3.509945 30 C 10.799774 9.576691 8.754392 2.832151 4.831430 31 C 14.410320 13.253563 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573030 13.986998 34 H 4.316014 4.223674 3.700136 5.788181 13.147775 35 H 6.750831 5.610066 6.065013 7.792652 14.367193 36 H 6.286651 4.767132 4.184324 2.555288 9.730582 37 H 9.153803 8.852149 7.634799 3.342289 7.711084 38 H 11.109337 10.540532 9.402673 4.075721 5.629974 39 H 13.381495 12.611312 11.555001 5.821337 3.491205 40 H 12.672833 11.249679 10.561455 4.855650 3.492996 41 H 10.215214 8.837832 8.121249 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975272 43 H 3.976756 3.231226 2.076993 4.543463 11.802762 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741152 3.836111 2.398280 18 C 5.270589 5.757732 5.121288 4.365739 2.801767 19 C 5.105574 5.599199 4.452156 3.868580 2.433043 20 C 4.557697 4.674445 3.170650 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622748 23 C 8.808036 7.152513 5.610284 4.727247 5.849971 24 C 9.018858 7.590069 5.664525 4.791295 5.769107 25 C 10.383949 9.015169 6.985200 6.162139 7.046379 26 C 11.484797 9.975316 8.100355 7.294060 8.253661 27 C 12.753112 11.299529 9.337671 8.555294 9.451385 28 C 13.025697 11.746394 9.601148 8.841506 9.606331 29 C 12.072768 10.950244 8.687151 7.940253 8.597437 30 C 10.729041 9.580807 7.345770 6.566464 7.266100 31 C 14.400158 13.154473 10.974210 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379757 4.186187 34 H 4.510025 3.769639 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196503 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671415 37 H 9.629053 7.865001 6.519948 5.672734 6.812818 38 H 11.451717 9.805122 8.141264 7.339045 8.390509 39 H 13.615670 12.079076 10.215559 9.441068 10.381686 40 H 12.469078 11.495878 9.143126 8.436060 8.970735 41 H 10.032684 9.047154 6.716790 5.958789 6.533084 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681520 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089953 5.494953 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005418 7.403244 6.311124 25 C 7.860049 8.854165 9.104441 8.441192 7.427831 26 C 8.978142 10.008983 10.353516 9.760289 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446531 11.313099 11.397072 10.665139 9.782313 29 C 9.509706 10.311783 10.280701 9.477075 8.637186 30 C 8.183626 9.042799 9.079143 8.294136 7.385330 31 C 11.806778 12.625475 12.648674 11.896899 11.066908 32 H 5.022105 5.272424 5.523188 5.428415 5.116990 33 H 4.326178 5.477187 6.377094 6.268833 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692595 37 H 7.301778 8.500312 9.179461 8.815795 7.695208 38 H 9.019547 10.118960 10.601367 10.097338 9.031137 39 H 11.084407 12.076766 12.391872 11.797270 10.820083 40 H 9.928055 10.632435 10.461328 9.592849 8.845143 41 H 7.522106 8.312498 8.234590 7.375518 6.506924 42 H 4.065621 5.020520 5.103038 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730847 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361003 33 H 4.654333 5.272041 6.597482 7.208651 8.652895 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019941 7.085482 9.179674 8.917383 9.955660 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944406 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091714 43 H 2.764672 3.472125 5.189045 5.367207 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643836 33 H 9.498665 10.850601 11.413433 10.727876 9.359913 34 H 8.962710 10.244818 10.626503 9.803564 8.458169 35 H 11.200797 12.229411 12.146150 11.013163 9.865959 36 H 6.255100 7.328276 7.317857 6.226118 4.926092 37 H 2.887132 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557067 8.540277 7.252805 43 H 7.687968 8.939172 9.300272 8.493905 7.168925 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013306 5.238458 3.875786 0.000000 35 H 13.354641 6.164876 7.358863 4.263599 0.000000 36 H 8.635672 6.801067 5.435322 4.512440 5.832502 37 H 6.602042 10.685245 7.203744 6.999232 10.108703 38 H 4.578057 12.489780 9.224909 8.874709 11.476802 39 H 2.673830 14.627326 11.564035 11.055323 13.194974 40 H 2.675628 13.320189 11.360364 10.322341 11.135914 41 H 4.595037 10.901751 8.938407 7.911350 9.007778 42 H 10.880833 4.589658 3.830965 4.538072 6.141137 43 H 10.675099 5.132820 2.758119 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550277 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464831 10.376252 8.880148 43 H 3.312646 6.016618 7.648429 9.759201 9.028135 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661509 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990152137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000037 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2442 2012. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000369 -0.000000046 -0.000000112 2 9 -0.000001357 0.000000856 0.000000612 3 9 0.000000119 -0.000000136 -0.000000122 4 8 -0.000000834 -0.000000065 -0.000000215 5 1 -0.000000985 0.000000175 0.000000031 6 7 -0.000001638 -0.000000547 -0.000000804 7 7 -0.000000940 -0.000000547 -0.000000689 8 7 -0.000000917 -0.000000558 -0.000000630 9 7 0.000000465 0.000000009 0.000000011 10 7 0.000002597 0.000000205 0.000000576 11 6 -0.000001377 -0.000000507 -0.000000748 12 6 -0.000001398 -0.000000510 -0.000000707 13 6 -0.000000558 -0.000000475 -0.000000505 14 6 -0.000000470 -0.000000107 -0.000000162 15 6 -0.000000508 0.000000117 0.000000131 16 6 -0.000000991 0.000000382 0.000000183 17 6 -0.000001006 0.000000606 0.000000437 18 6 -0.000000607 0.000000579 0.000000495 19 6 -0.000000278 0.000000352 0.000000324 20 6 -0.000000228 0.000000225 0.000000130 21 6 -0.000000033 -0.000000115 -0.000000160 22 6 0.000000077 0.000000009 0.000000062 23 6 0.000000084 0.000000003 0.000000005 24 6 0.000000495 0.000000015 0.000000167 25 6 0.000000965 0.000000092 0.000000190 26 6 0.000000992 0.000000082 0.000000207 27 6 0.000001424 0.000000142 0.000000318 28 6 0.000001812 0.000000122 0.000000371 29 6 0.000001758 0.000000120 0.000000416 30 6 0.000001341 0.000000066 0.000000287 31 6 0.000002228 0.000000211 0.000000592 32 1 -0.000001486 -0.000000567 -0.000000788 33 1 -0.000001471 -0.000000542 -0.000000734 34 1 -0.000001239 0.000000386 0.000000194 35 1 -0.000000711 0.000000824 0.000000694 36 1 0.000000251 -0.000000069 -0.000000041 37 1 -0.000000011 0.000000003 0.000000030 38 1 0.000000689 0.000000024 0.000000134 39 1 0.000001435 0.000000109 0.000000338 40 1 0.000002065 0.000000167 0.000000480 41 1 0.000001307 0.000000097 0.000000284 42 1 -0.000000198 -0.000000528 -0.000000569 43 1 -0.000000493 -0.000000661 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= 8.19D-12 DEPred=-2.13D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00041 0.00315 0.00512 0.00618 0.00847 Eigenvalues --- 0.01145 0.01491 0.01526 0.01693 0.01791 Eigenvalues --- 0.01823 0.01860 0.01920 0.02013 0.02066 Eigenvalues --- 0.02073 0.02122 0.02131 0.02135 0.02172 Eigenvalues --- 0.02178 0.02190 0.02200 0.02209 0.02228 Eigenvalues --- 0.02320 0.02372 0.02429 0.02480 0.02510 Eigenvalues --- 0.02530 0.04019 0.04713 0.04946 0.05415 Eigenvalues --- 0.05584 0.06288 0.06654 0.07124 0.07335 Eigenvalues --- 0.07571 0.08459 0.09377 0.11379 0.12734 Eigenvalues --- 0.14778 0.15693 0.15833 0.15913 0.15959 Eigenvalues --- 0.15998 0.16006 0.16018 0.16035 0.16089 Eigenvalues --- 0.16209 0.16377 0.18679 0.21052 0.22024 Eigenvalues --- 0.22652 0.22900 0.23068 0.23624 0.23775 Eigenvalues --- 0.23926 0.24195 0.24287 0.24768 0.25026 Eigenvalues --- 0.25159 0.25370 0.25510 0.25873 0.26263 Eigenvalues --- 0.27467 0.28427 0.31792 0.33186 0.34314 Eigenvalues --- 0.34379 0.34751 0.34986 0.35244 0.35325 Eigenvalues --- 0.35357 0.35393 0.35448 0.35571 0.35815 Eigenvalues --- 0.35870 0.36015 0.36440 0.36747 0.39812 Eigenvalues --- 0.40574 0.40894 0.41308 0.41791 0.42400 Eigenvalues --- 0.43001 0.43630 0.44851 0.45584 0.45837 Eigenvalues --- 0.46410 0.46563 0.46803 0.47215 0.48683 Eigenvalues --- 0.49308 0.50343 0.51501 0.51782 0.52214 Eigenvalues --- 0.53671 0.54057 0.54247 0.56052 0.57321 Eigenvalues --- 0.59775 0.65705 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.79502972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26167 0.73833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 -0.00000 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D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 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=-5.450993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190611 5.354108 7.722199 2 9 0 -0.344624 7.429121 1.436358 3 9 0 2.935292 10.161328 4.811831 4 8 0 2.705968 5.928592 5.037249 5 1 0 1.759624 5.737547 4.981070 6 7 0 5.192520 6.072629 1.650335 7 7 0 4.919214 8.139591 2.530213 8 7 0 4.746491 7.191471 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085124 9.145826 15.957054 11 6 0 5.184448 7.418033 1.456079 12 6 0 4.908885 5.969447 2.936389 13 6 0 4.399285 7.547560 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003235 8.103129 4.109752 16 6 0 1.188528 7.401935 3.214832 17 6 0 0.434567 8.117076 2.295686 18 6 0 0.418759 9.513226 2.279189 19 6 0 1.253084 10.205485 3.141728 20 6 0 2.035535 9.495650 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087286 6.426582 12.139275 27 6 0 0.738371 6.892052 13.397496 28 6 0 0.568996 8.267555 13.606992 29 6 0 0.752888 9.169314 12.548697 30 6 0 1.101198 8.693361 11.295442 31 6 0 0.208377 8.751771 14.903175 32 1 0 5.385820 7.880656 0.499118 33 1 0 4.813282 5.058842 3.509638 34 1 0 1.163273 6.319342 3.177516 35 1 0 -0.289948 10.011569 1.617424 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619592 4.619118 9.951754 38 1 0 1.218492 5.359173 11.999977 39 1 0 0.598000 6.196833 14.217714 40 1 0 0.621709 10.233146 12.713731 41 1 0 1.244622 9.382795 10.471204 42 1 0 4.654368 8.595587 4.973357 43 1 0 4.976526 6.932574 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704894 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624125 11.591814 11.721046 11.640089 11 C 7.244799 5.529118 4.883180 4.602833 5.194133 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369623 24 C 2.562535 8.546224 6.069024 4.898915 4.877800 25 C 3.992492 9.772819 7.075508 6.358728 6.313711 26 C 4.677401 10.844717 8.429406 7.301157 7.222652 27 C 6.056671 12.022069 9.446071 8.642535 8.556404 28 C 6.763770 12.233642 9.302719 9.136623 9.067803 29 C 6.318064 11.301190 8.099757 8.410627 8.370156 30 C 5.010538 10.044414 6.896088 7.027390 7.002974 31 C 8.187783 13.542910 10.547898 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620213 6.150619 33 H 4.971042 6.043237 5.590878 2.744236 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877411 8.813485 7.142576 7.049896 39 H 6.740795 12.875176 10.471427 9.423186 9.320725 40 H 7.154150 11.660854 8.233945 9.044429 9.016612 41 H 4.968123 9.379286 5.957598 6.602645 6.610191 42 H 4.912578 6.233854 2.330849 3.303515 4.067923 43 H 3.882247 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499628 3.864047 3.573965 5.583784 12.923914 17 C 5.218654 4.490831 4.566162 6.621069 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692074 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015756 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269254 10.485807 9.432601 3.716300 4.831590 27 C 12.589943 11.710407 10.701861 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168569 10.899019 10.105387 4.217044 3.509945 30 C 10.799779 9.576698 8.754398 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316014 4.223672 3.700135 5.788184 13.147779 35 H 6.750835 5.610067 6.065015 7.792654 14.367201 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109320 10.540517 9.402655 4.075719 5.629974 39 H 13.381482 12.611300 11.554988 5.821337 3.491205 40 H 12.672842 11.249692 10.561466 4.855652 3.492996 41 H 10.215225 8.837846 8.121263 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849973 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484789 9.975304 8.100343 7.294058 8.253667 27 C 12.753105 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606334 29 C 12.072774 10.950248 8.687157 7.940255 8.597437 30 C 10.729046 9.580811 7.345777 6.566466 7.266098 31 C 14.400157 13.154470 10.974209 10.236581 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451702 9.805104 8.141244 7.339041 8.390516 39 H 13.615659 12.079062 10.215544 9.441066 10.381694 40 H 12.469089 11.495887 9.143138 8.436063 8.970733 41 H 10.032696 9.047166 6.716806 5.958792 6.533078 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635035 8.235274 7.801056 6.666196 24 C 6.553109 7.636261 8.005422 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441196 7.427833 26 C 8.978154 10.008998 10.353531 9.760299 8.737637 27 C 10.205355 11.173323 11.427574 10.790020 9.824481 28 C 10.446535 11.313105 11.397078 10.665143 9.782317 29 C 9.509703 10.311778 10.280697 9.477073 8.637186 30 C 8.183622 9.042793 9.079137 8.294132 7.385329 31 C 11.806783 12.625482 12.648681 11.896904 11.066912 32 H 5.022105 5.272424 5.523190 5.428419 5.116993 33 H 4.326181 5.477191 6.377097 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019564 10.118983 10.601389 10.097351 9.031143 39 H 11.084422 12.076788 12.391892 11.797283 10.820090 40 H 9.928047 10.632424 10.461317 9.592843 8.845142 41 H 7.522093 8.312480 8.234572 7.375507 6.506920 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878789 4.603140 6.249858 6.590045 7.960239 35 H 6.019941 7.085484 9.179677 8.917386 9.955665 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194951 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493397 13.745700 13.970248 12.973706 11.643843 33 H 9.498652 10.850589 11.413429 10.727878 9.359916 34 H 8.962723 10.244829 10.626508 9.803561 8.458164 35 H 11.200815 12.229428 12.146156 11.013158 9.865951 36 H 6.255098 7.328275 7.317859 6.226122 4.926096 37 H 2.887131 4.220890 5.270256 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293313 9.444743 9.557066 8.540286 7.252815 43 H 7.687950 8.939156 9.300268 8.493912 7.168934 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013311 5.238456 3.875788 0.000000 35 H 13.354648 6.164880 7.358867 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832502 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489765 9.224888 8.874728 11.476828 39 H 2.673830 14.627315 11.564019 11.055339 13.194999 40 H 2.675628 13.320200 11.360371 10.322333 11.135899 41 H 4.595037 10.901763 8.938417 7.911337 9.007757 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550283 6.335739 4.961976 4.307476 0.000000 41 H 4.118237 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464810 10.376236 8.880165 43 H 3.312646 6.016614 7.648399 9.759178 9.028151 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661530 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989327589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000361 -0.000000041 -0.000000095 2 9 -0.000001374 0.000000838 0.000000607 3 9 0.000000146 -0.000000097 -0.000000078 4 8 -0.000000882 -0.000000061 -0.000000191 5 1 -0.000000937 0.000000170 0.000000025 6 7 -0.000001672 -0.000000544 -0.000000802 7 7 -0.000000920 -0.000000535 -0.000000652 8 7 -0.000000958 -0.000000508 -0.000000631 9 7 0.000000472 0.000000007 0.000000046 10 7 0.000002595 0.000000215 0.000000605 11 6 -0.000001371 -0.000000549 -0.000000752 12 6 -0.000001353 -0.000000531 -0.000000730 13 6 -0.000000519 -0.000000476 -0.000000545 14 6 -0.000000490 -0.000000110 -0.000000180 15 6 -0.000000558 0.000000133 0.000000055 16 6 -0.000000949 0.000000387 0.000000234 17 6 -0.000000991 0.000000612 0.000000443 18 6 -0.000000643 0.000000610 0.000000500 19 6 -0.000000280 0.000000387 0.000000306 20 6 -0.000000240 0.000000123 0.000000101 21 6 -0.000000041 -0.000000091 -0.000000089 22 6 0.000000062 -0.000000018 -0.000000007 23 6 0.000000078 0.000000000 0.000000013 24 6 0.000000514 0.000000019 0.000000100 25 6 0.000000948 0.000000070 0.000000211 26 6 0.000000979 0.000000065 0.000000227 27 6 0.000001407 0.000000115 0.000000324 28 6 0.000001801 0.000000141 0.000000421 29 6 0.000001774 0.000000133 0.000000410 30 6 0.000001350 0.000000104 0.000000302 31 6 0.000002244 0.000000179 0.000000513 32 1 -0.000001492 -0.000000561 -0.000000774 33 1 -0.000001464 -0.000000536 -0.000000740 34 1 -0.000001228 0.000000397 0.000000196 35 1 -0.000000683 0.000000815 0.000000696 36 1 0.000000254 -0.000000085 -0.000000046 37 1 -0.000000007 0.000000017 0.000000020 38 1 0.000000680 0.000000039 0.000000144 39 1 0.000001431 0.000000113 0.000000325 40 1 0.000002078 0.000000164 0.000000477 41 1 0.000001317 0.000000093 0.000000293 42 1 -0.000000216 -0.000000549 -0.000000568 43 1 -0.000000501 -0.000000652 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000730 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 0.000000006 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= -2.36D-11 DEPred=-5.45D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00331 0.00513 0.00626 0.00848 Eigenvalues --- 0.01141 0.01493 0.01520 0.01695 0.01794 Eigenvalues --- 0.01814 0.01855 0.01908 0.02027 0.02065 Eigenvalues --- 0.02077 0.02122 0.02130 0.02133 0.02172 Eigenvalues --- 0.02178 0.02191 0.02195 0.02204 0.02226 Eigenvalues --- 0.02323 0.02373 0.02430 0.02479 0.02509 Eigenvalues --- 0.02529 0.04017 0.04703 0.04956 0.05413 Eigenvalues --- 0.05582 0.06279 0.06656 0.07167 0.07341 Eigenvalues --- 0.07574 0.08459 0.09377 0.11494 0.12747 Eigenvalues --- 0.14867 0.15685 0.15836 0.15913 0.15960 Eigenvalues --- 0.15999 0.16006 0.16020 0.16035 0.16093 Eigenvalues --- 0.16208 0.16389 0.18700 0.21017 0.22026 Eigenvalues --- 0.22655 0.22918 0.23070 0.23613 0.23773 Eigenvalues --- 0.23930 0.24200 0.24291 0.24766 0.25019 Eigenvalues --- 0.25157 0.25367 0.25522 0.25875 0.26273 Eigenvalues --- 0.27476 0.28428 0.31810 0.33312 0.34334 Eigenvalues --- 0.34378 0.34744 0.34986 0.35244 0.35324 Eigenvalues --- 0.35357 0.35392 0.35448 0.35571 0.35816 Eigenvalues --- 0.35867 0.36032 0.36411 0.36694 0.39814 Eigenvalues --- 0.40489 0.40875 0.41285 0.41794 0.42404 Eigenvalues --- 0.43027 0.43714 0.44834 0.45585 0.45829 Eigenvalues --- 0.46390 0.46562 0.46801 0.47198 0.48695 Eigenvalues --- 0.49326 0.50422 0.51464 0.51752 0.52210 Eigenvalues --- 0.53681 0.54049 0.54256 0.56063 0.57359 Eigenvalues --- 0.59789 0.65867 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.94195429D-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: 0.74922 0.25078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 0.00000 -0.00000 0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 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0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 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=-5.134134D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190616 5.354107 7.722200 2 9 0 -0.344628 7.429118 1.436364 3 9 0 2.935293 10.161328 4.811831 4 8 0 2.705972 5.928592 5.037250 5 1 0 1.759628 5.737546 4.981072 6 7 0 5.192519 6.072632 1.650332 7 7 0 4.919212 8.139593 2.530211 8 7 0 4.746492 7.191472 3.479069 9 7 0 1.871254 7.726627 8.747201 10 7 0 -0.085131 9.145827 15.957051 11 6 0 5.184445 7.418035 1.456076 12 6 0 4.908887 5.969449 2.936387 13 6 0 4.399287 7.547561 4.832452 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003236 8.103128 4.109753 16 6 0 1.188527 7.401933 3.214835 17 6 0 0.434564 8.117074 2.295691 18 6 0 0.418755 9.513224 2.279193 19 6 0 1.253081 10.205484 3.141731 20 6 0 2.035535 9.495649 4.013518 21 6 0 2.541454 7.843361 6.467347 22 6 0 2.191631 7.121819 7.591971 23 6 0 1.765936 5.502187 9.344346 24 6 0 1.638474 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087276 6.426582 12.139272 27 6 0 0.738360 6.892052 13.397493 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752895 9.169315 12.548698 30 6 0 1.101207 8.693362 11.295443 31 6 0 0.208372 8.751772 14.903173 32 1 0 5.385816 7.880659 0.499115 33 1 0 4.813285 5.058844 3.509635 34 1 0 1.163272 6.319340 3.177519 35 1 0 -0.289954 10.011566 1.617430 36 1 0 2.551168 8.921209 6.593092 37 1 0 1.619597 4.619118 9.951755 38 1 0 1.218475 5.359172 11.999973 39 1 0 0.597981 6.196833 14.217710 40 1 0 0.621722 10.233148 12.713732 41 1 0 1.244638 9.382796 10.471207 42 1 0 4.654370 8.595588 4.973356 43 1 0 4.976529 6.932575 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811408 5.704896 5.639821 4.204149 4.794877 7 N 6.493145 5.423034 3.637188 4.009015 4.664711 8 N 5.283236 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347135 14.624116 11.591813 11.721046 11.640087 11 C 7.244800 5.529120 4.883178 4.602833 5.194132 12 C 5.538200 5.655097 4.998421 3.044360 3.761961 13 C 4.247365 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664724 4.185789 2.866172 2.986576 23 C 1.683341 8.408550 6.604444 4.429059 4.369622 24 C 2.562535 8.546219 6.069025 4.898915 4.877799 25 C 3.992492 9.772813 7.075508 6.358728 6.313709 26 C 4.677402 10.844707 8.429406 7.301157 7.222649 27 C 6.056671 12.022059 9.446071 8.642535 8.556402 28 C 6.763771 12.233635 9.302719 9.136623 9.067802 29 C 6.318064 11.301186 8.099757 8.410627 8.370156 30 C 5.010538 10.044411 6.896087 7.027390 7.002974 31 C 8.187783 13.542901 10.547897 10.561477 10.485230 32 H 8.292510 5.824115 5.459490 5.620213 6.150619 33 H 4.971044 6.043238 5.590877 2.744237 3.456962 34 H 4.758281 2.556754 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179660 7.672416 5.200701 5.096879 38 H 4.386847 10.877399 8.813487 7.142577 7.049893 39 H 6.740795 12.875164 10.471428 9.423186 9.320722 40 H 7.154150 11.660851 8.233943 9.044429 9.016613 41 H 4.968123 9.379286 5.957597 6.602645 6.610193 42 H 4.912579 6.233855 2.330849 3.303515 4.067924 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936250 6.025496 0.000000 10 N 15.555716 14.364400 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654577 12.075055 16 C 4.499629 3.864048 3.573965 5.583781 12.923909 17 C 5.218655 4.490832 4.566163 6.621065 13.709893 18 C 5.917935 4.712111 5.055644 6.865625 13.692066 19 C 5.901178 4.252338 4.626228 6.160207 12.928499 20 C 5.221901 3.514924 3.597799 5.056103 12.135385 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842327 1.342754 8.902517 23 C 8.441843 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015757 6.988511 1.337405 6.858202 25 C 10.282707 9.326123 8.353181 2.437233 5.387201 26 C 11.269257 10.485810 9.432605 3.716300 4.831590 27 C 12.589947 11.710410 10.701864 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168569 10.899019 10.105387 4.217043 3.509945 30 C 10.799778 9.576697 8.754397 2.832152 4.831430 31 C 14.410319 13.253565 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573029 13.986996 34 H 4.316016 4.223673 3.700137 5.788181 13.147774 35 H 6.750836 5.610068 6.065016 7.792650 14.367191 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153802 8.852148 7.634798 3.342289 7.711081 38 H 11.109325 10.540522 9.402661 4.075719 5.629974 39 H 13.381486 12.611304 11.554993 5.821337 3.491205 40 H 12.672841 11.249689 10.561464 4.855651 3.492996 41 H 10.215223 8.837843 8.121260 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543463 11.802762 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365874 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004233 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121289 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152511 5.610283 4.727247 5.849971 24 C 9.018857 7.590067 5.664524 4.791295 5.769107 25 C 10.383949 9.015167 6.985199 6.162139 7.046379 26 C 11.484792 9.975309 8.100347 7.294059 8.253664 27 C 12.753108 11.299523 9.337665 8.555294 9.451387 28 C 13.025697 11.746393 9.601149 8.841506 9.606331 29 C 12.072774 10.950248 8.687157 7.940255 8.597435 30 C 10.729046 9.580811 7.345777 6.566465 7.266097 31 C 14.400159 13.154472 10.974211 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864999 6.519948 5.672734 6.812818 38 H 11.451707 9.805110 8.141251 7.339042 8.390513 39 H 13.615663 12.079067 10.215549 9.441067 10.381690 40 H 12.469087 11.495886 9.143137 8.436062 8.970731 41 H 10.032694 9.047164 6.716803 5.958791 6.533078 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001214 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005418 7.403244 6.311124 25 C 7.860049 8.854164 9.104440 8.441192 7.427831 26 C 8.978148 10.008990 10.353523 9.760294 8.737634 27 C 10.205348 11.173315 11.427566 10.790014 9.824478 28 C 10.446531 11.313099 11.397071 10.665138 9.782314 29 C 9.509700 10.311774 10.280693 9.477069 8.637184 30 C 8.183619 9.042790 9.079134 8.294130 7.385327 31 C 11.806778 12.625475 12.648673 11.896899 11.066909 32 H 5.022106 5.272426 5.523191 5.428419 5.116992 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301778 8.500312 9.179460 8.815794 7.695207 38 H 9.019557 10.118974 10.601380 10.097345 9.031140 39 H 11.084415 12.076778 12.391882 11.797276 10.820087 40 H 9.928045 10.632421 10.461314 9.592840 8.845140 41 H 7.522093 8.312480 8.234572 7.375506 6.506919 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654333 5.272040 6.597480 7.208649 8.652893 34 H 3.878788 4.603138 6.249855 6.590041 7.960236 35 H 6.019940 7.085481 9.179673 8.917382 9.955659 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091714 43 H 2.764671 3.472124 5.189043 5.367206 6.681821 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745702 13.970249 12.973705 11.643842 33 H 9.498657 10.850594 11.413432 10.727879 9.359917 34 H 8.962717 10.244823 10.626503 9.803558 8.458162 35 H 11.200805 12.229418 12.146148 11.013153 9.865947 36 H 6.255099 7.328276 7.317859 6.226121 4.926095 37 H 2.887131 4.220891 5.270257 5.310328 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293317 9.444748 9.557069 8.540285 7.252814 43 H 7.687957 8.939163 9.300272 8.493913 7.168934 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831822 4.165772 0.000000 34 H 12.013306 5.238458 3.875789 0.000000 35 H 13.354639 6.164881 7.358868 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512439 5.832501 37 H 6.602040 10.685244 7.203743 6.999232 10.108701 38 H 4.578058 12.489770 9.224895 8.874720 11.476817 39 H 2.673830 14.627319 11.564025 11.055332 13.194986 40 H 2.675628 13.320198 11.360371 10.322331 11.135896 41 H 4.595037 10.901760 8.938416 7.911337 9.007757 42 H 10.880835 4.589658 3.830965 4.538072 6.141137 43 H 10.675099 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328984 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118235 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464817 10.376242 8.880163 43 H 3.312646 6.016617 7.648409 9.759187 9.028150 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661527 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989820938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2921 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000392 -0.000000036 0.000000029 2 9 -0.000001380 0.000000817 0.000000583 3 9 0.000000188 -0.000000041 -0.000000020 4 8 -0.000000885 -0.000000061 -0.000000196 5 1 -0.000000915 0.000000170 0.000000020 6 7 -0.000001648 -0.000000544 -0.000000819 7 7 -0.000000941 -0.000000550 -0.000000620 8 7 -0.000000937 -0.000000491 -0.000000647 9 7 0.000000509 -0.000000137 0.000000085 10 7 0.000002606 0.000000204 0.000000577 11 6 -0.000001369 -0.000000566 -0.000000748 12 6 -0.000001388 -0.000000509 -0.000000717 13 6 -0.000000498 -0.000000487 -0.000000569 14 6 -0.000000553 -0.000000060 -0.000000125 15 6 -0.000000508 -0.000000028 0.000000105 16 6 -0.000000914 0.000000430 0.000000244 17 6 -0.000001018 0.000000546 0.000000454 18 6 -0.000000793 0.000000326 0.000000366 19 6 -0.000000271 0.000001064 0.000000294 20 6 -0.000000164 -0.000000194 0.000000175 21 6 -0.000000083 -0.000000129 0.000000013 22 6 0.000000043 0.000000058 -0.000000034 23 6 0.000000097 0.000000017 -0.000000081 24 6 0.000000513 0.000000112 -0.000000019 25 6 0.000000947 0.000000049 0.000000207 26 6 0.000000995 0.000000074 0.000000194 27 6 0.000001420 0.000000055 0.000000309 28 6 0.000001816 0.000000108 0.000000382 29 6 0.000001775 0.000000174 0.000000350 30 6 0.000001349 0.000000078 0.000000275 31 6 0.000002204 0.000000233 0.000000646 32 1 -0.000001489 -0.000000560 -0.000000773 33 1 -0.000001462 -0.000000541 -0.000000741 34 1 -0.000001229 0.000000407 0.000000196 35 1 -0.000000679 0.000000847 0.000000677 36 1 0.000000261 -0.000000132 -0.000000053 37 1 0.000000011 0.000000067 -0.000000011 38 1 0.000000692 0.000000060 0.000000156 39 1 0.000001444 0.000000117 0.000000340 40 1 0.000002064 0.000000175 0.000000485 41 1 0.000001304 0.000000085 0.000000305 42 1 -0.000000219 -0.000000562 -0.000000572 43 1 -0.000000505 -0.000000642 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000052 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00044 0.00306 0.00513 0.00602 0.00845 Eigenvalues --- 0.01133 0.01485 0.01520 0.01692 0.01792 Eigenvalues --- 0.01808 0.01836 0.01926 0.02024 0.02065 Eigenvalues --- 0.02076 0.02125 0.02131 0.02137 0.02172 Eigenvalues --- 0.02178 0.02190 0.02196 0.02204 0.02228 Eigenvalues --- 0.02319 0.02372 0.02430 0.02479 0.02510 Eigenvalues --- 0.02532 0.04021 0.04709 0.04944 0.05413 Eigenvalues --- 0.05589 0.06287 0.06657 0.07112 0.07330 Eigenvalues --- 0.07594 0.08459 0.09382 0.11726 0.12741 Eigenvalues --- 0.14758 0.15674 0.15829 0.15917 0.15955 Eigenvalues --- 0.15998 0.16006 0.16023 0.16040 0.16096 Eigenvalues --- 0.16224 0.16416 0.18592 0.21083 0.22026 Eigenvalues --- 0.22646 0.22939 0.23068 0.23622 0.23774 Eigenvalues --- 0.23932 0.24210 0.24304 0.24757 0.25014 Eigenvalues --- 0.25167 0.25361 0.25528 0.25875 0.26283 Eigenvalues --- 0.27467 0.28425 0.31860 0.33288 0.34350 Eigenvalues --- 0.34416 0.34764 0.34986 0.35247 0.35324 Eigenvalues --- 0.35356 0.35393 0.35448 0.35571 0.35814 Eigenvalues --- 0.35865 0.36028 0.36407 0.36726 0.39779 Eigenvalues --- 0.40534 0.40962 0.41336 0.41789 0.42395 Eigenvalues --- 0.42945 0.43702 0.44701 0.45560 0.45861 Eigenvalues --- 0.46340 0.46568 0.46813 0.47199 0.48655 Eigenvalues --- 0.49623 0.50353 0.51495 0.51771 0.52212 Eigenvalues --- 0.53814 0.54065 0.54260 0.56240 0.57506 Eigenvalues --- 0.59783 0.65791 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.28920596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23778 0.76222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 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1.78764 A4 1.78566 0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 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0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07766 D72 -3.12266 -0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 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-0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.010728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190612 5.354108 7.722200 2 9 0 -0.344624 7.429120 1.436358 3 9 0 2.935292 10.161328 4.811832 4 8 0 2.705968 5.928592 5.037249 5 1 0 1.759624 5.737547 4.981070 6 7 0 5.192520 6.072630 1.650335 7 7 0 4.919214 8.139591 2.530213 8 7 0 4.746491 7.191471 3.479071 9 7 0 1.871252 7.726627 8.747201 10 7 0 -0.085125 9.145826 15.957053 11 6 0 5.184447 7.418033 1.456079 12 6 0 4.908886 5.969447 2.936389 13 6 0 4.399285 7.547561 4.832454 14 6 0 2.894559 7.320996 5.129491 15 6 0 2.003235 8.103129 4.109752 16 6 0 1.188528 7.401935 3.214832 17 6 0 0.434567 8.117075 2.295687 18 6 0 0.418758 9.513225 2.279189 19 6 0 1.253083 10.205485 3.141729 20 6 0 2.035534 9.495650 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191628 7.121819 7.591971 23 6 0 1.765933 5.502188 9.344345 24 6 0 1.638473 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087284 6.426582 12.139274 27 6 0 0.738369 6.892052 13.397495 28 6 0 0.568995 8.267555 13.606991 29 6 0 0.752890 9.169314 12.548697 30 6 0 1.101200 8.693361 11.295442 31 6 0 0.208376 8.751771 14.903175 32 1 0 5.385820 7.880657 0.499118 33 1 0 4.813282 5.058843 3.509638 34 1 0 1.163273 6.319341 3.177516 35 1 0 -0.289949 10.011568 1.617424 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619593 4.619118 9.951754 38 1 0 1.218488 5.359173 11.999976 39 1 0 0.597996 6.196833 14.217713 40 1 0 0.621712 10.233146 12.713731 41 1 0 1.244626 9.382796 10.471205 42 1 0 4.654368 8.595588 4.973357 43 1 0 4.976526 6.932574 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704894 5.639822 4.204149 4.794877 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748376 4.206355 4.260591 10 N 9.347134 14.624124 11.591813 11.721046 11.640089 11 C 7.244799 5.529118 4.883180 4.602833 5.194133 12 C 5.538198 5.655095 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185788 2.866172 2.986577 23 C 1.683341 8.408554 6.604443 4.429059 4.369623 24 C 2.562535 8.546224 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313711 26 C 4.677401 10.844716 8.429405 7.301157 7.222652 27 C 6.056671 12.022068 9.446071 8.642535 8.556404 28 C 6.763770 12.233642 9.302718 9.136623 9.067803 29 C 6.318064 11.301190 8.099757 8.410627 8.370157 30 C 5.010538 10.044414 6.896087 7.027390 7.002974 31 C 8.187783 13.542909 10.547897 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620213 6.150619 33 H 4.971042 6.043236 5.590878 2.744236 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179664 7.672415 5.200701 5.096880 38 H 4.386846 10.877409 8.813485 7.142576 7.049896 39 H 6.740795 12.875174 10.471427 9.423185 9.320724 40 H 7.154150 11.660854 8.233944 9.044429 9.016613 41 H 4.968123 9.379287 5.957597 6.602645 6.610192 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499628 3.864047 3.573964 5.583783 12.923914 17 C 5.218654 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252339 4.626228 6.160210 12.928504 20 C 5.221901 3.514924 3.597799 5.056104 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337404 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269254 10.485807 9.432602 3.716300 4.831590 27 C 12.589944 11.710407 10.701861 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168569 10.899019 10.105387 4.217044 3.509945 30 C 10.799778 9.576697 8.754398 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986994 34 H 4.316014 4.223672 3.700135 5.788184 13.147779 35 H 6.750835 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153800 8.852147 7.634797 3.342288 7.711081 38 H 11.109321 10.540517 9.402656 4.075719 5.629974 39 H 13.381482 12.611301 11.554989 5.821337 3.491205 40 H 12.672842 11.249691 10.561465 4.855652 3.492996 41 H 10.215224 8.837845 8.121262 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565737 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046380 26 C 11.484789 9.975305 8.100344 7.294058 8.253666 27 C 12.753105 11.299520 9.337662 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072774 10.950248 8.687157 7.940255 8.597437 30 C 10.729046 9.580811 7.345777 6.566466 7.266098 31 C 14.400157 13.154470 10.974209 10.236581 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672733 6.812819 38 H 11.451703 9.805105 8.141245 7.339041 8.390516 39 H 13.615659 12.079063 10.215545 9.441066 10.381693 40 H 12.469088 11.495887 9.143138 8.436063 8.970733 41 H 10.032695 9.047165 6.716805 5.958792 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636260 8.005421 7.403246 6.311125 25 C 7.860052 8.854169 9.104445 8.441195 7.427832 26 C 8.978153 10.008997 10.353529 9.760298 8.737636 27 C 10.205354 11.173322 11.427573 10.790019 9.824480 28 C 10.446535 11.313104 11.397077 10.665143 9.782316 29 C 9.509703 10.311778 10.280697 9.477072 8.637186 30 C 8.183622 9.042793 9.079137 8.294132 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066911 32 H 5.022105 5.272424 5.523190 5.428419 5.116993 33 H 4.326180 5.477190 6.377097 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695208 38 H 9.019563 10.118981 10.601387 10.097350 9.031142 39 H 11.084421 12.076786 12.391890 11.797282 10.820090 40 H 9.928047 10.632424 10.461317 9.592843 8.845142 41 H 7.522094 8.312481 8.234573 7.375507 6.506920 42 H 4.065620 5.020520 5.103038 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208647 8.652891 34 H 3.878789 4.603140 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458216 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493397 13.745700 13.970248 12.973706 11.643842 33 H 9.498653 10.850590 11.413429 10.727878 9.359916 34 H 8.962722 10.244828 10.626507 9.803561 8.458164 35 H 11.200813 12.229427 12.146155 11.013158 9.865951 36 H 6.255099 7.328275 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270256 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293313 9.444744 9.557067 8.540285 7.252815 43 H 7.687951 8.939157 9.300268 8.493912 7.168933 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875788 0.000000 35 H 13.354647 6.164879 7.358867 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832502 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489766 9.224890 8.874726 11.476826 39 H 2.673830 14.627316 11.564020 11.055338 13.194997 40 H 2.675628 13.320199 11.360371 10.322333 11.135900 41 H 4.595037 10.901762 8.938417 7.911338 9.007758 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550283 6.335739 4.961976 4.307476 0.000000 41 H 4.118237 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464811 10.376237 8.880164 43 H 3.312646 6.016614 7.648401 9.759179 9.028150 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.661529 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989562727 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000351 -0.000000045 -0.000000130 2 9 -0.000001367 0.000000849 0.000000616 3 9 0.000000116 -0.000000129 -0.000000112 4 8 -0.000000857 -0.000000074 -0.000000199 5 1 -0.000000942 0.000000178 0.000000032 6 7 -0.000001660 -0.000000557 -0.000000790 7 7 -0.000000934 -0.000000518 -0.000000656 8 7 -0.000000929 -0.000000517 -0.000000648 9 7 0.000000494 0.000000040 0.000000050 10 7 0.000002593 0.000000219 0.000000616 11 6 -0.000001376 -0.000000539 -0.000000741 12 6 -0.000001377 -0.000000541 -0.000000733 13 6 -0.000000526 -0.000000488 -0.000000552 14 6 -0.000000482 -0.000000102 -0.000000198 15 6 -0.000000571 0.000000181 0.000000043 16 6 -0.000000957 0.000000391 0.000000227 17 6 -0.000000990 0.000000618 0.000000439 18 6 -0.000000613 0.000000676 0.000000532 19 6 -0.000000270 0.000000200 0.000000323 20 6 -0.000000236 0.000000220 0.000000092 21 6 -0.000000035 -0.000000070 -0.000000129 22 6 0.000000036 -0.000000039 -0.000000001 23 6 0.000000068 0.000000002 0.000000046 24 6 0.000000487 -0.000000013 0.000000142 25 6 0.000000949 0.000000072 0.000000210 26 6 0.000000981 0.000000066 0.000000239 27 6 0.000001403 0.000000149 0.000000327 28 6 0.000001797 0.000000154 0.000000433 29 6 0.000001763 0.000000111 0.000000439 30 6 0.000001342 0.000000111 0.000000311 31 6 0.000002258 0.000000159 0.000000457 32 1 -0.000001491 -0.000000560 -0.000000776 33 1 -0.000001463 -0.000000533 -0.000000742 34 1 -0.000001228 0.000000388 0.000000194 35 1 -0.000000686 0.000000810 0.000000699 36 1 0.000000256 -0.000000071 -0.000000038 37 1 -0.000000005 0.000000004 0.000000032 38 1 0.000000683 0.000000032 0.000000139 39 1 0.000001432 0.000000111 0.000000321 40 1 0.000002082 0.000000158 0.000000473 41 1 0.000001323 0.000000096 0.000000286 42 1 -0.000000220 -0.000000544 -0.000000566 43 1 -0.000000498 -0.000000653 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000015 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= -3.46D-11 DEPred=-2.01D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00329 0.00513 0.00637 0.00844 Eigenvalues --- 0.01137 0.01495 0.01523 0.01695 0.01794 Eigenvalues --- 0.01816 0.01855 0.01910 0.02028 0.02065 Eigenvalues --- 0.02078 0.02123 0.02131 0.02133 0.02172 Eigenvalues --- 0.02178 0.02191 0.02195 0.02204 0.02228 Eigenvalues --- 0.02325 0.02374 0.02429 0.02479 0.02509 Eigenvalues --- 0.02528 0.04029 0.04707 0.04955 0.05410 Eigenvalues --- 0.05580 0.06279 0.06663 0.07156 0.07343 Eigenvalues --- 0.07570 0.08458 0.09372 0.11495 0.12741 Eigenvalues --- 0.14882 0.15685 0.15827 0.15914 0.15960 Eigenvalues --- 0.15999 0.16006 0.16022 0.16037 0.16094 Eigenvalues --- 0.16207 0.16392 0.18718 0.20967 0.22028 Eigenvalues --- 0.22654 0.22911 0.23073 0.23600 0.23776 Eigenvalues --- 0.23930 0.24203 0.24293 0.24765 0.25017 Eigenvalues --- 0.25158 0.25364 0.25537 0.25876 0.26265 Eigenvalues --- 0.27473 0.28425 0.31812 0.33353 0.34334 Eigenvalues --- 0.34374 0.34743 0.34986 0.35244 0.35324 Eigenvalues --- 0.35358 0.35397 0.35449 0.35573 0.35817 Eigenvalues --- 0.35867 0.36045 0.36390 0.36685 0.39810 Eigenvalues --- 0.40486 0.40806 0.41262 0.41792 0.42401 Eigenvalues --- 0.42994 0.43750 0.44837 0.45582 0.45834 Eigenvalues --- 0.46353 0.46562 0.46806 0.47191 0.48695 Eigenvalues --- 0.49392 0.50479 0.51511 0.51728 0.52205 Eigenvalues --- 0.53651 0.54054 0.54237 0.56104 0.57447 Eigenvalues --- 0.59798 0.65866 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.14511855D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78692 0.21308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 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0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 -0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 -0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 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0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 -0.00000 0.00000 -0.00000 -3.08473 D80 0.05717 -0.00000 -0.00000 0.00000 -0.00000 0.05717 D81 0.06737 -0.00000 -0.00000 0.00000 -0.00000 0.06737 D82 -3.07390 -0.00000 -0.00000 0.00000 -0.00000 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 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=-2.097197D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190613 5.354107 7.722200 2 9 0 -0.344627 7.429120 1.436363 3 9 0 2.935294 10.161328 4.811831 4 8 0 2.705971 5.928592 5.037249 5 1 0 1.759626 5.737546 4.981071 6 7 0 5.192519 6.072631 1.650333 7 7 0 4.919213 8.139592 2.530211 8 7 0 4.746492 7.191472 3.479070 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085129 9.145827 15.957052 11 6 0 5.184446 7.418034 1.456077 12 6 0 4.908886 5.969448 2.936387 13 6 0 4.399287 7.547561 4.832453 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003236 8.103129 4.109753 16 6 0 1.188527 7.401934 3.214835 17 6 0 0.434565 8.117075 2.295690 18 6 0 0.418757 9.513225 2.279192 19 6 0 1.253082 10.205485 3.141731 20 6 0 2.035535 9.495650 4.013518 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191629 7.121819 7.591971 23 6 0 1.765934 5.502188 9.344345 24 6 0 1.638473 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087281 6.426583 12.139274 27 6 0 0.738366 6.892052 13.397494 28 6 0 0.568993 8.267555 13.606990 29 6 0 0.752891 9.169315 12.548697 30 6 0 1.101202 8.693362 11.295442 31 6 0 0.208373 8.751772 14.903174 32 1 0 5.385817 7.880657 0.499116 33 1 0 4.813284 5.058843 3.509636 34 1 0 1.163272 6.319341 3.177518 35 1 0 -0.289952 10.011567 1.617429 36 1 0 2.551168 8.921209 6.593092 37 1 0 1.619594 4.619118 9.951754 38 1 0 1.218484 5.359173 11.999975 39 1 0 0.597991 6.196833 14.217712 40 1 0 0.621714 10.233147 12.713731 41 1 0 1.244629 9.382796 10.471205 42 1 0 4.654370 8.595587 4.973356 43 1 0 4.976528 6.932574 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811408 5.704896 5.639821 4.204149 4.794877 7 N 6.493144 5.423033 3.637189 4.009015 4.664711 8 N 5.283235 5.490776 3.725149 2.861209 3.645720 9 N 2.604125 7.645063 4.748377 4.206355 4.260591 10 N 9.347134 14.624118 11.591813 11.721046 11.640088 11 C 7.244799 5.529120 4.883178 4.602833 5.194132 12 C 5.538199 5.655097 4.998421 3.044360 3.761960 13 C 4.247365 5.835424 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532690 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664724 4.185789 2.866172 2.986576 23 C 1.683341 8.408551 6.604443 4.429059 4.369622 24 C 2.562535 8.546220 6.069024 4.898914 4.877800 25 C 3.992492 9.772814 7.075508 6.358728 6.313710 26 C 4.677402 10.844711 8.429406 7.301157 7.222651 27 C 6.056671 12.022062 9.446071 8.642535 8.556403 28 C 6.763770 12.233636 9.302719 9.136623 9.067802 29 C 6.318064 11.301186 8.099757 8.410627 8.370156 30 C 5.010538 10.044410 6.896087 7.027390 7.002974 31 C 8.187783 13.542903 10.547897 10.561477 10.485231 32 H 8.292510 5.824115 5.459490 5.620213 6.150618 33 H 4.971044 6.043238 5.590877 2.744237 3.456962 34 H 4.758281 2.556754 4.535626 2.447694 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204163 3.376443 3.655250 37 H 2.416027 9.179661 7.672415 5.200701 5.096880 38 H 4.386846 10.877403 8.813486 7.142577 7.049895 39 H 6.740795 12.875168 10.471427 9.423186 9.320723 40 H 7.154150 11.660850 8.233944 9.044429 9.016613 41 H 4.968123 9.379284 5.957598 6.602645 6.610192 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654578 12.075056 16 C 4.499629 3.864047 3.573965 5.583781 12.923910 17 C 5.218655 4.490832 4.566163 6.621066 13.709895 18 C 5.917935 4.712111 5.055644 6.865625 13.692068 19 C 5.901179 4.252339 4.626228 6.160208 12.928501 20 C 5.221901 3.514924 3.597799 5.056104 12.135386 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015756 6.988511 1.337404 6.858202 25 C 10.282706 9.326123 8.353180 2.437233 5.387201 26 C 11.269256 10.485808 9.432604 3.716300 4.831590 27 C 12.589945 11.710409 10.701863 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168570 10.899019 10.105387 4.217044 3.509945 30 C 10.799779 9.576697 8.754398 2.832152 4.831430 31 C 14.410319 13.253565 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986996 34 H 4.316016 4.223673 3.700137 5.788182 13.147775 35 H 6.750836 5.610068 6.065015 7.792651 14.367194 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153802 8.852148 7.634798 3.342288 7.711081 38 H 11.109323 10.540519 9.402658 4.075719 5.629974 39 H 13.381485 12.611302 11.554991 5.821337 3.491205 40 H 12.672842 11.249691 10.561466 4.855652 3.492996 41 H 10.215224 8.837845 8.121262 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975274 43 H 3.976755 3.231227 2.076993 4.543462 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365874 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004232 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152511 5.610283 4.727246 5.849971 24 C 9.018857 7.590067 5.664523 4.791295 5.769107 25 C 10.383948 9.015167 6.985198 6.162139 7.046379 26 C 11.484791 9.975307 8.100346 7.294058 8.253665 27 C 12.753106 11.299522 9.337664 8.555293 9.451388 28 C 13.025697 11.746393 9.601148 8.841506 9.606332 29 C 12.072774 10.950249 8.687158 7.940255 8.597435 30 C 10.729046 9.580812 7.345778 6.566466 7.266097 31 C 14.400158 13.154472 10.974211 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864999 6.519947 5.672734 6.812818 38 H 11.451705 9.805107 8.141248 7.339042 8.390514 39 H 13.615661 12.079065 10.215547 9.441066 10.381691 40 H 12.469088 11.495887 9.143138 8.436063 8.970731 41 H 10.032695 9.047165 6.716806 5.958792 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499334 5.668192 6.089952 5.494952 4.297065 23 C 6.443085 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636258 8.005418 7.403244 6.311124 25 C 7.860049 8.854165 9.104441 8.441193 7.427831 26 C 8.978150 10.008993 10.353525 9.760295 8.737635 27 C 10.205350 11.173318 11.427569 10.790016 9.824478 28 C 10.446532 11.313100 11.397073 10.665140 9.782315 29 C 9.509700 10.311774 10.280693 9.477070 8.637184 30 C 8.183619 9.042789 9.079133 8.294129 7.385327 31 C 11.806779 12.625476 12.648675 11.896900 11.066909 32 H 5.022106 5.272425 5.523191 5.428419 5.116992 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301779 8.500312 9.179460 8.815795 7.695207 38 H 9.019560 10.118977 10.601383 10.097347 9.031141 39 H 11.084418 12.076781 12.391886 11.797279 10.820088 40 H 9.928045 10.632420 10.461313 9.592840 8.845140 41 H 7.522092 8.312478 8.234570 7.375505 6.506919 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272040 6.597479 7.208648 8.652893 34 H 3.878788 4.603138 6.249856 6.590042 7.960236 35 H 6.019940 7.085481 9.179674 8.917382 9.955660 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091713 43 H 2.764671 3.472124 5.189043 5.367205 6.681821 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493399 13.745701 13.970249 12.973706 11.643842 33 H 9.498655 10.850592 11.413431 10.727879 9.359917 34 H 8.962719 10.244825 10.626504 9.803558 8.458162 35 H 11.200808 12.229421 12.146150 11.013153 9.865947 36 H 6.255099 7.328275 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293315 9.444746 9.557068 8.540286 7.252815 43 H 7.687954 8.939160 9.300271 8.493914 7.168935 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013307 5.238457 3.875789 0.000000 35 H 13.354641 6.164881 7.358868 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512440 5.832501 37 H 6.602039 10.685244 7.203742 6.999233 10.108702 38 H 4.578058 12.489768 9.224892 8.874723 11.476821 39 H 2.673830 14.627317 11.564022 11.055335 13.194991 40 H 2.675628 13.320199 11.360372 10.322331 11.135895 41 H 4.595037 10.901762 8.938418 7.911336 9.007755 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675098 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550283 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464813 10.376240 8.880165 43 H 3.312646 6.016617 7.648405 9.759183 9.028151 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.661530 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989828423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000360 -0.000000041 -0.000000118 2 9 -0.000001345 0.000000833 0.000000579 3 9 0.000000045 -0.000000158 -0.000000106 4 8 -0.000000876 -0.000000080 -0.000000197 5 1 -0.000000925 0.000000184 0.000000026 6 7 -0.000001637 -0.000000581 -0.000000748 7 7 -0.000000923 -0.000000484 -0.000000695 8 7 -0.000000958 -0.000000541 -0.000000651 9 7 0.000000443 -0.000000004 0.000000110 10 7 0.000002629 0.000000213 0.000000636 11 6 -0.000001341 -0.000000525 -0.000000725 12 6 -0.000001396 -0.000000568 -0.000000759 13 6 -0.000000533 -0.000000462 -0.000000519 14 6 -0.000000526 -0.000000138 -0.000000164 15 6 -0.000000563 0.000000231 0.000000066 16 6 -0.000000957 0.000000361 0.000000219 17 6 -0.000001018 0.000000604 0.000000432 18 6 -0.000000613 0.000000640 0.000000479 19 6 -0.000000229 0.000000286 0.000000376 20 6 -0.000000197 0.000000219 0.000000128 21 6 -0.000000056 -0.000000073 -0.000000080 22 6 0.000000067 -0.000000032 -0.000000066 23 6 0.000000080 0.000000019 0.000000035 24 6 0.000000513 0.000000043 0.000000135 25 6 0.000000944 0.000000053 0.000000198 26 6 0.000001018 0.000000084 0.000000187 27 6 0.000001454 0.000000080 0.000000325 28 6 0.000001809 0.000000164 0.000000402 29 6 0.000001747 0.000000148 0.000000381 30 6 0.000001303 0.000000074 0.000000298 31 6 0.000002214 0.000000192 0.000000527 32 1 -0.000001479 -0.000000561 -0.000000775 33 1 -0.000001468 -0.000000517 -0.000000748 34 1 -0.000001223 0.000000381 0.000000193 35 1 -0.000000678 0.000000817 0.000000667 36 1 0.000000247 -0.000000084 -0.000000046 37 1 0.000000006 0.000000013 0.000000023 38 1 0.000000702 0.000000045 0.000000152 39 1 0.000001459 0.000000109 0.000000344 40 1 0.000002059 0.000000159 0.000000476 41 1 0.000001292 0.000000095 0.000000288 42 1 -0.000000221 -0.000000546 -0.000000573 43 1 -0.000000506 -0.000000651 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002629 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 Trust test= 0.00D+00 RLast= 4.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00065 0.00194 0.00515 0.00559 0.00841 Eigenvalues --- 0.01132 0.01423 0.01515 0.01688 0.01735 Eigenvalues --- 0.01796 0.01825 0.01995 0.02042 0.02066 Eigenvalues --- 0.02074 0.02125 0.02131 0.02147 0.02172 Eigenvalues --- 0.02180 0.02189 0.02197 0.02205 0.02245 Eigenvalues --- 0.02364 0.02369 0.02439 0.02485 0.02512 Eigenvalues --- 0.02581 0.04018 0.04736 0.04940 0.05467 Eigenvalues --- 0.05730 0.06303 0.06656 0.06970 0.07336 Eigenvalues --- 0.07586 0.08458 0.09402 0.11447 0.12717 Eigenvalues --- 0.14669 0.15721 0.15890 0.15920 0.15957 Eigenvalues --- 0.15999 0.16006 0.16028 0.16043 0.16092 Eigenvalues --- 0.16244 0.16368 0.18716 0.21174 0.22023 Eigenvalues --- 0.22628 0.22903 0.23068 0.23669 0.23789 Eigenvalues --- 0.23937 0.24205 0.24318 0.24825 0.25033 Eigenvalues --- 0.25207 0.25391 0.25543 0.25875 0.26248 Eigenvalues --- 0.27521 0.28419 0.31785 0.33287 0.34332 Eigenvalues --- 0.34398 0.34778 0.34987 0.35249 0.35324 Eigenvalues --- 0.35358 0.35392 0.35449 0.35575 0.35817 Eigenvalues --- 0.35876 0.36032 0.36479 0.36914 0.39843 Eigenvalues --- 0.40559 0.40936 0.41371 0.41793 0.42397 Eigenvalues --- 0.43038 0.43688 0.44974 0.45608 0.45819 Eigenvalues --- 0.46441 0.46559 0.46813 0.47183 0.48748 Eigenvalues --- 0.49370 0.50348 0.51514 0.51782 0.52221 Eigenvalues --- 0.53764 0.54091 0.54228 0.56151 0.57442 Eigenvalues --- 0.59809 0.65781 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.49049378D-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: 0.07179 0.92821 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 -0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 -0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 -0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 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2.10956 A60 2.06868 -0.00000 -0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 0.00000 0.00000 0.00175 D4 3.13666 0.00000 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0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 -0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 -0.00000 -0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 -0.00000 -0.00000 -0.00000 -0.96189 D37 -3.07869 0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 -0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 -0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 -0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08473 0.00000 0.00000 -0.00000 0.00000 -3.08473 D80 0.05717 0.00000 0.00000 -0.00000 0.00000 0.05717 D81 0.06737 0.00000 0.00000 -0.00000 0.00000 0.06737 D82 -3.07391 0.00000 0.00000 -0.00000 -0.00000 -3.07391 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.804906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190611 5.354108 7.722200 2 9 0 -0.344623 7.429120 1.436355 3 9 0 2.935290 10.161329 4.811831 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737547 4.981071 6 7 0 5.192520 6.072630 1.650336 7 7 0 4.919214 8.139592 2.530214 8 7 0 4.746491 7.191472 3.479072 9 7 0 1.871250 7.726627 8.747201 10 7 0 -0.085123 9.145825 15.957054 11 6 0 5.184448 7.418033 1.456080 12 6 0 4.908886 5.969448 2.936390 13 6 0 4.399284 7.547561 4.832455 14 6 0 2.894557 7.320997 5.129491 15 6 0 2.003234 8.103129 4.109751 16 6 0 1.188528 7.401935 3.214831 17 6 0 0.434568 8.117075 2.295685 18 6 0 0.418759 9.513225 2.279187 19 6 0 1.253083 10.205485 3.141727 20 6 0 2.035534 9.495650 4.013516 21 6 0 2.541449 7.843362 6.467347 22 6 0 2.191626 7.121819 7.591971 23 6 0 1.765933 5.502188 9.344346 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318899 11.074009 26 6 0 1.087284 6.426582 12.139275 27 6 0 0.738369 6.892052 13.397495 28 6 0 0.568996 8.267555 13.606992 29 6 0 0.752891 9.169314 12.548698 30 6 0 1.101201 8.693361 11.295443 31 6 0 0.208378 8.751771 14.903176 32 1 0 5.385821 7.880657 0.499119 33 1 0 4.813282 5.058843 3.509639 34 1 0 1.163273 6.319341 3.177515 35 1 0 -0.289947 10.011567 1.617421 36 1 0 2.551163 8.921209 6.593091 37 1 0 1.619594 4.619118 9.951755 38 1 0 1.218487 5.359173 11.999976 39 1 0 0.597996 6.196833 14.217714 40 1 0 0.621714 10.233146 12.713732 41 1 0 1.244626 9.382795 10.471205 42 1 0 4.654367 8.595588 4.973358 43 1 0 4.976525 6.932575 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811406 5.704893 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645721 9 N 2.604125 7.645068 4.748377 4.206355 4.260591 10 N 9.347135 14.624128 11.591813 11.721046 11.640089 11 C 7.244798 5.529117 4.883180 4.602833 5.194133 12 C 5.538197 5.655095 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493179 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068316 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986576 23 C 1.683341 8.408557 6.604443 4.429059 4.369623 24 C 2.562535 8.546226 6.069024 4.898915 4.877800 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677402 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022071 9.446071 8.642535 8.556404 28 C 6.763770 12.233645 9.302719 9.136623 9.067803 29 C 6.318064 11.301194 8.099757 8.410627 8.370157 30 C 5.010538 10.044417 6.896088 7.027390 7.002974 31 C 8.187783 13.542912 10.547897 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620213 6.150619 33 H 4.971041 6.043236 5.590878 2.744236 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986689 35 H 8.069289 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096880 38 H 4.386846 10.877411 8.813486 7.142577 7.049895 39 H 6.740795 12.875177 10.471427 9.423186 9.320724 40 H 7.154150 11.660858 8.233944 9.044429 9.016613 41 H 4.968123 9.379290 5.957598 6.602645 6.610192 42 H 4.912578 6.233854 2.330850 3.303515 4.067924 43 H 3.882245 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364398 13.522723 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654580 12.075059 16 C 4.499628 3.864046 3.573964 5.583785 12.923916 17 C 5.218654 4.490831 4.566162 6.621070 13.709903 18 C 5.917934 4.712110 5.055643 6.865629 13.692076 19 C 5.901178 4.252338 4.626227 6.160211 12.928507 20 C 5.221901 3.514924 3.597799 5.056105 12.135389 21 C 5.776440 4.608963 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773701 24 C 8.859981 8.015755 6.988509 1.337405 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269254 10.485807 9.432601 3.716300 4.831590 27 C 12.589943 11.710407 10.701860 4.858516 3.508415 28 C 13.006010 11.901083 11.008369 5.060241 2.592687 29 C 12.168568 10.899018 10.105386 4.217044 3.509945 30 C 10.799778 9.576697 8.754397 2.832152 4.831430 31 C 14.410317 13.253563 12.391092 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573027 13.986992 34 H 4.316014 4.223671 3.700135 5.788185 13.147781 35 H 6.750834 5.610066 6.065014 7.792656 14.367204 36 H 6.286652 4.767134 4.184325 2.555288 9.730584 37 H 9.153799 8.852146 7.634796 3.342289 7.711081 38 H 11.109320 10.540517 9.402656 4.075719 5.629974 39 H 13.381482 12.611300 11.554988 5.821337 3.491205 40 H 12.672841 11.249690 10.561464 4.855652 3.492996 41 H 10.215224 8.837845 8.121261 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975271 43 H 3.976755 3.231227 2.076993 4.543459 11.802756 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365872 3.996324 3.598175 2.565738 1.398679 17 C 4.873906 5.004231 4.741152 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599202 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622750 23 C 8.808033 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769110 25 C 10.383947 9.015165 6.985196 6.162139 7.046382 26 C 11.484789 9.975304 8.100343 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451391 28 C 13.025695 11.746390 9.601146 8.841506 9.606334 29 C 12.072773 10.950247 8.687156 7.940255 8.597438 30 C 10.729046 9.580810 7.345776 6.566466 7.266099 31 C 14.400157 13.154469 10.974208 10.236581 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510023 3.769639 3.836550 2.794793 2.180940 35 H 6.059823 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451702 9.805104 8.141245 7.339041 8.390517 39 H 13.615659 12.079062 10.215544 9.441066 10.381694 40 H 12.469087 11.495886 9.143136 8.436063 8.970734 41 H 10.032695 9.047164 6.716804 5.958792 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105019 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635037 8.235276 7.801057 6.666196 24 C 6.553110 7.636263 8.005423 7.403248 6.311126 25 C 7.860054 8.854171 9.104447 8.441197 7.427834 26 C 8.978155 10.009000 10.353532 9.760300 8.737638 27 C 10.205356 11.173325 11.427576 10.790021 9.824481 28 C 10.446537 11.313107 11.397080 10.665145 9.782317 29 C 9.509705 10.311781 10.280700 9.477075 8.637187 30 C 8.183624 9.042795 9.079140 8.294134 7.385330 31 C 11.806785 12.625484 12.648683 11.896906 11.066912 32 H 5.022105 5.272424 5.523190 5.428419 5.116993 33 H 4.326180 5.477190 6.377097 6.268835 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301783 8.500318 9.179466 8.815798 7.695209 38 H 9.019565 10.118983 10.601390 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928049 10.632427 10.461320 9.592845 8.845143 41 H 7.522096 8.312484 8.234576 7.375510 6.506921 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654332 5.272038 6.597476 7.208646 8.652890 34 H 3.878789 4.603140 6.249859 6.590046 7.960241 35 H 6.019942 7.085485 9.179679 8.917389 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091711 43 H 2.764671 3.472122 5.189039 5.367201 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493397 13.745700 13.970248 12.973705 11.643842 33 H 9.498652 10.850589 11.413428 10.727877 9.359915 34 H 8.962724 10.244830 10.626509 9.803562 8.458166 35 H 11.200816 12.229430 12.146159 11.013161 9.865955 36 H 6.255099 7.328275 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293313 9.444743 9.557065 8.540284 7.252814 43 H 7.687950 8.939156 9.300266 8.493910 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875787 0.000000 35 H 13.354651 6.164879 7.358867 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832502 37 H 6.602039 10.685243 7.203739 6.999237 10.108708 38 H 4.578058 12.489766 9.224889 8.874728 11.476829 39 H 2.673830 14.627316 11.564019 11.055340 13.195000 40 H 2.675627 13.320199 11.360370 10.322335 11.135904 41 H 4.595037 10.901762 8.938416 7.911339 9.007762 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675093 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550283 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464810 10.376237 8.880163 43 H 3.312646 6.016613 7.648400 9.759178 9.028148 41 42 43 41 H 0.000000 42 H 6.517082 0.000000 43 H 6.661527 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989065799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 1113. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2675 592. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000363 -0.000000034 -0.000000092 2 9 -0.000001380 0.000000833 0.000000604 3 9 0.000000122 -0.000000133 -0.000000105 4 8 -0.000000879 -0.000000065 -0.000000197 5 1 -0.000000930 0.000000178 0.000000027 6 7 -0.000001663 -0.000000573 -0.000000795 7 7 -0.000000930 -0.000000513 -0.000000662 8 7 -0.000000933 -0.000000531 -0.000000657 9 7 0.000000480 -0.000000003 0.000000078 10 7 0.000002590 0.000000220 0.000000617 11 6 -0.000001377 -0.000000529 -0.000000737 12 6 -0.000001371 -0.000000534 -0.000000728 13 6 -0.000000528 -0.000000475 -0.000000523 14 6 -0.000000494 -0.000000127 -0.000000189 15 6 -0.000000534 0.000000162 0.000000085 16 6 -0.000000955 0.000000375 0.000000218 17 6 -0.000000999 0.000000601 0.000000433 18 6 -0.000000640 0.000000621 0.000000507 19 6 -0.000000247 0.000000366 0.000000343 20 6 -0.000000228 0.000000173 0.000000102 21 6 -0.000000045 -0.000000075 -0.000000084 22 6 0.000000056 -0.000000035 -0.000000021 23 6 0.000000075 0.000000016 0.000000005 24 6 0.000000500 0.000000027 0.000000119 25 6 0.000000952 0.000000065 0.000000195 26 6 0.000000988 0.000000067 0.000000205 27 6 0.000001406 0.000000115 0.000000326 28 6 0.000001802 0.000000149 0.000000414 29 6 0.000001769 0.000000135 0.000000413 30 6 0.000001349 0.000000090 0.000000302 31 6 0.000002246 0.000000176 0.000000508 32 1 -0.000001491 -0.000000562 -0.000000778 33 1 -0.000001463 -0.000000526 -0.000000745 34 1 -0.000001231 0.000000388 0.000000197 35 1 -0.000000697 0.000000816 0.000000686 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000004 0.000000019 0.000000017 38 1 0.000000685 0.000000043 0.000000146 39 1 0.000001435 0.000000109 0.000000329 40 1 0.000002075 0.000000160 0.000000474 41 1 0.000001315 0.000000094 0.000000291 42 1 -0.000000217 -0.000000549 -0.000000571 43 1 -0.000000500 -0.000000650 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= -3.64D-11 DEPred=-3.80D-12 R= 9.56D+00 Trust test= 9.56D+00 RLast= 6.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 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 --- 0.00033 0.00309 0.00513 0.00688 0.00841 Eigenvalues --- 0.01123 0.01493 0.01528 0.01691 0.01785 Eigenvalues --- 0.01802 0.01835 0.01915 0.02024 0.02065 Eigenvalues --- 0.02079 0.02105 0.02128 0.02133 0.02172 Eigenvalues --- 0.02178 0.02190 0.02196 0.02204 0.02231 Eigenvalues --- 0.02336 0.02376 0.02430 0.02477 0.02507 Eigenvalues --- 0.02519 0.04027 0.04699 0.04961 0.05388 Eigenvalues --- 0.05560 0.06260 0.06672 0.07072 0.07349 Eigenvalues --- 0.07562 0.08458 0.09360 0.11580 0.12667 Eigenvalues --- 0.14735 0.15673 0.15831 0.15924 0.15955 Eigenvalues --- 0.16001 0.16006 0.16018 0.16037 0.16102 Eigenvalues --- 0.16201 0.16378 0.18718 0.20757 0.22020 Eigenvalues --- 0.22651 0.22854 0.23076 0.23584 0.23775 Eigenvalues --- 0.23929 0.24205 0.24308 0.24769 0.25005 Eigenvalues --- 0.25159 0.25369 0.25548 0.25872 0.26219 Eigenvalues --- 0.27469 0.28414 0.31777 0.33422 0.34292 Eigenvalues --- 0.34372 0.34742 0.34986 0.35244 0.35322 Eigenvalues --- 0.35353 0.35380 0.35449 0.35575 0.35820 Eigenvalues --- 0.35870 0.36055 0.36375 0.36668 0.39809 Eigenvalues --- 0.40144 0.40691 0.41258 0.41798 0.42406 Eigenvalues --- 0.43022 0.43743 0.44869 0.45595 0.45803 Eigenvalues --- 0.46294 0.46547 0.46804 0.47197 0.48688 Eigenvalues --- 0.49342 0.50574 0.51303 0.51662 0.52205 Eigenvalues --- 0.53630 0.53975 0.54218 0.56126 0.57366 Eigenvalues --- 0.59781 0.65792 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.56493797D-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: 1.02058 -0.02058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 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0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 -0.00000 0.00000 0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 -0.00000 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0.00000 0.00000 -3.12979 D41 2.00236 0.00000 -0.00000 0.00000 0.00000 2.00237 D42 -1.08527 0.00000 -0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 -0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 -0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 -0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 -0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 -0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 -0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 -0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 0.00000 0.00000 -3.08473 D80 0.05717 0.00000 0.00000 0.00000 0.00000 0.05717 D81 0.06737 0.00000 0.00000 0.00000 0.00000 0.06737 D82 -3.07391 0.00000 -0.00000 0.00000 0.00000 -3.07390 D83 -3.13888 0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 -0.00000 0.00000 0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 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 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.242254D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190615 5.354107 7.722200 2 9 0 -0.344633 7.429121 1.436370 3 9 0 2.935299 10.161327 4.811830 4 8 0 2.705974 5.928591 5.037250 5 1 0 1.759629 5.737546 4.981071 6 7 0 5.192517 6.072630 1.650330 7 7 0 4.919212 8.139591 2.530209 8 7 0 4.746493 7.191471 3.479067 9 7 0 1.871256 7.726627 8.747201 10 7 0 -0.085135 9.145827 15.957049 11 6 0 5.184444 7.418034 1.456074 12 6 0 4.908886 5.969447 2.936384 13 6 0 4.399290 7.547560 4.832451 14 6 0 2.894564 7.320995 5.129491 15 6 0 2.003238 8.103129 4.109755 16 6 0 1.188526 7.401935 3.214838 17 6 0 0.434562 8.117075 2.295696 18 6 0 0.418755 9.513226 2.279198 19 6 0 1.253083 10.205485 3.141734 20 6 0 2.035538 9.495650 4.013519 21 6 0 2.541458 7.843361 6.467348 22 6 0 2.191633 7.121819 7.591971 23 6 0 1.765935 5.502188 9.344345 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087281 6.426583 12.139273 27 6 0 0.738363 6.892053 13.397493 28 6 0 0.568990 8.267556 13.606989 29 6 0 0.752888 9.169315 12.548695 30 6 0 1.101201 8.693362 11.295441 31 6 0 0.208369 8.751772 14.903172 32 1 0 5.385813 7.880657 0.499113 33 1 0 4.813285 5.058843 3.509633 34 1 0 1.163270 6.319341 3.177522 35 1 0 -0.289956 10.011568 1.617437 36 1 0 2.551174 8.921208 6.593092 37 1 0 1.619593 4.619118 9.951754 38 1 0 1.218484 5.359173 11.999975 39 1 0 0.597988 6.196834 14.217711 40 1 0 0.621710 10.233147 12.713729 41 1 0 1.244629 9.382796 10.471204 42 1 0 4.654373 8.595587 4.973354 43 1 0 4.976532 6.932573 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088358 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455811 4.580467 0.967069 0.000000 6 N 6.811409 5.704899 5.639819 4.204149 4.794876 7 N 6.493145 5.423036 3.637187 4.009015 4.664710 8 N 5.283237 5.490779 3.725148 2.861209 3.645719 9 N 2.604125 7.645058 4.748378 4.206355 4.260591 10 N 9.347134 14.624108 11.591814 11.721046 11.640087 11 C 7.244800 5.529123 4.883176 4.602833 5.194131 12 C 5.538201 5.655100 4.998420 3.044360 3.761960 13 C 4.247367 5.835426 2.995909 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543345 3.621294 2.365973 2.466312 2.532690 16 C 5.051147 2.348247 3.635360 2.791876 2.493176 17 C 6.337560 1.348654 4.094335 4.179102 3.824815 18 C 7.075594 2.374155 3.628671 5.068316 4.832579 19 C 6.737618 3.628934 2.370869 4.898539 4.858212 20 C 5.561541 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814796 2.875555 2.395535 2.693461 22 C 1.772502 6.664721 4.185789 2.866172 2.986576 23 C 1.683341 8.408545 6.604444 4.429059 4.369621 24 C 2.562535 8.546214 6.069025 4.898914 4.877799 25 C 3.992492 9.772807 7.075509 6.358728 6.313709 26 C 4.677402 10.844703 8.429407 7.301157 7.222650 27 C 6.056671 12.022054 9.446072 8.642535 8.556402 28 C 6.763770 12.233627 9.302720 9.136623 9.067801 29 C 6.318064 11.301177 8.099758 8.410627 8.370155 30 C 5.010538 10.044402 6.896089 7.027390 7.002973 31 C 8.187783 13.542893 10.547898 10.561477 10.485230 32 H 8.292511 5.824118 5.459488 5.620213 6.150617 33 H 4.971046 6.043240 5.590876 2.744237 3.456961 34 H 4.758278 2.556754 4.535626 2.447694 1.986685 35 H 8.069282 2.589365 4.541899 6.110762 5.812237 36 H 3.758869 6.099492 2.204164 3.376443 3.655251 37 H 2.416027 9.179654 7.672416 5.200701 5.096879 38 H 4.386846 10.877397 8.813487 7.142577 7.049894 39 H 6.740795 12.875160 10.471429 9.423185 9.320722 40 H 7.154149 11.660841 8.233945 9.044429 9.016611 41 H 4.968123 9.379276 5.957599 6.602644 6.610191 42 H 4.912581 6.233856 2.330848 3.303515 4.067923 43 H 3.882251 6.730116 3.886248 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025497 0.000000 10 N 15.555718 14.364402 13.522728 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525205 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100463 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958773 4.654576 12.075053 16 C 4.499631 3.864049 3.573967 5.583778 12.923905 17 C 5.218657 4.490834 4.566164 6.621061 13.709887 18 C 5.917937 4.712112 5.055645 6.865621 13.692060 19 C 5.901179 4.252339 4.626228 6.160205 12.928495 20 C 5.221900 3.514923 3.597799 5.056102 12.135383 21 C 5.776440 4.608962 3.770539 2.379186 9.932263 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792562 2.305603 7.773701 24 C 8.859984 8.015757 6.988513 1.337405 6.858202 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269258 10.485810 9.432606 3.716300 4.831590 27 C 12.589947 11.710411 10.701865 4.858516 3.508415 28 C 13.006014 11.901087 11.008373 5.060241 2.592687 29 C 12.168571 10.899021 10.105390 4.217044 3.509945 30 C 10.799781 9.576699 8.754400 2.832153 4.831430 31 C 14.410321 13.253567 12.391097 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573030 13.986998 34 H 4.316018 4.223675 3.700139 5.788179 13.147769 35 H 6.750838 5.610070 6.065017 7.792646 14.367183 36 H 6.286652 4.767132 4.184324 2.555288 9.730584 37 H 9.153804 8.852150 7.634800 3.342289 7.711081 38 H 11.109325 10.540521 9.402660 4.075719 5.629974 39 H 13.381487 12.611304 11.554993 5.821337 3.491205 40 H 12.672844 11.249693 10.561468 4.855652 3.492996 41 H 10.215226 8.837846 8.121264 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768936 11.975277 43 H 3.976755 3.231227 2.076993 4.543465 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365875 3.996328 3.598177 2.565738 1.398679 17 C 4.873910 5.004235 4.741154 3.836111 2.398280 18 C 5.270593 5.757737 5.121289 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557699 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432160 22 C 6.833293 5.512342 3.559488 2.568578 3.622747 23 C 8.808035 7.152513 5.610285 4.727247 5.849969 24 C 9.018858 7.590069 5.664525 4.791295 5.769105 25 C 10.383950 9.015169 6.985201 6.162139 7.046377 26 C 11.484792 9.975309 8.100348 7.294058 8.253662 27 C 12.753108 11.299524 9.337666 8.555293 9.451385 28 C 13.025699 11.746395 9.601151 8.841506 9.606329 29 C 12.072776 10.950251 8.687160 7.940255 8.597432 30 C 10.729048 9.580814 7.345780 6.566466 7.266094 31 C 14.400160 13.154474 10.974213 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510027 3.769644 3.836552 2.794794 2.180940 35 H 6.059827 6.716124 6.196505 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865001 6.519950 5.672734 6.812816 38 H 11.451706 9.805109 8.141250 7.339042 8.390512 39 H 13.615663 12.079068 10.215550 9.441067 10.381689 40 H 12.469089 11.495890 9.143141 8.436063 8.970728 41 H 10.032696 9.047167 6.716808 5.958792 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983464 4.277761 3.001214 22 C 4.499331 5.668189 6.089949 5.494950 4.297064 23 C 6.443081 7.635028 8.235267 7.801051 6.666193 24 C 6.553102 7.636253 8.005413 7.403241 6.311123 25 C 7.860045 8.854159 9.104435 8.441189 7.427829 26 C 8.978145 10.008987 10.353520 9.760291 8.737633 27 C 10.205345 11.173311 11.427562 10.790011 9.824476 28 C 10.446526 11.313093 11.397066 10.665135 9.782312 29 C 9.509695 10.311767 10.280685 9.477065 8.637182 30 C 8.183614 9.042783 9.079127 8.294125 7.385325 31 C 11.806774 12.625468 12.648667 11.896895 11.066907 32 H 5.022107 5.272427 5.523193 5.428419 5.116991 33 H 4.326183 5.477193 6.377099 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857395 4.848441 3.904648 2.692593 37 H 7.301775 8.500307 9.179456 8.815791 7.695206 38 H 9.019556 10.118972 10.601378 10.097344 9.031139 39 H 11.084413 12.076775 12.391879 11.797274 10.820086 40 H 9.928039 10.632413 10.461305 9.592835 8.845137 41 H 7.522087 8.312472 8.234563 7.375500 6.506916 42 H 4.065622 5.020521 5.103039 4.185138 2.930818 43 H 4.462656 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361004 33 H 4.654333 5.272041 6.597482 7.208650 8.652895 34 H 3.878787 4.603136 6.249852 6.590038 7.960232 35 H 6.019939 7.085478 9.179668 8.917377 9.955653 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074394 2.669587 2.150292 42 H 2.694860 3.885131 6.084222 5.896033 7.091716 43 H 2.764672 3.472126 5.189047 5.367209 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745703 13.970250 12.973707 11.643843 33 H 9.498658 10.850595 11.413434 10.727882 9.359920 34 H 8.962714 10.244820 10.626499 9.803553 8.458157 35 H 11.200801 12.229413 12.146141 11.013144 9.865939 36 H 6.255099 7.328276 7.317859 6.226122 4.926096 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444749 9.557071 8.540289 7.252818 43 H 7.687958 8.939165 9.300275 8.493918 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831824 4.165772 0.000000 34 H 12.013301 5.238459 3.875792 0.000000 35 H 13.354631 6.164883 7.358870 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512439 5.832499 37 H 6.602039 10.685246 7.203745 6.999228 10.108696 38 H 4.578058 12.489769 9.224895 8.874719 11.476814 39 H 2.673830 14.627319 11.564025 11.055330 13.194982 40 H 2.675628 13.320200 11.360374 10.322325 11.135885 41 H 4.595037 10.901763 8.938420 7.911331 9.007746 42 H 10.880838 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758117 4.520728 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550283 6.335740 4.961976 4.307476 0.000000 41 H 4.118237 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057383 8.464816 10.376243 8.880168 43 H 3.312646 6.016621 7.648408 9.759187 9.028156 41 42 43 41 H 0.000000 42 H 6.517086 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149015 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990393904 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2157 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2844 1373. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000336 -0.000000059 -0.000000184 2 9 -0.000001361 0.000000858 0.000000619 3 9 0.000000068 -0.000000180 -0.000000136 4 8 -0.000000815 -0.000000055 -0.000000211 5 1 -0.000000973 0.000000178 0.000000043 6 7 -0.000001646 -0.000000570 -0.000000810 7 7 -0.000000947 -0.000000549 -0.000000623 8 7 -0.000000922 -0.000000514 -0.000000661 9 7 0.000000465 0.000000162 0.000000139 10 7 0.000002593 0.000000225 0.000000633 11 6 -0.000001367 -0.000000527 -0.000000752 12 6 -0.000001400 -0.000000498 -0.000000698 13 6 -0.000000499 -0.000000502 -0.000000599 14 6 -0.000000474 -0.000000153 -0.000000303 15 6 -0.000000621 0.000000327 0.000000000 16 6 -0.000000964 0.000000327 0.000000227 17 6 -0.000000972 0.000000698 0.000000430 18 6 -0.000000493 0.000000939 0.000000649 19 6 -0.000000262 -0.000000430 0.000000350 20 6 -0.000000312 0.000000516 0.000000011 21 6 0.000000000 -0.000000016 -0.000000191 22 6 0.000000025 -0.000000159 0.000000005 23 6 0.000000045 -0.000000006 0.000000121 24 6 0.000000480 -0.000000086 0.000000184 25 6 0.000000945 0.000000084 0.000000199 26 6 0.000000977 0.000000058 0.000000251 27 6 0.000001397 0.000000177 0.000000342 28 6 0.000001796 0.000000161 0.000000458 29 6 0.000001760 0.000000096 0.000000460 30 6 0.000001336 0.000000117 0.000000315 31 6 0.000002272 0.000000138 0.000000401 32 1 -0.000001484 -0.000000562 -0.000000778 33 1 -0.000001461 -0.000000539 -0.000000744 34 1 -0.000001223 0.000000388 0.000000194 35 1 -0.000000678 0.000000780 0.000000693 36 1 0.000000249 -0.000000010 -0.000000030 37 1 0.000000002 -0.000000012 0.000000041 38 1 0.000000692 0.000000025 0.000000137 39 1 0.000001442 0.000000111 0.000000317 40 1 0.000002080 0.000000157 0.000000468 41 1 0.000001320 0.000000099 0.000000277 42 1 -0.000000230 -0.000000531 -0.000000556 43 1 -0.000000506 -0.000000662 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000061 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -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 0.00310 0.00510 0.00551 0.00832 Eigenvalues --- 0.01107 0.01493 0.01517 0.01694 0.01795 Eigenvalues --- 0.01814 0.01845 0.01945 0.02023 0.02065 Eigenvalues --- 0.02077 0.02122 0.02130 0.02134 0.02172 Eigenvalues --- 0.02181 0.02190 0.02198 0.02205 0.02229 Eigenvalues --- 0.02335 0.02369 0.02429 0.02477 0.02508 Eigenvalues --- 0.02533 0.04036 0.04714 0.04954 0.05439 Eigenvalues --- 0.05567 0.06273 0.06662 0.07104 0.07319 Eigenvalues --- 0.07546 0.08459 0.09336 0.11284 0.12739 Eigenvalues --- 0.14852 0.15711 0.15780 0.15903 0.15966 Eigenvalues --- 0.16002 0.16007 0.16013 0.16036 0.16095 Eigenvalues --- 0.16201 0.16320 0.18676 0.21037 0.22026 Eigenvalues --- 0.22658 0.22864 0.23072 0.23639 0.23785 Eigenvalues --- 0.23888 0.24187 0.24268 0.24791 0.25041 Eigenvalues --- 0.25155 0.25374 0.25556 0.25876 0.26250 Eigenvalues --- 0.27473 0.28412 0.31675 0.33234 0.34252 Eigenvalues --- 0.34374 0.34718 0.34987 0.35242 0.35324 Eigenvalues --- 0.35357 0.35392 0.35449 0.35576 0.35818 Eigenvalues --- 0.35875 0.36037 0.36456 0.36746 0.39806 Eigenvalues --- 0.40464 0.40808 0.41288 0.41822 0.42409 Eigenvalues --- 0.43072 0.43664 0.45035 0.45625 0.45771 Eigenvalues --- 0.46560 0.46573 0.46809 0.47159 0.48665 Eigenvalues --- 0.49243 0.50583 0.51516 0.51778 0.52215 Eigenvalues --- 0.53441 0.54014 0.54245 0.56042 0.57250 Eigenvalues --- 0.59757 0.65580 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.99862068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.82946061D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88463 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88437 -0.00000 0.00000 -0.00001 -0.00001 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00001 -0.00001 -0.78194 D7 1.29795 0.00000 0.00000 -0.00001 -0.00001 1.29794 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00000 -0.00000 -0.04216 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00001 -0.00001 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11155 D46 -3.02601 -0.00000 0.00000 0.00001 0.00001 -3.02600 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93250 D48 1.21312 0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00001 0.00001 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08473 0.00000 0.00000 0.00004 0.00004 -3.08469 D80 0.05717 0.00000 0.00000 0.00004 0.00004 0.05721 D81 0.06737 0.00000 0.00000 0.00004 0.00004 0.06741 D82 -3.07390 -0.00000 0.00000 0.00004 0.00004 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.237567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190590 5.354109 7.722196 2 9 0 -0.344601 7.429139 1.436321 3 9 0 2.935287 10.161332 4.811835 4 8 0 2.705944 5.928595 5.037245 5 1 0 1.759599 5.737555 4.981067 6 7 0 5.192524 6.072617 1.650352 7 7 0 4.919221 8.139581 2.530225 8 7 0 4.746486 7.191463 3.479083 9 7 0 1.871236 7.726628 8.747200 10 7 0 -0.085096 9.145818 15.957067 11 6 0 5.184460 7.418020 1.456095 12 6 0 4.908878 5.969437 2.936403 13 6 0 4.399271 7.547555 4.832463 14 6 0 2.894541 7.320999 5.129489 15 6 0 2.003230 8.103137 4.109742 16 6 0 1.188531 7.401946 3.214813 17 6 0 0.434583 8.117090 2.295659 18 6 0 0.418781 9.513240 2.279161 19 6 0 1.253098 10.205494 3.141712 20 6 0 2.035537 9.495657 4.013509 21 6 0 2.541429 7.843364 6.467345 22 6 0 2.191607 7.121821 7.591969 23 6 0 1.765920 5.502188 9.344345 24 6 0 1.638463 6.848871 9.729041 25 6 0 1.271395 7.318899 11.074012 26 6 0 1.087334 6.426584 12.139288 27 6 0 0.738427 6.892052 13.397512 28 6 0 0.569009 8.267550 13.607000 29 6 0 0.752853 9.169308 12.548695 30 6 0 1.101156 8.693356 11.295437 31 6 0 0.208399 8.751765 14.903186 32 1 0 5.385843 7.880642 0.499135 33 1 0 4.813266 5.058834 3.509652 34 1 0 1.163273 6.319353 3.177496 35 1 0 -0.289915 10.011586 1.617388 36 1 0 2.551144 8.921211 6.593089 37 1 0 1.619579 4.619119 9.951754 38 1 0 1.218576 5.359178 11.999996 39 1 0 0.598095 6.196835 14.217739 40 1 0 0.621640 10.233136 12.713723 41 1 0 1.244542 9.382789 10.471191 42 1 0 4.654358 8.595581 4.973367 43 1 0 4.976504 6.932567 5.527000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088383 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952182 4.244934 0.000000 5 H 2.801174 4.455820 4.580468 0.967069 0.000000 6 N 6.811399 5.704885 5.639830 4.204148 4.794883 7 N 6.493138 5.423023 3.637199 4.009015 4.664715 8 N 5.283226 5.490768 3.725157 2.861208 3.645723 9 N 2.604125 7.645089 4.748377 4.206356 4.260591 10 N 9.347134 14.624172 11.591815 11.721047 11.640092 11 C 7.244792 5.529108 4.883189 4.602832 5.194138 12 C 5.538188 5.655088 4.998428 3.044359 3.761965 13 C 4.247356 5.835420 2.995915 2.351664 3.204068 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543355 3.621294 2.365973 2.466313 2.532694 16 C 5.051165 2.348247 3.635360 2.791875 2.493185 17 C 6.337581 1.348654 4.094335 4.179101 3.824823 18 C 7.075614 2.374155 3.628672 5.068315 4.832586 19 C 6.737630 3.628932 2.370869 4.898537 4.858214 20 C 5.561549 4.071542 1.374771 3.771129 3.890456 21 C 2.809650 5.814805 2.875554 2.395535 2.693458 22 C 1.772503 6.664742 4.185789 2.866172 2.986575 23 C 1.683341 8.408583 6.604444 4.429060 4.369626 24 C 2.562535 8.546254 6.069025 4.898915 4.877802 25 C 3.992492 9.772854 7.075509 6.358729 6.313713 26 C 4.677401 10.844771 8.429404 7.301158 7.222661 27 C 6.056670 12.022125 9.446070 8.642536 8.556413 28 C 6.763770 12.233685 9.302720 9.136624 9.067806 29 C 6.318063 11.301215 8.099762 8.410628 8.370153 30 C 5.010538 10.044433 6.896092 7.027390 7.002969 31 C 8.187782 13.542954 10.547899 10.561478 10.485234 32 H 8.292504 5.824102 5.459501 5.620212 6.150625 33 H 4.971030 6.043231 5.590883 2.744236 3.456965 34 H 4.758295 2.556755 4.535625 2.447691 1.986696 35 H 8.069305 2.589365 4.541898 6.110762 5.812245 36 H 3.758870 6.099499 2.204162 3.376443 3.655247 37 H 2.416028 9.179695 7.672416 5.200703 5.096884 38 H 4.386845 10.877476 8.813481 7.142577 7.049911 39 H 6.740794 12.875243 10.471425 9.423187 9.320737 40 H 7.154149 11.660867 8.233951 9.044429 9.016605 41 H 4.968123 9.379286 5.957606 6.602645 6.610180 42 H 4.912571 6.233849 2.330853 3.303515 4.067924 43 H 3.882232 6.730111 3.886252 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008243 6.936247 6.025489 0.000000 10 N 15.555704 14.364393 13.522713 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525196 12 C 1.320996 2.207852 1.346929 6.788251 14.302687 13 C 3.595903 2.433339 1.441873 4.663496 12.100447 14 C 4.352422 3.394934 2.484013 3.781471 11.377374 15 C 4.510344 3.316505 2.958772 4.654589 12.075073 16 C 4.499624 3.864041 3.573960 5.583800 12.923941 17 C 5.218648 4.490825 4.566157 6.621089 13.709939 18 C 5.917931 4.712105 5.055640 6.865649 13.692114 19 C 5.901177 4.252336 4.626225 6.160225 12.928535 20 C 5.221904 3.514927 3.597801 5.056114 12.135404 21 C 5.776440 4.608964 3.770538 2.379186 9.932263 22 C 6.738630 5.839260 4.842322 1.342755 8.902517 23 C 8.441832 7.958101 6.792548 2.305603 7.773699 24 C 8.859973 8.015750 6.988501 1.337405 6.858202 25 C 10.282696 9.326116 8.353170 2.437233 5.387201 26 C 11.269235 10.485791 9.432581 3.716299 4.831590 27 C 12.589925 11.710392 10.701842 4.858515 3.508415 28 C 13.006000 11.901078 11.008359 5.060241 2.592687 29 C 12.168568 10.899023 10.105387 4.217045 3.509944 30 C 10.799779 9.576702 8.754399 2.832154 4.831429 31 C 14.410307 13.253557 12.391082 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446261 33 H 2.151416 3.234425 2.133893 6.573019 13.986977 34 H 4.316006 4.223664 3.700128 5.788199 13.147805 35 H 6.750829 5.610060 6.065010 7.792679 14.367251 36 H 6.286655 4.767137 4.184327 2.555288 9.730585 37 H 9.153789 8.852139 7.634786 3.342289 7.711077 38 H 11.109293 10.540492 9.402626 4.075717 5.629975 39 H 13.381458 12.611279 11.554963 5.821336 3.491205 40 H 12.672848 11.249702 10.561472 4.855654 3.492996 41 H 10.215234 8.837860 8.121274 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768927 11.975260 43 H 3.976755 3.231226 2.076993 4.543447 11.802736 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563592 1.563988 0.000000 16 C 4.365868 3.996321 3.598173 2.565737 1.398679 17 C 4.873900 5.004226 4.741149 3.836111 2.398280 18 C 5.270586 5.757732 5.121286 4.365739 2.801767 19 C 5.105577 5.599201 4.452154 3.868579 2.433040 20 C 4.557704 4.674449 3.170651 2.590838 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432165 22 C 6.833290 5.512335 3.559481 2.568578 3.622757 23 C 8.808026 7.152497 5.610271 4.727247 5.849984 24 C 9.018850 7.590055 5.664512 4.791295 5.769120 25 C 10.383941 9.015154 6.985186 6.162139 7.046394 26 C 11.484773 9.975283 8.100321 7.294057 8.253684 27 C 12.753090 11.299499 9.337640 8.555292 9.451408 28 C 13.025690 11.746379 9.601135 8.841507 9.606348 29 C 12.072777 10.950245 8.687156 7.940258 8.597447 30 C 10.729050 9.580810 7.345778 6.566469 7.266107 31 C 14.400151 13.154457 10.974197 10.236582 10.960866 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510015 3.769632 3.836545 2.794792 2.180939 35 H 6.059817 6.716117 6.196501 5.451136 3.887484 36 H 5.965119 5.257683 2.898674 2.195616 2.671417 37 H 9.629042 7.864985 6.519936 5.672734 6.812831 38 H 11.451678 9.805073 8.141213 7.339037 8.390536 39 H 13.615638 12.079035 10.215517 9.441064 10.381714 40 H 12.469098 11.495891 9.143145 8.436067 8.970739 41 H 10.032708 9.047174 6.716819 5.958797 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764667 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805243 2.397332 1.385386 0.000000 20 C 2.395613 2.722960 2.371112 1.369711 0.000000 21 C 3.550232 4.681526 4.983473 4.277766 3.001218 22 C 4.499347 5.668209 6.089969 5.494963 4.297072 23 C 6.443106 7.635060 8.235298 7.801072 6.666205 24 C 6.553129 7.636286 8.005447 7.403264 6.311136 25 C 7.860075 8.854199 9.104476 8.441217 7.427845 26 C 8.978187 10.009043 10.353575 9.760329 8.737653 27 C 10.205388 11.173369 11.427621 10.790052 9.824498 28 C 10.446561 11.313140 11.397115 10.665170 9.782332 29 C 9.509718 10.311800 10.280721 9.477092 8.637197 30 C 8.183634 9.042810 9.079156 8.294147 7.385339 31 C 11.806809 12.625519 12.648720 11.896933 11.066927 32 H 5.022100 5.272417 5.523185 5.428418 5.116997 33 H 4.326177 5.477187 6.377095 6.268834 5.258807 34 H 1.083531 2.130841 3.400322 3.887343 3.398334 35 H 3.398204 2.138707 1.090203 2.177626 3.378655 36 H 3.946851 4.857402 4.848448 3.904653 2.692596 37 H 7.301801 8.500341 9.179489 8.815813 7.695219 38 H 9.019604 10.119036 10.601440 10.097384 9.031161 39 H 11.084462 12.076842 12.391946 11.797320 10.820110 40 H 9.928056 10.632436 10.461332 9.592857 8.845151 41 H 7.522094 8.312482 8.234577 7.375513 6.506925 42 H 4.065616 5.020515 5.103034 4.185134 2.930817 43 H 4.462652 5.698570 6.162886 5.501400 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789413 2.423890 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223782 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748789 6.624677 5.695425 4.224410 32 H 6.611475 7.815833 9.848788 10.014917 11.360997 33 H 4.654331 5.272032 6.597463 7.208634 8.652877 34 H 3.878792 4.603151 6.249877 6.590063 7.960260 35 H 6.019949 7.085500 9.179705 8.917417 9.955702 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835977 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168119 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919793 4.625527 3.406408 41 H 4.481354 3.781379 4.074393 2.669588 2.150292 42 H 2.694859 3.885124 6.084209 5.896020 7.091701 43 H 2.764668 3.472112 5.189022 5.367184 6.681798 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745687 13.970244 12.973710 11.643848 33 H 9.498628 10.850566 11.413414 10.727873 9.359913 34 H 8.962756 10.244862 10.626532 9.803574 8.458175 35 H 11.200869 12.229485 12.146202 11.013187 9.865974 36 H 6.255096 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220889 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293289 9.444721 9.557055 8.540287 7.252818 43 H 7.687914 8.939121 9.300247 8.493906 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331063 0.000000 33 H 12.831803 4.165772 0.000000 34 H 12.013335 5.238448 3.875781 0.000000 35 H 13.354696 6.164872 7.358864 4.263600 0.000000 36 H 8.635675 6.801072 5.435323 4.512442 5.832508 37 H 6.602036 10.685236 7.203725 6.999255 10.108735 38 H 4.578058 12.489744 9.224855 8.874768 11.476891 39 H 2.673830 14.627298 11.563989 11.055379 13.195065 40 H 2.675627 13.320211 11.360372 10.322339 11.135918 41 H 4.595037 10.901776 8.938423 7.911336 9.007762 42 H 10.880821 4.589658 3.830965 4.538066 6.141132 43 H 10.675073 5.132819 2.758118 4.520722 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214450 0.000000 39 H 8.328980 4.661679 2.450520 0.000000 40 H 6.550289 6.335735 4.961976 4.307476 0.000000 41 H 4.118244 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057370 8.464775 10.376207 8.880175 43 H 3.312646 6.016596 7.648350 9.759135 9.028155 41 42 43 41 H 0.000000 42 H 6.517102 0.000000 43 H 6.661543 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149023 0.0583592 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5985054526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000043 0.000024 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2904 229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000400 0.000000017 0.000000032 2 9 -0.000001380 0.000000809 0.000000583 3 9 0.000000275 -0.000000023 0.000000025 4 8 -0.000000957 -0.000000055 -0.000000159 5 1 -0.000000889 0.000000166 0.000000007 6 7 -0.000001672 -0.000000534 -0.000000859 7 7 -0.000000915 -0.000000508 -0.000000684 8 7 -0.000000953 -0.000000525 -0.000000684 9 7 0.000000505 -0.000000112 -0.000000066 10 7 0.000002601 0.000000204 0.000000583 11 6 -0.000001375 -0.000000558 -0.000000716 12 6 -0.000001344 -0.000000528 -0.000000698 13 6 -0.000000591 -0.000000490 -0.000000442 14 6 -0.000000543 -0.000000007 -0.000000198 15 6 -0.000000436 -0.000000201 0.000000210 16 6 -0.000000902 0.000000490 0.000000216 17 6 -0.000000998 0.000000555 0.000000469 18 6 -0.000000753 0.000000353 0.000000391 19 6 -0.000000291 0.000001048 0.000000287 20 6 -0.000000265 -0.000000151 0.000000078 21 6 -0.000000078 -0.000000149 0.000000007 22 6 0.000000077 0.000000059 0.000000000 23 6 0.000000144 0.000000005 -0.000000167 24 6 0.000000516 0.000000091 0.000000101 25 6 0.000000944 0.000000087 0.000000205 26 6 0.000000994 0.000000054 0.000000169 27 6 0.000001401 0.000000074 0.000000337 28 6 0.000001817 0.000000081 0.000000373 29 6 0.000001780 0.000000195 0.000000374 30 6 0.000001376 0.000000055 0.000000253 31 6 0.000002201 0.000000236 0.000000653 32 1 -0.000001500 -0.000000567 -0.000000771 33 1 -0.000001469 -0.000000529 -0.000000730 34 1 -0.000001251 0.000000412 0.000000216 35 1 -0.000000714 0.000000828 0.000000693 36 1 0.000000249 -0.000000142 -0.000000053 37 1 -0.000000026 0.000000041 -0.000000007 38 1 0.000000671 0.000000054 0.000000156 39 1 0.000001426 0.000000110 0.000000330 40 1 0.000002082 0.000000170 0.000000484 41 1 0.000001316 0.000000089 0.000000314 42 1 -0.000000190 -0.000000565 -0.000000584 43 1 -0.000000482 -0.000000639 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000060 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= -4.05D-11 DEPred=-5.24D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -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 --- 0.00037 0.00332 0.00513 0.00627 0.00833 Eigenvalues --- 0.01139 0.01492 0.01528 0.01694 0.01795 Eigenvalues --- 0.01819 0.01851 0.01934 0.02036 0.02065 Eigenvalues --- 0.02081 0.02121 0.02130 0.02134 0.02172 Eigenvalues --- 0.02180 0.02191 0.02197 0.02205 0.02233 Eigenvalues --- 0.02343 0.02376 0.02427 0.02479 0.02508 Eigenvalues --- 0.02532 0.04037 0.04713 0.04967 0.05403 Eigenvalues --- 0.05568 0.06253 0.06665 0.07178 0.07334 Eigenvalues --- 0.07550 0.08459 0.09363 0.11354 0.12750 Eigenvalues --- 0.14872 0.15648 0.15817 0.15911 0.15964 Eigenvalues --- 0.16002 0.16007 0.16011 0.16035 0.16096 Eigenvalues --- 0.16200 0.16369 0.18681 0.21025 0.22026 Eigenvalues --- 0.22657 0.22849 0.23066 0.23653 0.23775 Eigenvalues --- 0.23917 0.24190 0.24273 0.24771 0.25025 Eigenvalues --- 0.25153 0.25380 0.25554 0.25879 0.26272 Eigenvalues --- 0.27478 0.28398 0.31696 0.33092 0.34321 Eigenvalues --- 0.34361 0.34726 0.34988 0.35244 0.35324 Eigenvalues --- 0.35356 0.35390 0.35449 0.35577 0.35819 Eigenvalues --- 0.35866 0.36021 0.36380 0.36685 0.39787 Eigenvalues --- 0.40538 0.40590 0.41229 0.41782 0.42413 Eigenvalues --- 0.43133 0.43673 0.44913 0.45597 0.45752 Eigenvalues --- 0.46513 0.46571 0.46814 0.47172 0.48664 Eigenvalues --- 0.49298 0.50451 0.51395 0.51623 0.52184 Eigenvalues --- 0.53600 0.54046 0.54282 0.56128 0.57246 Eigenvalues --- 0.59707 0.65264 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.41860121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.71851093D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88463 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93200 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 -0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07377 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 -0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00001 0.00001 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 0.00000 0.00000 0.00001 0.00001 -2.88437 D6 -0.78194 0.00000 0.00000 0.00001 0.00001 -0.78193 D7 1.29794 -0.00000 0.00000 0.00001 0.00001 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78164 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41187 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07972 -0.00000 0.00000 -0.00001 -0.00001 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00885 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02490 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04216 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00001 0.00001 2.00237 D42 -1.08528 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00001 0.00001 -2.18295 D44 1.01260 0.00000 0.00000 0.00001 0.00001 1.01260 D45 0.11155 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0.00000 -0.00000 -0.00000 -3.10965 D64 0.08332 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00001 0.00001 0.07766 D72 -3.12267 0.00000 0.00000 0.00001 0.00001 -3.12265 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 0.00000 0.00000 0.00001 0.00001 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00097 D79 -3.08469 -0.00000 0.00000 -0.00010 -0.00010 -3.08479 D80 0.05721 -0.00000 0.00000 -0.00009 -0.00009 0.05712 D81 0.06741 -0.00000 0.00000 -0.00010 -0.00010 0.06731 D82 -3.07387 -0.00000 0.00000 -0.00010 -0.00010 -3.07396 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13433 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 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13603 D94 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -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 0.000415 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.186461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190636 5.354106 7.722205 2 9 0 -0.344635 7.429093 1.436376 3 9 0 2.935281 10.161327 4.811829 4 8 0 2.705986 5.928590 5.037253 5 1 0 1.759643 5.737538 4.981078 6 7 0 5.192518 6.072649 1.650324 7 7 0 4.919206 8.139608 2.530206 8 7 0 4.746493 7.191485 3.479064 9 7 0 1.871259 7.726625 8.747202 10 7 0 -0.085142 9.145834 15.957045 11 6 0 5.184438 7.418053 1.456070 12 6 0 4.908892 5.969463 2.936379 13 6 0 4.399291 7.547570 4.832449 14 6 0 2.894567 7.320995 5.129492 15 6 0 2.003234 8.103121 4.109756 16 6 0 1.188526 7.401920 3.214842 17 6 0 0.434557 8.117054 2.295699 18 6 0 0.418741 9.513204 2.279198 19 6 0 1.253065 10.205470 3.141732 20 6 0 2.035525 9.495642 4.013519 21 6 0 2.541460 7.843360 6.467349 22 6 0 2.191641 7.121817 7.591974 23 6 0 1.765952 5.502186 9.344350 24 6 0 1.638482 6.848869 9.729042 25 6 0 1.271399 7.318899 11.074009 26 6 0 1.087220 6.426579 12.139261 27 6 0 0.738300 6.892051 13.397479 28 6 0 0.568988 8.267559 13.606987 29 6 0 0.752948 9.169322 12.548707 30 6 0 1.101262 8.693366 11.295454 31 6 0 0.208363 8.751777 14.903169 32 1 0 5.385803 7.880679 0.499109 33 1 0 4.813296 5.058857 3.509626 34 1 0 1.163278 6.319327 3.177529 35 1 0 -0.289972 10.011541 1.617435 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619621 4.619115 9.951760 38 1 0 1.218372 5.359164 11.999953 39 1 0 0.597876 6.196829 14.217686 40 1 0 0.621817 10.233158 12.713750 41 1 0 1.244738 9.382803 10.471228 42 1 0 4.654367 8.595599 4.973352 43 1 0 4.976539 6.932587 5.526978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088358 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455811 4.580468 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794878 7 N 6.493148 5.423036 3.637184 4.009018 4.664713 8 N 5.283239 5.490776 3.725146 2.861211 3.645721 9 N 2.604125 7.645056 4.748377 4.206355 4.260589 10 N 9.347136 14.624102 11.591809 11.721046 11.640085 11 C 7.244803 5.529119 4.883173 4.602835 5.194134 12 C 5.538205 5.655092 4.998418 3.044361 3.761961 13 C 4.247368 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543346 3.621293 2.365973 2.466313 2.532691 16 C 5.051147 2.348247 3.635360 2.791875 2.493177 17 C 6.337561 1.348654 4.094335 4.179101 3.824815 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628933 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875555 2.395535 2.693461 22 C 1.772502 6.664721 4.185789 2.866172 2.986575 23 C 1.683341 8.408543 6.604444 4.429059 4.369620 24 C 2.562535 8.546211 6.069025 4.898915 4.877797 25 C 3.992493 9.772803 7.075508 6.358728 6.313707 26 C 4.677403 10.844675 8.429409 7.301158 7.222639 27 C 6.056673 12.022027 9.446073 8.642536 8.556392 28 C 6.763772 12.233622 9.302716 9.136623 9.067799 29 C 6.318065 11.301194 8.099750 8.410627 8.370161 30 C 5.010539 10.044422 6.896081 7.027390 7.002980 31 C 8.187784 13.542887 10.547893 10.561477 10.485228 32 H 8.292514 5.824115 5.459484 5.620215 6.150620 33 H 4.971050 6.043231 5.590875 2.744237 3.456960 34 H 4.758277 2.556755 4.535626 2.447693 1.986686 35 H 8.069284 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376442 3.655251 37 H 2.416026 9.179653 7.672416 5.200701 5.096877 38 H 4.386849 10.877350 8.813494 7.142579 7.049876 39 H 6.740797 12.875119 10.471431 9.423186 9.320707 40 H 7.154150 11.660874 8.233933 9.044428 9.016622 41 H 4.968123 9.379319 5.957586 6.602644 6.610207 42 H 4.912580 6.233856 2.330848 3.303515 4.067923 43 H 3.882253 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008251 6.936250 6.025498 0.000000 10 N 15.555720 14.364400 13.522729 7.604176 0.000000 11 C 1.359379 1.320893 2.082218 8.014548 15.525205 12 C 1.320996 2.207852 1.346929 6.788261 14.302708 13 C 3.595904 2.433339 1.441873 4.663507 12.100464 14 C 4.352420 3.394934 2.484012 3.781470 11.377372 15 C 4.510339 3.316505 2.958771 4.654575 12.075049 16 C 4.499625 3.864050 3.573965 5.583777 12.923900 17 C 5.218649 4.490833 4.566161 6.621061 13.709882 18 C 5.917926 4.712108 5.055640 6.865621 13.692055 19 C 5.901169 4.252333 4.626223 6.160205 12.928490 20 C 5.221894 3.514920 3.597796 5.056102 12.135379 21 C 5.776440 4.608962 3.770539 2.379186 9.932261 22 C 6.738637 5.839263 4.842329 1.342754 8.902517 23 C 8.441849 7.958113 6.792565 2.305603 7.773703 24 C 8.859988 8.015759 6.988516 1.337405 6.858203 25 C 10.282712 9.326126 8.353185 2.437233 5.387201 26 C 11.269274 10.485824 9.432623 3.716302 4.831590 27 C 12.589962 11.710422 10.701880 4.858517 3.508415 28 C 13.006017 11.901086 11.008375 5.060241 2.592687 29 C 12.168563 10.899008 10.105379 4.217041 3.509945 30 C 10.799772 9.576686 8.754388 2.832150 4.831430 31 C 14.410324 13.253565 12.391098 6.458489 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987005 34 H 4.316015 4.223677 3.700137 5.788176 13.147765 35 H 6.750826 5.610065 6.065011 7.792647 14.367178 36 H 6.286650 4.767131 4.184323 2.555288 9.730581 37 H 9.153808 8.852151 7.634803 3.342289 7.711086 38 H 11.109353 10.540547 9.402690 4.075723 5.629973 39 H 13.381508 12.611323 11.555015 5.821338 3.491205 40 H 12.672827 11.249670 10.561447 4.855648 3.492996 41 H 10.215206 8.837821 8.121239 2.471380 5.649684 42 H 4.206828 2.499405 2.052540 4.768936 11.975276 43 H 3.976756 3.231226 2.076993 4.543468 11.802770 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365873 3.996322 3.598176 2.565738 1.398679 17 C 4.873905 5.004227 4.741152 3.836111 2.398280 18 C 5.270585 5.757729 5.121288 4.365739 2.801767 19 C 5.105570 5.599196 4.452155 3.868580 2.433042 20 C 4.557694 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833294 5.512344 3.559489 2.568578 3.622747 23 C 8.808039 7.152518 5.610287 4.727247 5.849969 24 C 9.018860 7.590073 5.664528 4.791296 5.769105 25 C 10.383952 9.015173 6.985204 6.162139 7.046375 26 C 11.484806 9.975328 8.100366 7.294062 8.253655 27 C 12.753120 11.299541 9.337682 8.555296 9.451378 28 C 13.025699 11.746399 9.601153 8.841506 9.606326 29 C 12.072765 10.950243 8.687148 7.940251 8.597435 30 C 10.729037 9.580805 7.345766 6.566462 7.266099 31 C 14.400160 13.154478 10.974215 10.236580 10.960842 32 H 1.081825 3.133764 4.456680 5.287717 4.952578 33 H 3.149705 1.080257 2.848676 3.379757 4.186186 34 H 4.510027 3.769639 3.836551 2.794793 2.180940 35 H 6.059818 6.716115 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671414 37 H 9.629056 7.865005 6.519951 5.672734 6.812816 38 H 11.451732 9.805140 8.141283 7.339049 8.390501 39 H 13.615682 12.079091 10.215573 9.441070 10.381678 40 H 12.469070 11.495873 9.143118 8.436057 8.970735 41 H 10.032674 9.047147 6.716778 5.958785 6.533086 42 H 3.746847 3.333261 1.087787 2.178506 2.831402 43 H 4.105020 2.764668 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681519 4.983466 4.277762 3.001215 22 C 4.499331 5.668190 6.089951 5.494951 4.297064 23 C 6.443080 7.635027 8.235267 7.801051 6.666193 24 C 6.553101 7.636251 8.005413 7.403241 6.311122 25 C 7.860042 8.854156 9.104433 8.441187 7.427828 26 C 8.978129 10.008965 10.353500 9.760279 8.737626 27 C 10.205330 11.173290 11.427543 10.789999 9.824469 28 C 10.446523 11.313088 11.397062 10.665131 9.782308 29 C 9.509704 10.311781 10.280699 9.477072 8.637183 30 C 8.183626 9.042800 9.079143 8.294135 7.385328 31 C 11.806769 12.625463 12.648662 11.896891 11.066902 32 H 5.022106 5.272423 5.523184 5.428410 5.116986 33 H 4.326176 5.477185 6.377091 6.268829 5.258801 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848443 3.904650 2.692594 37 H 7.301774 8.500307 9.179457 8.815792 7.695206 38 H 9.019529 10.118936 10.601346 10.097324 9.031131 39 H 11.084389 12.076743 12.391850 11.797255 10.820076 40 H 9.928057 10.632439 10.461331 9.592850 8.845142 41 H 7.522113 8.312508 8.234599 7.375524 6.506926 42 H 4.065621 5.020521 5.103038 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556707 1.471263 0.000000 26 C 6.024339 4.730848 3.021044 2.508261 1.401756 27 C 7.223785 5.989064 4.406319 3.777515 2.421757 28 C 7.419234 6.334518 5.220162 4.265555 2.794516 29 C 6.476100 5.552596 4.974130 3.757550 2.422311 30 C 5.109528 4.168268 3.798981 2.478794 1.402549 31 C 8.799523 7.748789 6.624681 5.695427 4.224411 32 H 6.611472 7.815835 9.848799 10.014925 11.361005 33 H 4.654334 5.272043 6.597488 7.208656 8.652902 34 H 3.878787 4.603135 6.249850 6.590035 7.960228 35 H 6.019941 7.085480 9.179669 8.917376 9.955651 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944407 38 H 6.207374 4.846078 2.715239 2.748226 2.168120 39 H 8.158205 6.877191 5.059282 4.653594 3.405199 40 H 6.957995 6.194948 5.919798 4.625527 3.406408 41 H 4.481341 3.781374 4.074397 2.669587 2.150292 42 H 2.694859 3.885130 6.084223 5.896035 7.091717 43 H 2.764673 3.472128 5.189051 5.367214 6.681830 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493412 13.745713 13.970249 12.973695 11.643832 33 H 9.498679 10.850614 11.413441 10.727877 9.359913 34 H 8.962696 10.244804 10.626495 9.803562 8.458169 35 H 11.200778 12.229391 12.146137 11.013162 9.865960 36 H 6.255102 7.328278 7.317857 6.226115 4.926089 37 H 2.887132 4.220893 5.270262 5.310333 4.321311 38 H 1.084427 2.129152 3.385708 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877716 3.412338 2.159686 1.084519 2.147648 41 H 3.398000 3.875987 3.396085 2.145543 1.084093 42 H 8.293337 9.444765 9.557071 8.540272 7.252799 43 H 7.687986 8.939189 9.300281 8.493903 7.168921 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831831 4.165772 0.000000 34 H 12.013297 5.238461 3.875785 0.000000 35 H 13.354627 6.164872 7.358860 4.263599 0.000000 36 H 8.635671 6.801065 5.435323 4.512438 5.832502 37 H 6.602045 10.685248 7.203750 6.999227 10.108698 38 H 4.578057 12.489793 9.224929 8.874689 11.476776 39 H 2.673830 14.627336 11.564052 11.055305 13.194947 40 H 2.675628 13.320180 11.360361 10.322344 11.135919 41 H 4.595037 10.901741 8.938401 7.911357 9.007790 42 H 10.880837 4.589658 3.830965 4.538073 6.141137 43 H 10.675107 5.132820 2.758119 4.520726 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610495 2.214445 0.000000 39 H 8.328987 4.661681 2.450518 0.000000 40 H 6.550273 6.335746 4.961975 4.307476 0.000000 41 H 4.118224 4.806569 4.304342 4.960324 2.477911 42 H 2.674514 7.057383 8.464851 10.376268 8.880137 43 H 3.312647 6.016623 7.648457 9.759224 9.028127 41 42 43 41 H 0.000000 42 H 6.517047 0.000000 43 H 6.661494 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991485275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000095 -0.000053 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000390 -0.000000059 -0.000000063 2 9 -0.000001356 0.000000844 0.000000578 3 9 0.000000117 -0.000000144 -0.000000137 4 8 -0.000000759 -0.000000145 -0.000000236 5 1 -0.000000988 0.000000201 0.000000036 6 7 -0.000001542 -0.000000594 -0.000000826 7 7 -0.000001031 -0.000000604 -0.000000702 8 7 -0.000000775 -0.000000588 -0.000000640 9 7 0.000000550 -0.000000075 -0.000000023 10 7 0.000002609 0.000000202 0.000000570 11 6 -0.000001379 -0.000000416 -0.000000747 12 6 -0.000001548 -0.000000468 -0.000000672 13 6 -0.000000604 -0.000000506 -0.000000485 14 6 -0.000000510 0.000000083 -0.000000157 15 6 -0.000000457 -0.000000032 0.000000227 16 6 -0.000000953 0.000000479 0.000000195 17 6 -0.000001040 0.000000625 0.000000428 18 6 -0.000000655 0.000000417 0.000000446 19 6 -0.000000263 0.000000604 0.000000349 20 6 -0.000000197 0.000000136 0.000000143 21 6 -0.000000070 -0.000000171 -0.000000180 22 6 0.000000026 0.000000116 0.000000103 23 6 0.000000095 0.000000011 -0.000000045 24 6 0.000000401 0.000000056 0.000000207 25 6 0.000000980 0.000000097 0.000000166 26 6 0.000001004 0.000000084 0.000000182 27 6 0.000001410 0.000000227 0.000000335 28 6 0.000001822 0.000000106 0.000000342 29 6 0.000001734 0.000000093 0.000000472 30 6 0.000001336 0.000000030 0.000000270 31 6 0.000002221 0.000000209 0.000000584 32 1 -0.000001468 -0.000000572 -0.000000813 33 1 -0.000001474 -0.000000543 -0.000000724 34 1 -0.000001257 0.000000371 0.000000185 35 1 -0.000000725 0.000000834 0.000000685 36 1 0.000000265 -0.000000096 -0.000000032 37 1 0.000000013 -0.000000002 0.000000045 38 1 0.000000707 0.000000017 0.000000125 39 1 0.000001443 0.000000107 0.000000341 40 1 0.000002063 0.000000160 0.000000479 41 1 0.000001310 0.000000102 0.000000271 42 1 -0.000000184 -0.000000537 -0.000000572 43 1 -0.000000484 -0.000000658 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000038 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= -2.27D-11 DEPred=-1.19D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -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 --- 0.00044 0.00309 0.00515 0.00613 0.00827 Eigenvalues --- 0.01137 0.01489 0.01525 0.01691 0.01791 Eigenvalues --- 0.01816 0.01842 0.01954 0.02021 0.02065 Eigenvalues --- 0.02077 0.02125 0.02131 0.02138 0.02172 Eigenvalues --- 0.02180 0.02189 0.02198 0.02205 0.02230 Eigenvalues --- 0.02338 0.02376 0.02427 0.02482 0.02509 Eigenvalues --- 0.02538 0.04044 0.04723 0.04953 0.05437 Eigenvalues --- 0.05600 0.06263 0.06662 0.07093 0.07334 Eigenvalues --- 0.07563 0.08459 0.09359 0.11416 0.12727 Eigenvalues --- 0.14768 0.15680 0.15802 0.15916 0.15966 Eigenvalues --- 0.16002 0.16006 0.16012 0.16041 0.16096 Eigenvalues --- 0.16209 0.16397 0.18669 0.21004 0.22026 Eigenvalues --- 0.22644 0.22870 0.23068 0.23652 0.23793 Eigenvalues --- 0.23931 0.24196 0.24288 0.24752 0.25030 Eigenvalues --- 0.25166 0.25374 0.25551 0.25878 0.26280 Eigenvalues --- 0.27458 0.28377 0.31732 0.33260 0.34345 Eigenvalues --- 0.34370 0.34756 0.34989 0.35248 0.35324 Eigenvalues --- 0.35357 0.35394 0.35449 0.35576 0.35822 Eigenvalues --- 0.35870 0.36036 0.36413 0.36722 0.39774 Eigenvalues --- 0.40556 0.40866 0.41251 0.41800 0.42405 Eigenvalues --- 0.43074 0.43604 0.44873 0.45589 0.45775 Eigenvalues --- 0.46477 0.46570 0.46827 0.47181 0.48657 Eigenvalues --- 0.49357 0.50395 0.51517 0.51731 0.52193 Eigenvalues --- 0.53636 0.54097 0.54244 0.56128 0.57268 Eigenvalues --- 0.59757 0.65630 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.05439730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37119 0.62881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 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3.13666 0.00000 -0.00000 -0.00000 -0.00001 3.13666 D5 -2.88437 -0.00000 -0.00001 0.00001 -0.00000 -2.88438 D6 -0.78193 0.00000 -0.00001 0.00001 0.00000 -0.78193 D7 1.29795 -0.00000 -0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78164 0.00000 -0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 -0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41187 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00001 -0.00001 0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00001 -0.00001 0.00000 -1.93251 D48 1.21312 0.00000 0.00001 -0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00001 -0.00001 0.00000 2.25161 D50 -0.88594 0.00000 0.00001 -0.00001 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00001 0.00000 -0.00000 0.07766 D72 -3.12265 0.00000 -0.00001 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 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-0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.729144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190612 5.354107 7.722199 2 9 0 -0.344629 7.429123 1.436365 3 9 0 2.935298 10.161327 4.811831 4 8 0 2.705971 5.928591 5.037249 5 1 0 1.759626 5.737547 4.981071 6 7 0 5.192518 6.072629 1.650332 7 7 0 4.919213 8.139590 2.530210 8 7 0 4.746492 7.191470 3.479069 9 7 0 1.871254 7.726627 8.747200 10 7 0 -0.085131 9.145826 15.957051 11 6 0 5.184445 7.418032 1.456076 12 6 0 4.908886 5.969446 2.936386 13 6 0 4.399288 7.547559 4.832452 14 6 0 2.894562 7.320995 5.129491 15 6 0 2.003237 8.103129 4.109754 16 6 0 1.188527 7.401936 3.214836 17 6 0 0.434565 8.117077 2.295692 18 6 0 0.418757 9.513227 2.279195 19 6 0 1.253085 10.205486 3.141733 20 6 0 2.035538 9.495650 4.013519 21 6 0 2.541455 7.843361 6.467347 22 6 0 2.191630 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638473 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087287 6.426583 12.139275 27 6 0 0.738371 6.892053 13.397495 28 6 0 0.568992 8.267555 13.606990 29 6 0 0.752884 9.169314 12.548695 30 6 0 1.101195 8.693361 11.295440 31 6 0 0.208372 8.751771 14.903173 32 1 0 5.385816 7.880656 0.499115 33 1 0 4.813283 5.058841 3.509635 34 1 0 1.163271 6.319342 3.177520 35 1 0 -0.289952 10.011570 1.617432 36 1 0 2.551171 8.921208 6.593092 37 1 0 1.619590 4.619119 9.951753 38 1 0 1.218496 5.359174 11.999977 39 1 0 0.598001 6.196834 14.217714 40 1 0 0.621701 10.233146 12.713728 41 1 0 1.244618 9.382795 10.471202 42 1 0 4.654372 8.595586 4.973356 43 1 0 4.976529 6.932572 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704897 5.639820 4.204150 4.794877 7 N 6.493145 5.423034 3.637188 4.009015 4.664710 8 N 5.283236 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645061 4.748377 4.206355 4.260591 10 N 9.347134 14.624115 11.591814 11.721046 11.640087 11 C 7.244800 5.529121 4.883178 4.602833 5.194132 12 C 5.538200 5.655098 4.998421 3.044360 3.761961 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532690 16 C 5.051148 2.348247 3.635360 2.791875 2.493177 17 C 6.337561 1.348654 4.094335 4.179102 3.824815 18 C 7.075595 2.374155 3.628671 5.068315 4.832580 19 C 6.737618 3.628933 2.370869 4.898539 4.858212 20 C 5.561541 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814796 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986576 23 C 1.683341 8.408549 6.604444 4.429059 4.369622 24 C 2.562535 8.546218 6.069025 4.898914 4.877799 25 C 3.992492 9.772812 7.075508 6.358728 6.313710 26 C 4.677402 10.844710 8.429406 7.301157 7.222651 27 C 6.056671 12.022061 9.446071 8.642535 8.556403 28 C 6.763770 12.233633 9.302720 9.136623 9.067802 29 C 6.318064 11.301180 8.099758 8.410627 8.370155 30 C 5.010538 10.044404 6.896089 7.027390 7.002973 31 C 8.187783 13.542899 10.547898 10.561477 10.485230 32 H 8.292510 5.824116 5.459489 5.620213 6.150618 33 H 4.971045 6.043239 5.590877 2.744237 3.456962 34 H 4.758279 2.556754 4.535626 2.447693 1.986686 35 H 8.069283 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099492 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096879 38 H 4.386846 10.877405 8.813485 7.142576 7.049896 39 H 6.740795 12.875169 10.471427 9.423186 9.320724 40 H 7.154149 11.660842 8.233945 9.044429 9.016611 41 H 4.968123 9.379276 5.957599 6.602645 6.610190 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882249 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555717 14.364401 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525205 12 C 1.320996 2.207852 1.346929 6.788259 14.302703 13 C 3.595904 2.433339 1.441873 4.663504 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958773 4.654577 12.075055 16 C 4.499630 3.864048 3.573966 5.583780 12.923908 17 C 5.218656 4.490833 4.566163 6.621064 13.709892 18 C 5.917937 4.712111 5.055645 6.865623 13.692065 19 C 5.901179 4.252339 4.626228 6.160206 12.928499 20 C 5.221901 3.514923 3.597799 5.056103 12.135385 21 C 5.776441 4.608962 3.770539 2.379186 9.932263 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441844 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015757 6.988512 1.337405 6.858202 25 C 10.282707 9.326124 8.353181 2.437233 5.387201 26 C 11.269256 10.485808 9.432603 3.716300 4.831590 27 C 12.589945 11.710408 10.701863 4.858516 3.508415 28 C 13.006013 11.901086 11.008372 5.060241 2.592687 29 C 12.168572 10.899021 10.105390 4.217044 3.509945 30 C 10.799781 9.576699 8.754400 2.832153 4.831430 31 C 14.410320 13.253566 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573029 13.986997 34 H 4.316017 4.223673 3.700137 5.788181 13.147773 35 H 6.750838 5.610069 6.065016 7.792648 14.367189 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153803 8.852149 7.634799 3.342289 7.711080 38 H 11.109322 10.540517 9.402657 4.075719 5.629974 39 H 13.381484 12.611301 11.554990 5.821337 3.491205 40 H 12.672845 11.249694 10.561469 4.855652 3.492996 41 H 10.215227 8.837848 8.121266 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975275 43 H 3.976755 3.231227 2.076993 4.543463 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365874 3.996327 3.598176 2.565738 1.398679 17 C 4.873908 5.004234 4.741153 3.836111 2.398280 18 C 5.270593 5.757737 5.121289 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622747 23 C 8.808035 7.152512 5.610283 4.727246 5.849970 24 C 9.018857 7.590068 5.664524 4.791295 5.769107 25 C 10.383949 9.015168 6.985199 6.162139 7.046378 26 C 11.484790 9.975307 8.100345 7.294058 8.253664 27 C 12.753106 11.299522 9.337663 8.555293 9.451388 28 C 13.025698 11.746394 9.601149 8.841507 9.606331 29 C 12.072776 10.950251 8.687160 7.940256 8.597433 30 C 10.729048 9.580814 7.345780 6.566466 7.266095 31 C 14.400159 13.154473 10.974212 10.236582 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510026 3.769642 3.836551 2.794793 2.180940 35 H 6.059826 6.716123 6.196505 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629052 7.865000 6.519948 5.672734 6.812817 38 H 11.451703 9.805105 8.141246 7.339041 8.390514 39 H 13.615660 12.079064 10.215546 9.441066 10.381691 40 H 12.469090 11.495890 9.143142 8.436063 8.970729 41 H 10.032698 9.047169 6.716810 5.958793 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681518 4.983465 4.277761 3.001214 22 C 4.499332 5.668191 6.089951 5.494951 4.297064 23 C 6.443083 7.635031 8.235269 7.801052 6.666194 24 C 6.553105 7.636256 8.005416 7.403242 6.311124 25 C 7.860048 8.854163 9.104439 8.441191 7.427830 26 C 8.978150 10.008993 10.353525 9.760295 8.737635 27 C 10.205350 11.173317 11.427568 10.790015 9.824478 28 C 10.446530 11.313097 11.397070 10.665138 9.782314 29 C 9.509697 10.311770 10.280688 9.477067 8.637183 30 C 8.183616 9.042785 9.079129 8.294126 7.385326 31 C 11.806777 12.625473 12.648672 11.896898 11.066909 32 H 5.022106 5.272426 5.523192 5.428419 5.116992 33 H 4.326182 5.477192 6.377099 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692593 37 H 7.301777 8.500310 9.179458 8.815793 7.695207 38 H 9.019561 10.118979 10.601384 10.097348 9.031141 39 H 11.084418 12.076782 12.391886 11.797279 10.820088 40 H 9.928041 10.632414 10.461307 9.592836 8.845138 41 H 7.522087 8.312472 8.234563 7.375501 6.506916 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654333 5.272041 6.597480 7.208649 8.652894 34 H 3.878787 4.603137 6.249854 6.590040 7.960235 35 H 6.019939 7.085480 9.179671 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653593 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781377 4.074394 2.669588 2.150292 42 H 2.694860 3.885130 6.084221 5.896032 7.091714 43 H 2.764672 3.472125 5.189044 5.367206 6.681822 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493398 13.745701 13.970249 12.973707 11.643844 33 H 9.498655 10.850592 11.413432 10.727882 9.359920 34 H 8.962719 10.244825 10.626502 9.803555 8.458159 35 H 11.200807 12.229420 12.146146 11.013147 9.865941 36 H 6.255099 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310327 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293314 9.444745 9.557069 8.540290 7.252819 43 H 7.687953 8.939160 9.300273 8.493918 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831822 4.165772 0.000000 34 H 12.013305 5.238458 3.875791 0.000000 35 H 13.354637 6.164882 7.358869 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512439 5.832500 37 H 6.602039 10.685245 7.203744 6.999231 10.108699 38 H 4.578058 12.489766 9.224891 8.874724 11.476822 39 H 2.673830 14.627317 11.564022 11.055335 13.194990 40 H 2.675627 13.320201 11.360375 10.322326 11.135887 41 H 4.595037 10.901764 8.938421 7.911331 9.007746 42 H 10.880836 4.589658 3.830965 4.538072 6.141138 43 H 10.675100 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464811 10.376238 8.880169 43 H 3.312646 6.016619 7.648402 9.759181 9.028157 41 42 43 41 H 0.000000 42 H 6.517088 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990160870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2327 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3298 3191. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000383 -0.000000023 0.000000003 2 9 -0.000001388 0.000000816 0.000000584 3 9 0.000000114 -0.000000092 -0.000000093 4 8 -0.000000870 -0.000000099 -0.000000204 5 1 -0.000000915 0.000000182 0.000000023 6 7 -0.000001660 -0.000000516 -0.000000781 7 7 -0.000000933 -0.000000519 -0.000000673 8 7 -0.000000924 -0.000000493 -0.000000598 9 7 0.000000495 -0.000000102 0.000000097 10 7 0.000002598 0.000000215 0.000000599 11 6 -0.000001371 -0.000000581 -0.000000758 12 6 -0.000001385 -0.000000570 -0.000000772 13 6 -0.000000489 -0.000000465 -0.000000551 14 6 -0.000000589 -0.000000072 -0.000000060 15 6 -0.000000493 0.000000076 0.000000079 16 6 -0.000000933 0.000000382 0.000000250 17 6 -0.000001049 0.000000567 0.000000415 18 6 -0.000000783 0.000000384 0.000000376 19 6 -0.000000252 0.000000932 0.000000324 20 6 -0.000000099 -0.000000089 0.000000218 21 6 -0.000000074 -0.000000113 0.000000009 22 6 0.000000072 0.000000031 -0.000000108 23 6 0.000000084 0.000000012 -0.000000045 24 6 0.000000498 0.000000088 0.000000033 25 6 0.000000953 0.000000046 0.000000205 26 6 0.000000978 0.000000081 0.000000199 27 6 0.000001401 0.000000086 0.000000303 28 6 0.000001803 0.000000145 0.000000420 29 6 0.000001786 0.000000140 0.000000385 30 6 0.000001356 0.000000085 0.000000302 31 6 0.000002237 0.000000187 0.000000539 32 1 -0.000001490 -0.000000558 -0.000000766 33 1 -0.000001460 -0.000000537 -0.000000738 34 1 -0.000001224 0.000000389 0.000000185 35 1 -0.000000672 0.000000846 0.000000681 36 1 0.000000262 -0.000000140 -0.000000053 37 1 0.000000017 0.000000055 0.000000001 38 1 0.000000677 0.000000053 0.000000149 39 1 0.000001427 0.000000113 0.000000331 40 1 0.000002082 0.000000169 0.000000484 41 1 0.000001325 0.000000091 0.000000302 42 1 -0.000000224 -0.000000555 -0.000000573 43 1 -0.000000504 -0.000000648 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000041 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= 1.23D-11 DEPred=-1.73D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -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 --- 0.00035 0.00340 0.00515 0.00632 0.00831 Eigenvalues --- 0.01137 0.01491 0.01521 0.01695 0.01796 Eigenvalues --- 0.01805 0.01847 0.01943 0.02036 0.02065 Eigenvalues --- 0.02084 0.02126 0.02132 0.02139 0.02173 Eigenvalues --- 0.02180 0.02192 0.02199 0.02206 0.02234 Eigenvalues --- 0.02346 0.02379 0.02427 0.02483 0.02507 Eigenvalues --- 0.02536 0.04043 0.04712 0.04967 0.05408 Eigenvalues --- 0.05600 0.06274 0.06669 0.07185 0.07330 Eigenvalues --- 0.07577 0.08459 0.09375 0.11744 0.12770 Eigenvalues --- 0.14905 0.15667 0.15833 0.15916 0.15963 Eigenvalues --- 0.16001 0.16006 0.16012 0.16040 0.16097 Eigenvalues --- 0.16212 0.16377 0.18676 0.20914 0.22030 Eigenvalues --- 0.22651 0.22951 0.23074 0.23610 0.23780 Eigenvalues --- 0.23931 0.24213 0.24316 0.24748 0.25008 Eigenvalues --- 0.25156 0.25367 0.25551 0.25879 0.26288 Eigenvalues --- 0.27471 0.28361 0.31838 0.33375 0.34341 Eigenvalues --- 0.34414 0.34751 0.34989 0.35248 0.35324 Eigenvalues --- 0.35357 0.35394 0.35449 0.35575 0.35824 Eigenvalues --- 0.35864 0.36044 0.36357 0.36644 0.39798 Eigenvalues --- 0.40490 0.40631 0.41210 0.41806 0.42406 Eigenvalues --- 0.43009 0.43699 0.44794 0.45576 0.45798 Eigenvalues --- 0.46349 0.46563 0.46822 0.47182 0.48615 Eigenvalues --- 0.49611 0.50488 0.51453 0.51695 0.52195 Eigenvalues --- 0.53805 0.54066 0.54265 0.56228 0.57359 Eigenvalues --- 0.59798 0.65817 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.39564232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64414 0.35586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 -0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 -0.00002 0.00000 -0.00002 -3.08475 D80 0.05718 -0.00000 -0.00002 0.00000 -0.00002 0.05716 D81 0.06738 -0.00000 -0.00002 -0.00000 -0.00002 0.06736 D82 -3.07390 -0.00000 -0.00002 -0.00000 -0.00002 -3.07392 D83 -3.13888 0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00758 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 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 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.648815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190619 5.354107 7.722201 2 9 0 -0.344628 7.429112 1.436364 3 9 0 2.935288 10.161328 4.811831 4 8 0 2.705974 5.928591 5.037250 5 1 0 1.759630 5.737544 4.981072 6 7 0 5.192520 6.072635 1.650332 7 7 0 4.919211 8.139596 2.530210 8 7 0 4.746492 7.191475 3.479069 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085130 9.145828 15.957051 11 6 0 5.184445 7.418038 1.456076 12 6 0 4.908888 5.969452 2.936387 13 6 0 4.399287 7.547564 4.832452 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003235 8.103127 4.109753 16 6 0 1.188527 7.401931 3.214835 17 6 0 0.434563 8.117069 2.295691 18 6 0 0.418752 9.513219 2.279193 19 6 0 1.253077 10.205481 3.141731 20 6 0 2.035531 9.495648 4.013518 21 6 0 2.541454 7.843361 6.467348 22 6 0 2.191631 7.121819 7.591972 23 6 0 1.765939 5.502187 9.344346 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087265 6.426581 12.139270 27 6 0 0.738348 6.892052 13.397490 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752908 9.169317 12.548700 30 6 0 1.101219 8.693363 11.295445 31 6 0 0.208372 8.751773 14.903173 32 1 0 5.385815 7.880662 0.499115 33 1 0 4.813288 5.058847 3.509635 34 1 0 1.163274 6.319337 3.177520 35 1 0 -0.289957 10.011560 1.617429 36 1 0 2.551167 8.921208 6.593091 37 1 0 1.619601 4.619118 9.951756 38 1 0 1.218453 5.359170 11.999968 39 1 0 0.597960 6.196832 14.217705 40 1 0 0.621744 10.233150 12.713737 41 1 0 1.244659 9.382798 10.471212 42 1 0 4.654368 8.595591 4.973355 43 1 0 4.976530 6.932579 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704895 5.639821 4.204150 4.794877 7 N 6.493145 5.423033 3.637189 4.009016 4.664711 8 N 5.283236 5.490776 3.725149 2.861209 3.645720 9 N 2.604125 7.645063 4.748376 4.206355 4.260591 10 N 9.347135 14.624117 11.591811 11.721046 11.640088 11 C 7.244800 5.529119 4.883178 4.602833 5.194132 12 C 5.538200 5.655096 4.998421 3.044360 3.761960 13 C 4.247366 5.835424 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532690 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898540 4.858213 20 C 5.561541 4.071541 1.374772 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693461 22 C 1.772502 6.664724 4.185788 2.866172 2.986576 23 C 1.683341 8.408550 6.604443 4.429059 4.369622 24 C 2.562535 8.546219 6.069023 4.898915 4.877800 25 C 3.992492 9.772813 7.075507 6.358728 6.313710 26 C 4.677402 10.844703 8.429406 7.301157 7.222648 27 C 6.056671 12.022055 9.446071 8.642535 8.556401 28 C 6.763771 12.233635 9.302717 9.136623 9.067802 29 C 6.318064 11.301191 8.099754 8.410627 8.370159 30 C 5.010538 10.044416 6.896085 7.027390 7.002977 31 C 8.187783 13.542902 10.547895 10.561477 10.485231 32 H 8.292510 5.824114 5.459490 5.620213 6.150618 33 H 4.971045 6.043237 5.590877 2.744236 3.456961 34 H 4.758281 2.556754 4.535626 2.447694 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204163 3.376442 3.655251 37 H 2.416026 9.179660 7.672415 5.200701 5.096880 38 H 4.386847 10.877390 8.813487 7.142577 7.049890 39 H 6.740795 12.875157 10.471427 9.423185 9.320720 40 H 7.154150 11.660860 8.233940 9.044429 9.016616 41 H 4.968123 9.379296 5.957594 6.602645 6.610197 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882249 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025496 0.000000 10 N 15.555716 14.364399 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654577 12.075055 16 C 4.499629 3.864047 3.573965 5.583781 12.923909 17 C 5.218654 4.490832 4.566162 6.621065 13.709893 18 C 5.917935 4.712110 5.055644 6.865625 13.692066 19 C 5.901178 4.252338 4.626228 6.160207 12.928499 20 C 5.221900 3.514924 3.597799 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441844 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015757 6.988512 1.337404 6.858202 25 C 10.282707 9.326123 8.353181 2.437233 5.387201 26 C 11.269260 10.485812 9.432608 3.716300 4.831590 27 C 12.589949 11.710412 10.701867 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168567 10.899016 10.105384 4.217043 3.509945 30 C 10.799776 9.576694 8.754395 2.832152 4.831430 31 C 14.410319 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573029 13.986996 34 H 4.316015 4.223673 3.700136 5.788182 13.147775 35 H 6.750835 5.610067 6.065015 7.792650 14.367192 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153802 8.852148 7.634798 3.342288 7.711082 38 H 11.109330 10.540526 9.402666 4.075720 5.629974 39 H 13.381490 12.611307 11.554996 5.821337 3.491205 40 H 12.672838 11.249685 10.561460 4.855651 3.492996 41 H 10.215219 8.837838 8.121255 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543463 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741153 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512341 3.559487 2.568578 3.622748 23 C 8.808035 7.152511 5.610283 4.727246 5.849971 24 C 9.018857 7.590068 5.664524 4.791295 5.769107 25 C 10.383949 9.015167 6.985199 6.162139 7.046378 26 C 11.484794 9.975311 8.100350 7.294059 8.253662 27 C 12.753109 11.299526 9.337668 8.555294 9.451386 28 C 13.025697 11.746393 9.601148 8.841506 9.606331 29 C 12.072771 10.950246 8.687154 7.940254 8.597436 30 C 10.729043 9.580809 7.345773 6.566465 7.266098 31 C 14.400158 13.154472 10.974210 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059824 6.716121 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629052 7.864999 6.519947 5.672733 6.812818 38 H 11.451711 9.805115 8.141256 7.339043 8.390511 39 H 13.615666 12.079071 10.215553 9.441067 10.381688 40 H 12.469083 11.495883 9.143132 8.436061 8.970733 41 H 10.032689 9.047159 6.716797 5.958790 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805247 2.397334 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005417 7.403243 6.311124 25 C 7.860049 8.854164 9.104440 8.441192 7.427830 26 C 8.978145 10.008987 10.353519 9.760291 8.737633 27 C 10.205346 11.173312 11.427563 10.790012 9.824476 28 C 10.446531 11.313099 11.397072 10.665138 9.782313 29 C 9.509703 10.311778 10.280696 9.477071 8.637185 30 C 8.183623 9.042794 9.079137 8.294132 7.385328 31 C 11.806778 12.625475 12.648673 11.896898 11.066908 32 H 5.022106 5.272425 5.523190 5.428419 5.116992 33 H 4.326180 5.477190 6.377097 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301778 8.500312 9.179460 8.815795 7.695207 38 H 9.019552 10.118967 10.601374 10.097341 9.031138 39 H 11.084411 12.076772 12.391877 11.797273 10.820085 40 H 9.928050 10.632428 10.461320 9.592844 8.845141 41 H 7.522099 8.312488 8.234580 7.375511 6.506921 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654333 5.272040 6.597480 7.208649 8.652894 34 H 3.878788 4.603138 6.249855 6.590041 7.960236 35 H 6.019941 7.085481 9.179673 8.917382 9.955659 36 H 1.085200 2.089218 4.458216 3.868044 4.927862 37 H 4.835975 3.487020 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091714 43 H 2.764671 3.472124 5.189044 5.367206 6.681822 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745704 13.970248 12.973703 11.643839 33 H 9.498660 10.850596 11.413432 10.727877 9.359915 34 H 8.962714 10.244821 10.626504 9.803561 8.458166 35 H 11.200801 12.229415 12.146148 11.013158 9.865953 36 H 6.255099 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557068 8.540282 7.252810 43 H 7.687961 8.939167 9.300272 8.493909 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831822 4.165772 0.000000 34 H 12.013306 5.238458 3.875789 0.000000 35 H 13.354639 6.164880 7.358867 4.263599 0.000000 36 H 8.635673 6.801067 5.435322 4.512440 5.832501 37 H 6.602040 10.685244 7.203743 6.999232 10.108702 38 H 4.578058 12.489774 9.224900 8.874715 11.476809 39 H 2.673830 14.627322 11.564028 11.055328 13.194980 40 H 2.675628 13.320194 11.360367 10.322336 11.135904 41 H 4.595037 10.901756 8.938412 7.911344 9.007767 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675098 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610489 2.214446 0.000000 39 H 8.328984 4.661679 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464823 10.376247 8.880156 43 H 3.312646 6.016617 7.648417 9.759192 9.028143 41 42 43 41 H 0.000000 42 H 6.517072 0.000000 43 H 6.661518 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990150805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2844 1373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2828 1265. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000352 -0.000000110 -0.000000146 2 9 -0.000001359 0.000000860 0.000000626 3 9 0.000000049 -0.000000180 -0.000000174 4 8 -0.000000846 -0.000000099 -0.000000203 5 1 -0.000000970 0.000000177 0.000000032 6 7 -0.000001668 -0.000000606 -0.000000769 7 7 -0.000000930 -0.000000525 -0.000000643 8 7 -0.000000940 -0.000000551 -0.000000652 9 7 0.000000447 -0.000000001 0.000000154 10 7 0.000002599 0.000000212 0.000000594 11 6 -0.000001375 -0.000000484 -0.000000747 12 6 -0.000001375 -0.000000518 -0.000000714 13 6 -0.000000516 -0.000000476 -0.000000572 14 6 -0.000000452 -0.000000099 -0.000000228 15 6 -0.000000581 0.000000227 0.000000039 16 6 -0.000000971 0.000000381 0.000000220 17 6 -0.000001002 0.000000578 0.000000423 18 6 -0.000000602 0.000000683 0.000000529 19 6 -0.000000243 0.000000164 0.000000359 20 6 -0.000000171 0.000000292 0.000000151 21 6 -0.000000018 -0.000000066 -0.000000181 22 6 0.000000034 -0.000000037 0.000000061 23 6 0.000000050 0.000000062 0.000000071 24 6 0.000000521 0.000000010 0.000000120 25 6 0.000000953 0.000000052 0.000000181 26 6 0.000001000 0.000000096 0.000000164 27 6 0.000001432 0.000000020 0.000000299 28 6 0.000001817 0.000000145 0.000000352 29 6 0.000001777 0.000000182 0.000000333 30 6 0.000001343 0.000000053 0.000000298 31 6 0.000002198 0.000000236 0.000000672 32 1 -0.000001488 -0.000000562 -0.000000787 33 1 -0.000001461 -0.000000523 -0.000000753 34 1 -0.000001227 0.000000378 0.000000195 35 1 -0.000000696 0.000000820 0.000000691 36 1 0.000000252 -0.000000040 -0.000000035 37 1 -0.000000002 0.000000020 0.000000008 38 1 0.000000690 0.000000046 0.000000156 39 1 0.000001438 0.000000109 0.000000356 40 1 0.000002060 0.000000172 0.000000489 41 1 0.000001304 0.000000097 0.000000294 42 1 -0.000000219 -0.000000539 -0.000000564 43 1 -0.000000501 -0.000000656 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000028 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= -3.18D-11 DEPred=-4.65D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -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 --- 0.00041 0.00314 0.00513 0.00604 0.00828 Eigenvalues --- 0.01133 0.01493 0.01530 0.01692 0.01793 Eigenvalues --- 0.01824 0.01851 0.01953 0.02023 0.02066 Eigenvalues --- 0.02077 0.02126 0.02132 0.02145 0.02173 Eigenvalues --- 0.02180 0.02190 0.02200 0.02209 0.02234 Eigenvalues --- 0.02337 0.02375 0.02428 0.02483 0.02508 Eigenvalues --- 0.02542 0.04066 0.04728 0.04950 0.05433 Eigenvalues --- 0.05604 0.06285 0.06661 0.07111 0.07327 Eigenvalues --- 0.07561 0.08459 0.09367 0.11432 0.12737 Eigenvalues --- 0.14766 0.15698 0.15821 0.15916 0.15963 Eigenvalues --- 0.16000 0.16006 0.16020 0.16040 0.16093 Eigenvalues --- 0.16215 0.16391 0.18653 0.21106 0.22029 Eigenvalues --- 0.22651 0.22921 0.23067 0.23632 0.23782 Eigenvalues --- 0.23927 0.24194 0.24296 0.24775 0.25028 Eigenvalues --- 0.25165 0.25372 0.25558 0.25879 0.26264 Eigenvalues --- 0.27452 0.28361 0.31805 0.33294 0.34355 Eigenvalues --- 0.34374 0.34753 0.34989 0.35246 0.35325 Eigenvalues --- 0.35359 0.35402 0.35449 0.35578 0.35822 Eigenvalues --- 0.35878 0.36038 0.36462 0.36675 0.39811 Eigenvalues --- 0.40607 0.40911 0.41381 0.41806 0.42401 Eigenvalues --- 0.43062 0.43624 0.44862 0.45587 0.45793 Eigenvalues --- 0.46427 0.46580 0.46834 0.47180 0.48655 Eigenvalues --- 0.49454 0.50402 0.51554 0.51897 0.52208 Eigenvalues --- 0.53703 0.54081 0.54243 0.56163 0.57356 Eigenvalues --- 0.59811 0.65785 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.08320922D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45752 0.54248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 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2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13666 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0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 0.00000 0.00000 -0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 -0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 -0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 -0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 -0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 -0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07766 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00001 -0.00000 0.00001 -3.08474 D80 0.05716 0.00000 0.00001 -0.00000 0.00001 0.05717 D81 0.06736 0.00000 0.00001 -0.00000 0.00001 0.06737 D82 -3.07392 0.00000 0.00001 -0.00000 0.00001 -3.07391 D83 -3.13888 -0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.781612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190615 5.354107 7.722200 2 9 0 -0.344627 7.429118 1.436362 3 9 0 2.935292 10.161328 4.811831 4 8 0 2.705971 5.928592 5.037250 5 1 0 1.759627 5.737546 4.981071 6 7 0 5.192519 6.072631 1.650333 7 7 0 4.919212 8.139593 2.530211 8 7 0 4.746492 7.191472 3.479070 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085129 9.145827 15.957052 11 6 0 5.184446 7.418035 1.456077 12 6 0 4.908887 5.969449 2.936388 13 6 0 4.399286 7.547561 4.832453 14 6 0 2.894560 7.320996 5.129491 15 6 0 2.003236 8.103128 4.109753 16 6 0 1.188527 7.401934 3.214834 17 6 0 0.434565 8.117074 2.295690 18 6 0 0.418756 9.513224 2.279192 19 6 0 1.253081 10.205484 3.141731 20 6 0 2.035534 9.495649 4.013518 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191630 7.121819 7.591971 23 6 0 1.765935 5.502188 9.344346 24 6 0 1.638474 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087278 6.426582 12.139273 27 6 0 0.738362 6.892052 13.397493 28 6 0 0.568994 8.267555 13.606990 29 6 0 0.752895 9.169315 12.548698 30 6 0 1.101206 8.693362 11.295443 31 6 0 0.208373 8.751772 14.903174 32 1 0 5.385817 7.880658 0.499116 33 1 0 4.813285 5.058844 3.509636 34 1 0 1.163272 6.319340 3.177518 35 1 0 -0.289953 10.011566 1.617428 36 1 0 2.551168 8.921209 6.593091 37 1 0 1.619596 4.619118 9.951754 38 1 0 1.218477 5.359172 11.999973 39 1 0 0.597984 6.196833 14.217710 40 1 0 0.621721 10.233147 12.713733 41 1 0 1.244636 9.382796 10.471207 42 1 0 4.654369 8.595589 4.973356 43 1 0 4.976529 6.932576 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811408 5.704896 5.639821 4.204149 4.794877 7 N 6.493144 5.423033 3.637189 4.009015 4.664710 8 N 5.283235 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645063 4.748376 4.206355 4.260591 10 N 9.347135 14.624119 11.591813 11.721046 11.640088 11 C 7.244799 5.529119 4.883179 4.602833 5.194132 12 C 5.538199 5.655097 4.998421 3.044360 3.761960 13 C 4.247365 5.835424 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532690 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898540 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693461 22 C 1.772502 6.664724 4.185788 2.866172 2.986576 23 C 1.683341 8.408551 6.604443 4.429059 4.369622 24 C 2.562535 8.546220 6.069024 4.898914 4.877800 25 C 3.992492 9.772815 7.075508 6.358728 6.313710 26 C 4.677401 10.844709 8.429406 7.301157 7.222650 27 C 6.056671 12.022061 9.446071 8.642535 8.556403 28 C 6.763770 12.233637 9.302718 9.136623 9.067803 29 C 6.318064 11.301188 8.099756 8.410627 8.370157 30 C 5.010538 10.044412 6.896087 7.027390 7.002975 31 C 8.187783 13.542903 10.547897 10.561477 10.485231 32 H 8.292510 5.824114 5.459491 5.620213 6.150618 33 H 4.971043 6.043238 5.590877 2.744237 3.456961 34 H 4.758281 2.556754 4.535626 2.447694 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204163 3.376442 3.655251 37 H 2.416027 9.179661 7.672415 5.200701 5.096880 38 H 4.386846 10.877401 8.813486 7.142576 7.049894 39 H 6.740795 12.875166 10.471427 9.423185 9.320722 40 H 7.154150 11.660853 8.233943 9.044429 9.016614 41 H 4.968123 9.379287 5.957597 6.602645 6.610193 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654578 12.075056 16 C 4.499629 3.864047 3.573965 5.583781 12.923911 17 C 5.218655 4.490832 4.566163 6.621066 13.709895 18 C 5.917935 4.712110 5.055644 6.865625 13.692068 19 C 5.901179 4.252339 4.626228 6.160208 12.928501 20 C 5.221901 3.514924 3.597799 5.056104 12.135386 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958108 6.792559 2.305603 7.773701 24 C 8.859983 8.015756 6.988511 1.337404 6.858202 25 C 10.282706 9.326123 8.353180 2.437233 5.387201 26 C 11.269256 10.485809 9.432604 3.716300 4.831590 27 C 12.589946 11.710409 10.701863 4.858516 3.508415 28 C 13.006011 11.901085 11.008371 5.060241 2.592687 29 C 12.168569 10.899019 10.105386 4.217043 3.509945 30 C 10.799778 9.576697 8.754397 2.832152 4.831430 31 C 14.410319 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986995 34 H 4.316016 4.223673 3.700136 5.788182 13.147776 35 H 6.750836 5.610067 6.065015 7.792651 14.367194 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153801 8.852147 7.634798 3.342288 7.711081 38 H 11.109324 10.540520 9.402660 4.075719 5.629974 39 H 13.381485 12.611303 11.554992 5.821337 3.491206 40 H 12.672841 11.249690 10.561464 4.855652 3.492996 41 H 10.215223 8.837843 8.121261 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975274 43 H 3.976755 3.231227 2.076993 4.543462 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152510 5.610282 4.727246 5.849971 24 C 9.018857 7.590067 5.664523 4.791295 5.769107 25 C 10.383948 9.015166 6.985198 6.162139 7.046379 26 C 11.484791 9.975308 8.100346 7.294058 8.253664 27 C 12.753107 11.299522 9.337664 8.555293 9.451387 28 C 13.025697 11.746392 9.601148 8.841506 9.606331 29 C 12.072773 10.950248 8.687157 7.940255 8.597435 30 C 10.729046 9.580811 7.345776 6.566465 7.266097 31 C 14.400158 13.154471 10.974210 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864998 6.519947 5.672733 6.812818 38 H 11.451706 9.805108 8.141249 7.339042 8.390513 39 H 13.615662 12.079066 10.215548 9.441067 10.381690 40 H 12.469087 11.495886 9.143136 8.436062 8.970732 41 H 10.032694 9.047164 6.716803 5.958791 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499334 5.668192 6.089952 5.494953 4.297065 23 C 6.443085 7.635033 8.235271 7.801054 6.666194 24 C 6.553107 7.636258 8.005418 7.403244 6.311124 25 C 7.860049 8.854166 9.104441 8.441193 7.427831 26 C 8.978149 10.008992 10.353524 9.760295 8.737635 27 C 10.205350 11.173317 11.427568 10.790015 9.824478 28 C 10.446532 11.313100 11.397073 10.665140 9.782314 29 C 9.509701 10.311776 10.280694 9.477070 8.637185 30 C 8.183620 9.042791 9.079135 8.294130 7.385328 31 C 11.806779 12.625476 12.648675 11.896900 11.066909 32 H 5.022105 5.272425 5.523191 5.428419 5.116992 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301779 8.500313 9.179461 8.815795 7.695207 38 H 9.019558 10.118975 10.601381 10.097346 9.031140 39 H 11.084416 12.076779 12.391884 11.797278 10.820087 40 H 9.928047 10.632423 10.461316 9.592841 8.845141 41 H 7.522094 8.312481 8.234573 7.375507 6.506920 42 H 4.065621 5.020520 5.103038 4.185138 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597479 7.208648 8.652893 34 H 3.878788 4.603138 6.249856 6.590042 7.960236 35 H 6.019940 7.085482 9.179674 8.917383 9.955660 36 H 1.085201 2.089218 4.458216 3.868044 4.927862 37 H 4.835975 3.487020 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091713 43 H 2.764671 3.472124 5.189043 5.367205 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493399 13.745701 13.970249 12.973705 11.643842 33 H 9.498656 10.850593 11.413431 10.727878 9.359916 34 H 8.962718 10.244824 10.626504 9.803559 8.458163 35 H 11.200807 12.229420 12.146150 11.013155 9.865949 36 H 6.255099 7.328276 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293316 9.444747 9.557068 8.540285 7.252814 43 H 7.687955 8.939161 9.300271 8.493912 7.168933 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013307 5.238457 3.875789 0.000000 35 H 13.354642 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512440 5.832501 37 H 6.602039 10.685244 7.203742 6.999233 10.108702 38 H 4.578058 12.489769 9.224894 8.874721 11.476819 39 H 2.673830 14.627318 11.564023 11.055333 13.194989 40 H 2.675628 13.320198 11.360370 10.322332 11.135898 41 H 4.595037 10.901761 8.938416 7.911338 9.007758 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464815 10.376241 8.880162 43 H 3.312646 6.016616 7.648407 9.759185 9.028149 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661526 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989965543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000011 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2658 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000349 -0.000000048 -0.000000144 2 9 -0.000001354 0.000000861 0.000000634 3 9 0.000000125 -0.000000120 -0.000000101 4 8 -0.000000859 -0.000000079 -0.000000199 5 1 -0.000000948 0.000000176 0.000000031 6 7 -0.000001663 -0.000000541 -0.000000785 7 7 -0.000000925 -0.000000506 -0.000000679 8 7 -0.000000939 -0.000000502 -0.000000610 9 7 0.000000492 0.000000065 0.000000026 10 7 0.000002599 0.000000213 0.000000600 11 6 -0.000001376 -0.000000563 -0.000000731 12 6 -0.000001364 -0.000000558 -0.000000780 13 6 -0.000000531 -0.000000488 -0.000000550 14 6 -0.000000480 -0.000000094 -0.000000196 15 6 -0.000000586 0.000000162 0.000000028 16 6 -0.000000964 0.000000393 0.000000222 17 6 -0.000000980 0.000000662 0.000000437 18 6 -0.000000587 0.000000685 0.000000563 19 6 -0.000000311 0.000000116 0.000000279 20 6 -0.000000249 0.000000249 0.000000086 21 6 -0.000000030 -0.000000078 -0.000000132 22 6 0.000000042 -0.000000036 -0.000000002 23 6 0.000000062 -0.000000015 0.000000051 24 6 0.000000493 -0.000000021 0.000000155 25 6 0.000000943 0.000000074 0.000000224 26 6 0.000000980 0.000000071 0.000000243 27 6 0.000001409 0.000000124 0.000000321 28 6 0.000001804 0.000000137 0.000000413 29 6 0.000001766 0.000000127 0.000000418 30 6 0.000001341 0.000000111 0.000000305 31 6 0.000002241 0.000000181 0.000000515 32 1 -0.000001491 -0.000000561 -0.000000770 33 1 -0.000001463 -0.000000538 -0.000000734 34 1 -0.000001224 0.000000388 0.000000197 35 1 -0.000000674 0.000000805 0.000000707 36 1 0.000000254 -0.000000061 -0.000000038 37 1 -0.000000005 -0.000000007 0.000000039 38 1 0.000000684 0.000000031 0.000000141 39 1 0.000001433 0.000000115 0.000000326 40 1 0.000002078 0.000000163 0.000000478 41 1 0.000001321 0.000000098 0.000000285 42 1 -0.000000218 -0.000000537 -0.000000567 43 1 -0.000000497 -0.000000656 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000021 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= 4.37D-11 DEPred=-2.78D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -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 0.00325 0.00514 0.00626 0.00829 Eigenvalues --- 0.01140 0.01497 0.01524 0.01694 0.01795 Eigenvalues --- 0.01816 0.01853 0.01940 0.02026 0.02066 Eigenvalues --- 0.02078 0.02126 0.02132 0.02140 0.02173 Eigenvalues --- 0.02179 0.02191 0.02198 0.02205 0.02233 Eigenvalues --- 0.02340 0.02377 0.02428 0.02483 0.02507 Eigenvalues --- 0.02536 0.04059 0.04720 0.04961 0.05427 Eigenvalues --- 0.05601 0.06270 0.06665 0.07147 0.07345 Eigenvalues --- 0.07563 0.08458 0.09370 0.11480 0.12746 Eigenvalues --- 0.14870 0.15689 0.15838 0.15912 0.15964 Eigenvalues --- 0.16000 0.16006 0.16018 0.16040 0.16096 Eigenvalues --- 0.16208 0.16403 0.18715 0.20948 0.22029 Eigenvalues --- 0.22658 0.22911 0.23072 0.23614 0.23784 Eigenvalues --- 0.23935 0.24203 0.24304 0.24775 0.25013 Eigenvalues --- 0.25163 0.25366 0.25567 0.25880 0.26271 Eigenvalues --- 0.27469 0.28362 0.31813 0.33368 0.34352 Eigenvalues --- 0.34371 0.34753 0.34990 0.35246 0.35324 Eigenvalues --- 0.35358 0.35397 0.35449 0.35579 0.35823 Eigenvalues --- 0.35870 0.36056 0.36389 0.36668 0.39830 Eigenvalues --- 0.40497 0.40709 0.41253 0.41812 0.42405 Eigenvalues --- 0.43066 0.43760 0.44896 0.45596 0.45778 Eigenvalues --- 0.46386 0.46561 0.46828 0.47165 0.48676 Eigenvalues --- 0.49422 0.50496 0.51470 0.51747 0.52195 Eigenvalues --- 0.53738 0.54072 0.54271 0.56158 0.57362 Eigenvalues --- 0.59809 0.65877 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.02654142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92251578D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 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-0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 -0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08474 -0.00000 0.00000 -0.00001 -0.00001 -3.08474 D80 0.05717 -0.00000 0.00000 -0.00001 -0.00001 0.05716 D81 0.06737 -0.00000 0.00000 -0.00001 -0.00001 0.06736 D82 -3.07391 -0.00000 0.00000 -0.00001 -0.00001 -3.07392 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.408574D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354107 7.722201 2 9 0 -0.344629 7.429115 1.436365 3 9 0 2.935291 10.161328 4.811831 4 8 0 2.705973 5.928591 5.037250 5 1 0 1.759629 5.737545 4.981072 6 7 0 5.192519 6.072634 1.650332 7 7 0 4.919212 8.139595 2.530210 8 7 0 4.746492 7.191474 3.479069 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085130 9.145828 15.957051 11 6 0 5.184445 7.418037 1.456076 12 6 0 4.908887 5.969451 2.936386 13 6 0 4.399287 7.547563 4.832452 14 6 0 2.894562 7.320996 5.129491 15 6 0 2.003235 8.103127 4.109753 16 6 0 1.188527 7.401932 3.214836 17 6 0 0.434564 8.117071 2.295691 18 6 0 0.418753 9.513221 2.279193 19 6 0 1.253079 10.205482 3.141731 20 6 0 2.035533 9.495649 4.013518 21 6 0 2.541454 7.843361 6.467348 22 6 0 2.191631 7.121819 7.591971 23 6 0 1.765937 5.502187 9.344346 24 6 0 1.638475 6.848870 9.729040 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087270 6.426582 12.139271 27 6 0 0.738353 6.892052 13.397491 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752902 9.169316 12.548699 30 6 0 1.101213 8.693362 11.295444 31 6 0 0.208372 8.751773 14.903173 32 1 0 5.385815 7.880661 0.499115 33 1 0 4.813287 5.058846 3.509635 34 1 0 1.163273 6.319338 3.177520 35 1 0 -0.289956 10.011563 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619599 4.619118 9.951755 38 1 0 1.218463 5.359171 11.999971 39 1 0 0.597970 6.196833 14.217707 40 1 0 0.621733 10.233149 12.713735 41 1 0 1.244649 9.382797 10.471209 42 1 0 4.654369 8.595590 4.973355 43 1 0 4.976530 6.932577 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704895 5.639820 4.204150 4.794878 7 N 6.493145 5.423034 3.637188 4.009015 4.664711 8 N 5.283236 5.490776 3.725149 2.861209 3.645720 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347135 14.624116 11.591813 11.721046 11.640088 11 C 7.244800 5.529120 4.883178 4.602833 5.194133 12 C 5.538200 5.655096 4.998421 3.044360 3.761961 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664724 4.185789 2.866172 2.986576 23 C 1.683341 8.408550 6.604444 4.429059 4.369622 24 C 2.562535 8.546219 6.069025 4.898915 4.877799 25 C 3.992492 9.772813 7.075508 6.358728 6.313709 26 C 4.677402 10.844705 8.429407 7.301158 7.222649 27 C 6.056671 12.022056 9.446072 8.642535 8.556401 28 C 6.763771 12.233634 9.302718 9.136623 9.067802 29 C 6.318064 11.301188 8.099756 8.410627 8.370157 30 C 5.010538 10.044413 6.896086 7.027390 7.002975 31 C 8.187783 13.542901 10.547897 10.561477 10.485230 32 H 8.292510 5.824115 5.459489 5.620213 6.150619 33 H 4.971045 6.043237 5.590877 2.744237 3.456962 34 H 4.758280 2.556754 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179660 7.672416 5.200701 5.096879 38 H 4.386847 10.877394 8.813488 7.142577 7.049891 39 H 6.740795 12.875160 10.471428 9.423186 9.320720 40 H 7.154150 11.660855 8.233942 9.044429 9.016614 41 H 4.968123 9.379291 5.957596 6.602645 6.610194 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882249 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555717 14.364400 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654577 12.075055 16 C 4.499629 3.864048 3.573965 5.583781 12.923909 17 C 5.218655 4.490832 4.566163 6.621065 13.709893 18 C 5.917935 4.712110 5.055644 6.865624 13.692066 19 C 5.901178 4.252338 4.626227 6.160207 12.928499 20 C 5.221900 3.514923 3.597799 5.056103 12.135385 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441844 7.958109 6.792560 2.305603 7.773701 24 C 8.859984 8.015757 6.988512 1.337405 6.858202 25 C 10.282707 9.326123 8.353181 2.437233 5.387201 26 C 11.269259 10.485811 9.432607 3.716300 4.831590 27 C 12.589948 11.710411 10.701866 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168568 10.899017 10.105385 4.217043 3.509945 30 C 10.799778 9.576695 8.754396 2.832152 4.831430 31 C 14.410320 13.253565 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573029 13.986997 34 H 4.316016 4.223673 3.700137 5.788181 13.147774 35 H 6.750835 5.610068 6.065015 7.792650 14.367191 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153803 8.852148 7.634799 3.342289 7.711082 38 H 11.109328 10.540524 9.402664 4.075720 5.629974 39 H 13.381489 12.611306 11.554995 5.821337 3.491205 40 H 12.672839 11.249687 10.561462 4.855651 3.492996 41 H 10.215221 8.837840 8.121258 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543463 11.802762 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791066 2.563593 1.563987 0.000000 16 C 4.365874 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004232 4.741153 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105577 5.599202 4.452157 3.868580 2.433043 20 C 4.557699 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622748 23 C 8.808035 7.152512 5.610283 4.727247 5.849971 24 C 9.018858 7.590068 5.664524 4.791295 5.769107 25 C 10.383949 9.015168 6.985199 6.162139 7.046378 26 C 11.484794 9.975311 8.100349 7.294059 8.253663 27 C 12.753109 11.299525 9.337667 8.555294 9.451386 28 C 13.025697 11.746394 9.601149 8.841506 9.606331 29 C 12.072772 10.950247 8.687156 7.940254 8.597435 30 C 10.729044 9.580810 7.345775 6.566465 7.266097 31 C 14.400158 13.154473 10.974211 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629052 7.865000 6.519948 5.672734 6.812818 38 H 11.451710 9.805113 8.141254 7.339043 8.390512 39 H 13.615665 12.079070 10.215552 9.441067 10.381689 40 H 12.469084 11.495885 9.143134 8.436061 8.970732 41 H 10.032691 9.047162 6.716800 5.958791 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005417 7.403243 6.311124 25 C 7.860048 8.854164 9.104440 8.441192 7.427831 26 C 8.978146 10.008988 10.353521 9.760292 8.737634 27 C 10.205347 11.173313 11.427564 10.790013 9.824477 28 C 10.446530 11.313098 11.397071 10.665138 9.782314 29 C 9.509701 10.311776 10.280694 9.477070 8.637184 30 C 8.183621 9.042792 9.079135 8.294131 7.385328 31 C 11.806778 12.625474 12.648673 11.896899 11.066908 32 H 5.022106 5.272425 5.523191 5.428418 5.116991 33 H 4.326181 5.477191 6.377097 6.268835 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301778 8.500312 9.179460 8.815794 7.695207 38 H 9.019555 10.118970 10.601376 10.097343 9.031139 39 H 11.084413 12.076775 12.391879 11.797274 10.820086 40 H 9.928047 10.632424 10.461317 9.592842 8.845140 41 H 7.522096 8.312484 8.234576 7.375509 6.506920 42 H 4.065621 5.020521 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014923 11.361003 33 H 4.654333 5.272040 6.597480 7.208649 8.652894 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019940 7.085481 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091714 43 H 2.764672 3.472125 5.189044 5.367206 6.681822 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493401 13.745703 13.970249 12.973704 11.643840 33 H 9.498659 10.850596 11.413432 10.727878 9.359916 34 H 8.962715 10.244822 10.626503 9.803559 8.458164 35 H 11.200803 12.229416 12.146147 11.013154 9.865949 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293319 9.444749 9.557068 8.540283 7.252812 43 H 7.687960 8.939165 9.300272 8.493911 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831822 4.165772 0.000000 34 H 12.013306 5.238458 3.875789 0.000000 35 H 13.354638 6.164880 7.358867 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832501 37 H 6.602040 10.685245 7.203743 6.999232 10.108701 38 H 4.578058 12.489772 9.224899 8.874717 11.476813 39 H 2.673830 14.627321 11.564027 11.055330 13.194983 40 H 2.675628 13.320195 11.360369 10.322334 11.135899 41 H 4.595037 10.901758 8.938414 7.911340 9.007761 42 H 10.880835 4.589658 3.830965 4.538072 6.141137 43 H 10.675099 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464820 10.376245 8.880159 43 H 3.312646 6.016618 7.648414 9.759190 9.028146 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661522 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989810292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1992 736. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 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 -0.000000404 0.000000027 0.000000065 2 9 -0.000001379 0.000000808 0.000000586 3 9 0.000000223 -0.000000023 0.000000006 4 8 -0.000000903 -0.000000059 -0.000000197 5 1 -0.000000910 0.000000171 0.000000012 6 7 -0.000001658 -0.000000492 -0.000000795 7 7 -0.000000922 -0.000000487 -0.000000697 8 7 -0.000000942 -0.000000493 -0.000000596 9 7 0.000000507 -0.000000128 0.000000024 10 7 0.000002604 0.000000203 0.000000577 11 6 -0.000001372 -0.000000625 -0.000000729 12 6 -0.000001366 -0.000000579 -0.000000804 13 6 -0.000000528 -0.000000468 -0.000000504 14 6 -0.000000568 -0.000000081 -0.000000032 15 6 -0.000000420 -0.000000095 0.000000183 16 6 -0.000000962 0.000000387 0.000000186 17 6 -0.000001037 0.000000591 0.000000437 18 6 -0.000000802 0.000000241 0.000000349 19 6 -0.000000301 0.000001216 0.000000264 20 6 -0.000000173 -0.000000199 0.000000170 21 6 -0.000000100 -0.000000151 0.000000064 22 6 0.000000085 0.000000042 -0.000000094 23 6 0.000000115 -0.000000008 -0.000000152 24 6 0.000000515 0.000000118 0.000000014 25 6 0.000000949 0.000000054 0.000000210 26 6 0.000000990 0.000000065 0.000000217 27 6 0.000001417 0.000000102 0.000000313 28 6 0.000001814 0.000000099 0.000000383 29 6 0.000001768 0.000000149 0.000000388 30 6 0.000001347 0.000000098 0.000000281 31 6 0.000002218 0.000000219 0.000000604 32 1 -0.000001493 -0.000000558 -0.000000762 33 1 -0.000001466 -0.000000539 -0.000000727 34 1 -0.000001228 0.000000398 0.000000201 35 1 -0.000000679 0.000000849 0.000000681 36 1 0.000000260 -0.000000157 -0.000000063 37 1 0.000000007 0.000000065 -0.000000003 38 1 0.000000692 0.000000057 0.000000148 39 1 0.000001444 0.000000117 0.000000331 40 1 0.000002065 0.000000171 0.000000478 41 1 0.000001305 0.000000087 0.000000298 42 1 -0.000000212 -0.000000553 -0.000000582 43 1 -0.000000501 -0.000000642 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002604 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000065 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -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 --- 0.00043 0.00308 0.00513 0.00598 0.00827 Eigenvalues --- 0.01126 0.01491 0.01524 0.01692 0.01793 Eigenvalues --- 0.01809 0.01833 0.01945 0.02025 0.02066 Eigenvalues --- 0.02077 0.02126 0.02132 0.02142 0.02172 Eigenvalues --- 0.02180 0.02190 0.02199 0.02206 0.02236 Eigenvalues --- 0.02334 0.02377 0.02430 0.02482 0.02508 Eigenvalues --- 0.02538 0.04055 0.04720 0.04953 0.05410 Eigenvalues --- 0.05604 0.06288 0.06661 0.07111 0.07327 Eigenvalues --- 0.07578 0.08458 0.09381 0.11833 0.12749 Eigenvalues --- 0.14782 0.15676 0.15820 0.15911 0.15958 Eigenvalues --- 0.15999 0.16006 0.16018 0.16044 0.16102 Eigenvalues --- 0.16230 0.16407 0.18572 0.21015 0.22028 Eigenvalues --- 0.22653 0.22935 0.23068 0.23632 0.23784 Eigenvalues --- 0.23944 0.24224 0.24325 0.24762 0.25008 Eigenvalues --- 0.25166 0.25359 0.25569 0.25880 0.26296 Eigenvalues --- 0.27478 0.28368 0.31875 0.33291 0.34352 Eigenvalues --- 0.34434 0.34780 0.34990 0.35252 0.35324 Eigenvalues --- 0.35357 0.35397 0.35449 0.35580 0.35824 Eigenvalues --- 0.35861 0.36043 0.36379 0.36705 0.39800 Eigenvalues --- 0.40594 0.40908 0.41248 0.41820 0.42399 Eigenvalues --- 0.42976 0.43735 0.44746 0.45564 0.45809 Eigenvalues --- 0.46380 0.46570 0.46821 0.47167 0.48661 Eigenvalues --- 0.49771 0.50418 0.51497 0.51746 0.52204 Eigenvalues --- 0.53899 0.54135 0.54276 0.56386 0.57570 Eigenvalues --- 0.59779 0.65775 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.20536558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.33071070D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00001 0.00001 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07377 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12868 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 -0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00001 -0.00001 3.08068 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 -0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04216 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 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0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08251 D66 -3.00769 -0.00000 0.00000 -0.00001 -0.00001 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00001 -0.00001 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13064 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D79 -3.08474 0.00000 0.00000 0.00011 0.00011 -3.08464 D80 0.05716 0.00000 0.00000 0.00010 0.00010 0.05727 D81 0.06736 0.00000 0.00000 0.00011 0.00011 0.06747 D82 -3.07392 0.00000 0.00000 0.00011 0.00011 -3.07381 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13601 D94 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.286615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190569 5.354112 7.722191 2 9 0 -0.344596 7.429163 1.436313 3 9 0 2.935299 10.161331 4.811840 4 8 0 2.705930 5.928597 5.037244 5 1 0 1.759584 5.737562 4.981058 6 7 0 5.192520 6.072599 1.650359 7 7 0 4.919227 8.139566 2.530229 8 7 0 4.746484 7.191450 3.479088 9 7 0 1.871234 7.726632 8.747199 10 7 0 -0.085088 9.145808 15.957073 11 6 0 5.184464 7.418002 1.456100 12 6 0 4.908871 5.969423 2.936410 13 6 0 4.399268 7.547546 4.832466 14 6 0 2.894536 7.320999 5.129489 15 6 0 2.003233 8.103143 4.109740 16 6 0 1.188532 7.401958 3.214808 17 6 0 0.434591 8.117109 2.295653 18 6 0 0.418799 9.513259 2.279156 19 6 0 1.253117 10.205510 3.141709 20 6 0 2.035548 9.495664 4.013509 21 6 0 2.541426 7.843366 6.467344 22 6 0 2.191599 7.121824 7.591966 23 6 0 1.765903 5.502192 9.344339 24 6 0 1.638457 6.848876 9.729038 25 6 0 1.271394 7.318901 11.074011 26 6 0 1.087393 6.426588 12.139300 27 6 0 0.738488 6.892053 13.397525 28 6 0 0.569013 8.267546 13.607003 29 6 0 0.752797 9.169301 12.548686 30 6 0 1.101098 8.693353 11.295426 31 6 0 0.208405 8.751757 14.903191 32 1 0 5.385852 7.880621 0.499140 33 1 0 4.813252 5.058820 3.509660 34 1 0 1.163267 6.319365 3.177490 35 1 0 -0.289891 10.011610 1.617379 36 1 0 2.551148 8.921213 6.593089 37 1 0 1.619552 4.619124 9.951747 38 1 0 1.218685 5.359187 12.000016 39 1 0 0.598204 6.196838 14.217762 40 1 0 0.621540 10.233125 12.713705 41 1 0 1.244438 9.382783 10.471170 42 1 0 4.654361 8.595570 4.973370 43 1 0 4.976496 6.932555 5.527005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088382 0.000000 3 F 5.668697 5.442117 0.000000 4 O 2.793666 4.952183 4.244933 0.000000 5 H 2.801177 4.455817 4.580466 0.967069 0.000000 6 N 6.811393 5.704887 5.639835 4.204147 4.794878 7 N 6.493134 5.423021 3.637204 4.009014 4.664711 8 N 5.283222 5.490768 3.725160 2.861208 3.645720 9 N 2.604126 7.645094 4.748373 4.206354 4.260597 10 N 9.347131 14.624182 11.591819 11.721045 11.640097 11 C 7.244788 5.529107 4.883195 4.602831 5.194133 12 C 5.538183 5.655090 4.998432 3.044359 3.761962 13 C 4.247353 5.835419 2.995915 2.351664 3.204068 14 C 3.329612 4.913575 2.858330 1.408142 1.953821 15 C 4.543354 3.621293 2.365973 2.466312 2.532692 16 C 5.051164 2.348247 3.635360 2.791875 2.493182 17 C 6.337580 1.348654 4.094335 4.179101 3.824820 18 C 7.075613 2.374155 3.628672 5.068315 4.832584 19 C 6.737632 3.628935 2.370869 4.898540 4.858216 20 C 5.561547 4.071541 1.374772 3.771129 3.890454 21 C 2.809649 5.814805 2.875551 2.395535 2.693461 22 C 1.772503 6.664744 4.185785 2.866170 2.986580 23 C 1.683340 8.408585 6.604439 4.429057 4.369629 24 C 2.562534 8.546258 6.069020 4.898913 4.877807 25 C 3.992490 9.772861 7.075506 6.358726 6.313718 26 C 4.677398 10.844800 8.429397 7.301155 7.222674 27 C 6.056668 12.022153 9.446066 8.642533 8.556424 28 C 6.763768 12.233694 9.302721 9.136622 9.067811 29 C 6.318062 11.301203 8.099767 8.410627 8.370151 30 C 5.010537 10.044417 6.896096 7.027389 7.002966 31 C 8.187780 13.542964 10.547902 10.561476 10.485239 32 H 8.292499 5.824100 5.459508 5.620211 6.150619 33 H 4.971024 6.043235 5.590885 2.744236 3.456963 34 H 4.758295 2.556755 4.535625 2.447692 1.986693 35 H 8.069306 2.589364 4.541899 6.110762 5.812243 36 H 3.758869 6.099499 2.204159 3.376442 3.655249 37 H 2.416028 9.179696 7.672412 5.200700 5.096888 38 H 4.386841 10.877522 8.813469 7.142571 7.049930 39 H 6.740791 12.875285 10.471418 9.423183 9.320753 40 H 7.154149 11.660841 8.233961 9.044429 9.016599 41 H 4.968123 9.379249 5.957615 6.602645 6.610169 42 H 4.912570 6.233847 2.330852 3.303515 4.067924 43 H 3.882230 6.730111 3.886250 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008240 6.936245 6.025486 0.000000 10 N 15.555701 14.364395 13.522712 7.604179 0.000000 11 C 1.359379 1.320893 2.082218 8.014542 15.525197 12 C 1.320996 2.207852 1.346929 6.788247 14.302682 13 C 3.595903 2.433339 1.441873 4.663493 12.100445 14 C 4.352422 3.394934 2.484013 3.781470 11.377375 15 C 4.510345 3.316504 2.958772 4.654590 12.075079 16 C 4.499624 3.864039 3.573959 5.583803 12.923949 17 C 5.218650 4.490823 4.566156 6.621092 13.709949 18 C 5.917934 4.712104 5.055640 6.865653 13.692127 19 C 5.901183 4.252340 4.626229 6.160229 12.928546 20 C 5.221908 3.514929 3.597803 5.056115 12.135412 21 C 5.776440 4.608964 3.770538 2.379186 9.932265 22 C 6.738627 5.839258 4.842319 1.342755 8.902518 23 C 8.441825 7.958096 6.792543 2.305603 7.773696 24 C 8.859968 8.015746 6.988496 1.337404 6.858201 25 C 10.282690 9.326114 8.353165 2.437234 5.387200 26 C 11.269217 10.485776 9.432563 3.716298 4.831590 27 C 12.589909 11.710380 10.701826 4.858515 3.508415 28 C 13.005996 11.901078 11.008356 5.060243 2.592687 29 C 12.168575 10.899035 10.105397 4.217048 3.509944 30 C 10.799787 9.576715 8.754410 2.832157 4.831429 31 C 14.410304 13.253559 12.391080 6.458492 1.162790 32 H 2.152121 2.100027 3.124714 8.966980 16.446263 33 H 2.151416 3.234425 2.133893 6.573014 13.986969 34 H 4.316005 4.223661 3.700127 5.788202 13.147811 35 H 6.750831 5.610058 6.065009 7.792684 14.367268 36 H 6.286655 4.767138 4.184326 2.555288 9.730590 37 H 9.153783 8.852135 7.634782 3.342288 7.711070 38 H 11.109263 10.540464 9.402594 4.075713 5.629975 39 H 13.381435 12.611260 11.554939 5.821335 3.491205 40 H 12.672863 11.249724 10.561492 4.855658 3.492996 41 H 10.215252 8.837885 8.121299 2.471393 5.649684 42 H 4.206828 2.499406 2.052540 4.768924 11.975261 43 H 3.976754 3.231226 2.076993 4.543441 11.802730 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270153 1.550408 0.000000 15 C 4.198983 3.791068 2.563592 1.563987 0.000000 16 C 4.365866 3.996322 3.598172 2.565737 1.398679 17 C 4.873900 5.004229 4.741148 3.836110 2.398280 18 C 5.270587 5.757734 5.121284 4.365739 2.801767 19 C 5.105582 5.599207 4.452156 3.868582 2.433044 20 C 4.557707 4.674452 3.170651 2.590838 1.396216 21 C 5.681475 4.645854 2.492371 1.478990 2.432166 22 C 6.833288 5.512332 3.559478 2.568577 3.622757 23 C 8.808020 7.152490 5.610266 4.727244 5.849983 24 C 9.018846 7.590049 5.664507 4.791293 5.769121 25 C 10.383938 9.015148 6.985182 6.162138 7.046396 26 C 11.484758 9.975263 8.100301 7.294052 8.253692 27 C 12.753077 11.299481 9.337624 8.555289 9.451416 28 C 13.025688 11.746373 9.601132 8.841507 9.606352 29 C 12.072787 10.950252 8.687168 7.940261 8.597446 30 C 10.729060 9.580818 7.345791 6.566472 7.266104 31 C 14.400151 13.154452 10.974195 10.236583 10.960871 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510013 3.769632 3.836545 2.794792 2.180940 35 H 6.059816 6.716118 6.196500 5.451135 3.887484 36 H 5.965120 5.257683 2.898673 2.195615 2.671417 37 H 9.629037 7.864978 6.519932 5.672732 6.812830 38 H 11.451651 9.805041 8.141179 7.339028 8.390546 39 H 13.615618 12.079010 10.215492 9.441059 10.381725 40 H 12.469117 11.495907 9.143167 8.436073 8.970737 41 H 10.032730 9.047194 6.716847 5.958804 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831399 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434240 1.396337 0.000000 19 C 2.805248 2.397335 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550233 4.681527 4.983473 4.277769 3.001218 22 C 4.499348 5.668210 6.089970 5.494966 4.297072 23 C 6.443107 7.635061 8.235300 7.801074 6.666204 24 C 6.553131 7.636290 8.005451 7.403268 6.311137 25 C 7.860079 8.854205 9.104483 8.441224 7.427848 26 C 8.978204 10.009066 10.353598 9.760346 8.737661 27 C 10.205404 11.173392 11.427644 10.790069 9.824506 28 C 10.446567 11.313148 11.397126 10.665180 9.782338 29 C 9.509713 10.311791 10.280715 9.477091 8.637199 30 C 8.183626 9.042798 9.079146 8.294144 7.385338 31 C 11.806816 12.625528 12.648732 11.896944 11.066934 32 H 5.022098 5.272416 5.523186 5.428423 5.117000 33 H 4.326180 5.477190 6.377098 6.268840 5.258810 34 H 1.083531 2.130841 3.400322 3.887347 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946852 4.857402 4.848448 3.904654 2.692596 37 H 7.301801 8.500342 9.179489 8.815815 7.695218 38 H 9.019629 10.119071 10.601474 10.097407 9.031169 39 H 11.084485 12.076875 12.391980 11.797343 10.820120 40 H 9.928043 10.632417 10.461316 9.592849 8.845151 41 H 7.522074 8.312453 8.234549 7.375497 6.506919 42 H 4.065614 5.020513 5.103031 4.185133 2.930816 43 H 4.462652 5.698570 6.162885 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789411 2.423889 0.000000 24 C 3.527466 2.224307 1.406340 0.000000 25 C 4.807227 3.606973 2.556704 1.471262 0.000000 26 C 6.024330 4.730842 3.021041 2.508258 1.401755 27 C 7.223780 5.989060 4.406315 3.777513 2.421756 28 C 7.419236 6.334519 5.220156 4.265553 2.794514 29 C 6.476111 5.552601 4.974124 3.757550 2.422310 30 C 5.109540 4.168274 3.798975 2.478794 1.402549 31 C 8.799527 7.748790 6.624674 5.695425 4.224410 32 H 6.611475 7.815831 9.848782 10.014913 11.360995 33 H 4.654330 5.272028 6.597454 7.208626 8.652869 34 H 3.878794 4.603152 6.249878 6.590067 7.960265 35 H 6.019950 7.085503 9.179709 8.917423 9.955712 36 H 1.085200 2.089218 4.458216 3.868044 4.927864 37 H 4.835975 3.487021 1.081745 2.240926 2.944399 38 H 6.207355 4.846066 2.715238 2.748222 2.168119 39 H 8.158195 6.877186 5.059279 4.653593 3.405199 40 H 6.958013 6.194957 5.919791 4.625528 3.406407 41 H 4.481362 3.781384 4.074391 2.669588 2.150292 42 H 2.694859 3.885122 6.084206 5.896016 7.091698 43 H 2.764666 3.472108 5.189016 5.367176 6.681790 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430349 1.402489 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493370 13.745676 13.970244 12.973721 11.643858 33 H 9.498605 10.850545 11.413405 10.727877 9.359918 34 H 8.962773 10.244879 10.626537 9.803567 8.458166 35 H 11.200898 12.229516 12.146216 11.013181 9.865964 36 H 6.255093 7.328272 7.317863 6.226134 4.926107 37 H 2.887128 4.220884 5.270247 5.310317 4.321297 38 H 1.084427 2.129154 3.385710 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412339 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293269 9.444704 9.557054 8.540303 7.252836 43 H 7.687884 8.939096 9.300240 8.493919 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331064 0.000000 33 H 12.831795 4.165772 0.000000 34 H 12.013341 5.238444 3.875784 0.000000 35 H 13.354712 6.164870 7.358866 4.263599 0.000000 36 H 8.635679 6.801073 5.435322 4.512443 5.832509 37 H 6.602029 10.685231 7.203718 6.999256 10.108738 38 H 4.578059 12.489718 9.224819 8.874796 11.476934 39 H 2.673830 14.627279 11.563960 11.055403 13.195108 40 H 2.675627 13.320231 11.360385 10.322325 11.135899 41 H 4.595037 10.901797 8.938440 7.911315 9.007731 42 H 10.880822 4.589658 3.830965 4.538065 6.141129 43 H 10.675067 5.132819 2.758118 4.520723 7.245729 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610472 2.214451 0.000000 39 H 8.328977 4.661675 2.450521 0.000000 40 H 6.550301 6.335728 4.961976 4.307476 0.000000 41 H 4.118258 4.806554 4.304342 4.960324 2.477912 42 H 2.674517 7.057368 8.464739 10.376181 8.880204 43 H 3.312644 6.016592 7.648300 9.759097 9.028182 41 42 43 41 H 0.000000 42 H 6.517138 0.000000 43 H 6.661579 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149026 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5985965110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000102 0.000057 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1904 1860. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000136 -0.000000204 2 9 -0.000001337 0.000000874 0.000000617 3 9 -0.000000008 -0.000000253 -0.000000248 4 8 -0.000000802 -0.000000192 -0.000000173 5 1 -0.000000994 0.000000192 0.000000039 6 7 -0.000001639 -0.000000617 -0.000000811 7 7 -0.000000955 -0.000000530 -0.000000677 8 7 -0.000000888 -0.000000618 -0.000000681 9 7 0.000000482 0.000000073 -0.000000009 10 7 0.000002606 0.000000217 0.000000606 11 6 -0.000001389 -0.000000431 -0.000000731 12 6 -0.000001422 -0.000000473 -0.000000670 13 6 -0.000000609 -0.000000544 -0.000000534 14 6 -0.000000442 0.000000141 -0.000000383 15 6 -0.000000556 0.000000114 0.000000135 16 6 -0.000000935 0.000000468 0.000000234 17 6 -0.000001027 0.000000602 0.000000385 18 6 -0.000000481 0.000000860 0.000000632 19 6 -0.000000237 -0.000000281 0.000000421 20 6 -0.000000203 0.000000589 0.000000052 21 6 0.000000008 -0.000000057 -0.000000365 22 6 -0.000000026 -0.000000042 0.000000246 23 6 0.000000116 0.000000068 0.000000030 24 6 0.000000440 -0.000000084 0.000000366 25 6 0.000000961 0.000000122 0.000000138 26 6 0.000000981 0.000000088 0.000000146 27 6 0.000001381 0.000000130 0.000000348 28 6 0.000001827 0.000000136 0.000000375 29 6 0.000001785 0.000000143 0.000000424 30 6 0.000001377 0.000000017 0.000000290 31 6 0.000002205 0.000000198 0.000000578 32 1 -0.000001484 -0.000000568 -0.000000803 33 1 -0.000001468 -0.000000515 -0.000000740 34 1 -0.000001257 0.000000369 0.000000192 35 1 -0.000000738 0.000000799 0.000000703 36 1 0.000000245 -0.000000008 -0.000000007 37 1 -0.000000037 -0.000000038 0.000000035 38 1 0.000000671 0.000000009 0.000000159 39 1 0.000001420 0.000000100 0.000000337 40 1 0.000002096 0.000000161 0.000000489 41 1 0.000001334 0.000000108 0.000000295 42 1 -0.000000196 -0.000000530 -0.000000557 43 1 -0.000000459 -0.000000663 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000062 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= 2.14D-11 DEPred=-1.29D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -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 --- 0.00040 0.00339 0.00516 0.00629 0.00815 Eigenvalues --- 0.01132 0.01488 0.01520 0.01695 0.01796 Eigenvalues --- 0.01800 0.01831 0.01935 0.02037 0.02066 Eigenvalues --- 0.02082 0.02126 0.02133 0.02140 0.02173 Eigenvalues --- 0.02181 0.02192 0.02200 0.02208 0.02237 Eigenvalues --- 0.02350 0.02378 0.02431 0.02481 0.02506 Eigenvalues --- 0.02532 0.04052 0.04717 0.04974 0.05392 Eigenvalues --- 0.05580 0.06291 0.06664 0.07174 0.07335 Eigenvalues --- 0.07560 0.08459 0.09359 0.11500 0.12745 Eigenvalues --- 0.14950 0.15650 0.15802 0.15909 0.15962 Eigenvalues --- 0.15999 0.16006 0.16021 0.16040 0.16096 Eigenvalues --- 0.16202 0.16375 0.18646 0.20912 0.22034 Eigenvalues --- 0.22660 0.22916 0.23065 0.23576 0.23774 Eigenvalues --- 0.23932 0.24217 0.24305 0.24752 0.25009 Eigenvalues --- 0.25161 0.25359 0.25580 0.25883 0.26284 Eigenvalues --- 0.27455 0.28375 0.31795 0.33303 0.34344 Eigenvalues --- 0.34360 0.34738 0.34990 0.35247 0.35325 Eigenvalues --- 0.35359 0.35405 0.35450 0.35581 0.35824 Eigenvalues --- 0.35867 0.36049 0.36271 0.36619 0.39798 Eigenvalues --- 0.40529 0.40781 0.41277 0.41812 0.42404 Eigenvalues --- 0.43032 0.43763 0.44822 0.45576 0.45784 Eigenvalues --- 0.46351 0.46579 0.46834 0.47161 0.48638 Eigenvalues --- 0.49579 0.50661 0.51582 0.51724 0.52196 Eigenvalues --- 0.53717 0.54051 0.54245 0.56257 0.57539 Eigenvalues --- 0.59796 0.65772 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.26140283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34444 0.65556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 -0.00000 -0.00000 0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 -0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 -0.00000 0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 0.00000 2.23426 A52 1.99531 -0.00000 -0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 -0.00000 0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 -0.00000 0.00000 2.12248 A56 2.08022 -0.00000 -0.00000 0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 -0.00000 0.00000 -0.00000 2.08048 A58 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08068 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 D4 3.13665 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-3.12979 D41 2.00236 0.00000 0.00000 -0.00000 0.00000 2.00236 D42 -1.08528 -0.00000 0.00000 -0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00001 0.00000 0.00001 -2.18295 D44 1.01259 0.00000 0.00000 -0.00000 0.00000 1.01260 D45 0.11155 -0.00000 -0.00001 -0.00000 -0.00001 0.11154 D46 -3.02600 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93250 -0.00000 -0.00001 -0.00000 -0.00001 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00001 1.21313 D49 2.25162 -0.00000 -0.00001 -0.00000 -0.00001 2.25161 D50 -0.88593 -0.00000 -0.00001 -0.00000 -0.00001 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13908 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08332 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08251 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00001 -0.00000 0.00001 0.07765 D72 -3.12267 0.00000 0.00001 0.00000 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 -0.00000 0.00000 -3.06793 D74 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D75 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 0.00000 3.13524 D77 -3.13064 0.00000 -0.00001 0.00000 -0.00001 -3.13065 D78 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08464 -0.00000 -0.00007 -0.00000 -0.00007 -3.08471 D80 0.05727 -0.00000 -0.00007 -0.00000 -0.00007 0.05720 D81 0.06747 -0.00000 -0.00007 0.00000 -0.00007 0.06740 D82 -3.07381 -0.00000 -0.00007 -0.00000 -0.00007 -3.07388 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 -0.00001 0.00000 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13601 0.00000 0.00001 -0.00000 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.371743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190600 5.354109 7.722197 2 9 0 -0.344618 7.429131 1.436348 3 9 0 2.935295 10.161328 4.811834 4 8 0 2.705960 5.928593 5.037248 5 1 0 1.759615 5.737551 4.981066 6 7 0 5.192519 6.072622 1.650340 7 7 0 4.919217 8.139585 2.530216 8 7 0 4.746490 7.191466 3.479075 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085117 9.145821 15.957058 11 6 0 5.184451 7.418025 1.456084 12 6 0 4.908882 5.969441 2.936394 13 6 0 4.399282 7.547557 4.832457 14 6 0 2.894554 7.320997 5.129490 15 6 0 2.003235 8.103132 4.109750 16 6 0 1.188529 7.401941 3.214827 17 6 0 0.434572 8.117084 2.295680 18 6 0 0.418768 9.513234 2.279183 19 6 0 1.253091 10.205492 3.141726 20 6 0 2.035538 9.495653 4.013515 21 6 0 2.541446 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591970 23 6 0 1.765925 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087311 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568999 8.267553 13.606994 29 6 0 0.752866 9.169311 12.548694 30 6 0 1.101174 8.693359 11.295438 31 6 0 0.208382 8.751768 14.903179 32 1 0 5.385827 7.880648 0.499123 33 1 0 4.813275 5.058837 3.509643 34 1 0 1.163271 6.319347 3.177510 35 1 0 -0.289936 10.011578 1.617416 36 1 0 2.551163 8.921210 6.593091 37 1 0 1.619581 4.619120 9.951752 38 1 0 1.218538 5.359177 11.999986 39 1 0 0.598048 6.196835 14.217725 40 1 0 0.621668 10.233141 12.713724 41 1 0 1.244578 9.382793 10.471196 42 1 0 4.654368 8.595583 4.973360 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580466 0.967069 0.000000 6 N 6.811404 5.704892 5.639825 4.204149 4.794877 7 N 6.493142 5.423029 3.637193 4.009015 4.664710 8 N 5.283232 5.490774 3.725152 2.861209 3.645719 9 N 2.604125 7.645072 4.748375 4.206355 4.260594 10 N 9.347134 14.624137 11.591814 11.721045 11.640092 11 C 7.244796 5.529115 4.883183 4.602833 5.194131 12 C 5.538195 5.655094 4.998424 3.044360 3.761960 13 C 4.247362 5.835423 2.995912 2.351664 3.204067 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737623 3.628934 2.370869 4.898540 4.858214 20 C 5.561542 4.071541 1.374772 3.771129 3.890453 21 C 2.809649 5.814799 2.875553 2.395535 2.693461 22 C 1.772502 6.664730 4.185787 2.866171 2.986578 23 C 1.683341 8.408560 6.604441 4.429058 4.369625 24 C 2.562535 8.546231 6.069022 4.898914 4.877803 25 C 3.992491 9.772827 7.075507 6.358727 6.313713 26 C 4.677401 10.844735 8.429403 7.301156 7.222658 27 C 6.056670 12.022087 9.446069 8.642534 8.556410 28 C 6.763770 12.233653 9.302719 9.136622 9.067806 29 C 6.318063 11.301191 8.099759 8.410627 8.370156 30 C 5.010538 10.044413 6.896089 7.027389 7.002973 31 C 8.187782 13.542921 10.547898 10.561477 10.485234 32 H 8.292507 5.824110 5.459495 5.620212 6.150617 33 H 4.971039 6.043236 5.590879 2.744237 3.456961 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069290 2.589364 4.541899 6.110762 5.812238 36 H 3.758869 6.099495 2.204161 3.376442 3.655251 37 H 2.416027 9.179669 7.672414 5.200700 5.096882 38 H 4.386845 10.877435 8.813481 7.142574 7.049905 39 H 6.740794 12.875200 10.471424 9.423184 9.320732 40 H 7.154149 11.660849 8.233948 9.044429 9.016610 41 H 4.968123 9.379275 5.957602 6.602645 6.610187 42 H 4.912577 6.233853 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025493 0.000000 10 N 15.555712 14.364398 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595904 2.433340 1.441873 4.663501 12.100456 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316504 2.958772 4.654581 12.075062 16 C 4.499627 3.864045 3.573963 5.583787 12.923921 17 C 5.218654 4.490829 4.566161 6.621073 13.709910 18 C 5.917935 4.712109 5.055643 6.865632 13.692084 19 C 5.901181 4.252340 4.626229 6.160213 12.928513 20 C 5.221903 3.514925 3.597800 5.056106 12.135393 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738632 5.839261 4.842325 1.342754 8.902517 23 C 8.441838 7.958105 6.792555 2.305603 7.773700 24 C 8.859978 8.015753 6.988507 1.337404 6.858202 25 C 10.282702 9.326120 8.353176 2.437233 5.387201 26 C 11.269245 10.485799 9.432592 3.716299 4.831590 27 C 12.589935 11.710401 10.701853 4.858516 3.508415 28 C 13.006007 11.901083 11.008367 5.060242 2.592687 29 C 12.168571 10.899023 10.105390 4.217045 3.509945 30 C 10.799781 9.576702 8.754401 2.832154 4.831430 31 C 14.410315 13.253563 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316012 4.223669 3.700133 5.788188 13.147786 35 H 6.750835 5.610065 6.065014 7.792659 14.367214 36 H 6.286652 4.767134 4.184325 2.555288 9.730586 37 H 9.153796 8.852144 7.634793 3.342288 7.711078 38 H 11.109307 10.540504 9.402641 4.075717 5.629975 39 H 13.381471 12.611290 11.554976 5.821336 3.491205 40 H 12.672848 11.249700 10.561473 4.855653 3.492996 41 H 10.215232 8.837855 8.121272 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975270 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365871 3.996324 3.598175 2.565737 1.398679 17 C 4.873905 5.004231 4.741151 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105580 5.599205 4.452158 3.868581 2.433044 20 C 4.557702 4.674449 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432162 22 C 6.833291 5.512338 3.559484 2.568577 3.622750 23 C 8.808030 7.152505 5.610278 4.727245 5.849974 24 C 9.018854 7.590062 5.664518 4.791294 5.769111 25 C 10.383945 9.015161 6.985194 6.162138 7.046383 26 C 11.484781 9.975295 8.100333 7.294056 8.253672 27 C 12.753098 11.299511 9.337652 8.555292 9.451395 28 C 13.025694 11.746387 9.601144 8.841506 9.606337 29 C 12.072777 10.950249 8.687160 7.940257 8.597438 30 C 10.729050 9.580813 7.345781 6.566467 7.266099 31 C 14.400156 13.154466 10.974206 10.236582 10.960855 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510021 3.769638 3.836549 2.794793 2.180940 35 H 6.059823 6.716121 6.196503 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519943 5.672733 6.812820 38 H 11.451690 9.805089 8.141229 7.339038 8.390522 39 H 13.615649 12.079050 10.215532 9.441064 10.381700 40 H 12.469096 11.495892 9.143146 8.436066 8.970733 41 H 10.032704 9.047173 6.716816 5.958795 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764667 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805247 2.397335 1.385387 0.000000 20 C 2.395613 2.722959 2.371110 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277764 3.001215 22 C 4.499338 5.668197 6.089956 5.494956 4.297066 23 C 6.443090 7.635039 8.235278 7.801059 6.666196 24 C 6.553113 7.636266 8.005426 7.403250 6.311127 25 C 7.860058 8.854176 9.104452 8.441200 7.427835 26 C 8.978164 10.009012 10.353544 9.760308 8.737641 27 C 10.205365 11.173338 11.427589 10.790030 9.824486 28 C 10.446542 11.313113 11.397087 10.665150 9.782321 29 C 9.509704 10.311779 10.280699 9.477075 8.637188 30 C 8.183621 9.042792 9.079137 8.294133 7.385330 31 C 11.806790 12.625491 12.648690 11.896912 11.066916 32 H 5.022103 5.272422 5.523190 5.428421 5.116994 33 H 4.326180 5.477191 6.377098 6.268838 5.258807 34 H 1.083531 2.130841 3.400322 3.887347 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904650 2.692594 37 H 7.301784 8.500319 9.179467 8.815799 7.695209 38 H 9.019579 10.119002 10.601407 10.097363 9.031148 39 H 11.084436 12.076806 12.391910 11.797296 10.820096 40 H 9.928045 10.632420 10.461314 9.592842 8.845143 41 H 7.522088 8.312472 8.234564 7.375503 6.506919 42 H 4.065619 5.020519 5.103037 4.185137 2.930819 43 H 4.462654 5.698572 6.162888 5.501403 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789411 2.423889 0.000000 24 C 3.527466 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552599 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815833 9.848791 10.014919 11.361000 33 H 4.654332 5.272036 6.597472 7.208642 8.652886 34 H 3.878790 4.603142 6.249862 6.590049 7.960245 35 H 6.019942 7.085486 9.179682 8.917393 9.955673 36 H 1.085200 2.089218 4.458216 3.868044 4.927862 37 H 4.835975 3.487020 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194953 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885127 6.084216 5.896027 7.091709 43 H 2.764670 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970247 12.973710 11.643846 33 H 9.498641 10.850579 11.413424 10.727878 9.359917 34 H 8.962734 10.244840 10.626514 9.803562 8.458164 35 H 11.200832 12.229446 12.146167 11.013160 9.865951 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444734 9.557064 8.540291 7.252821 43 H 7.687935 8.939143 9.300262 8.493915 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831814 4.165772 0.000000 34 H 12.013317 5.238453 3.875787 0.000000 35 H 13.354660 6.164878 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435322 4.512441 5.832503 37 H 6.602037 10.685240 7.203735 6.999239 10.108710 38 H 4.578058 12.489754 9.224872 8.874743 11.476850 39 H 2.673830 14.627307 11.564005 11.055354 13.195022 40 H 2.675628 13.320207 11.360375 10.322330 11.135896 41 H 4.595037 10.901771 8.938424 7.911331 9.007748 42 H 10.880831 4.589658 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674515 7.057377 8.464793 10.376223 8.880175 43 H 3.312645 6.016610 7.648376 9.759159 9.028159 41 42 43 41 H 0.000000 42 H 6.517098 0.000000 43 H 6.661543 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149020 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989215962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000067 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2481 1708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000335 -0.000000088 -0.000000195 2 9 -0.000001368 0.000000861 0.000000622 3 9 0.000000060 -0.000000174 -0.000000162 4 8 -0.000000834 -0.000000072 -0.000000195 5 1 -0.000000968 0.000000173 0.000000038 6 7 -0.000001662 -0.000000594 -0.000000795 7 7 -0.000000939 -0.000000554 -0.000000610 8 7 -0.000000932 -0.000000535 -0.000000661 9 7 0.000000471 0.000000088 0.000000110 10 7 0.000002592 0.000000223 0.000000629 11 6 -0.000001371 -0.000000498 -0.000000762 12 6 -0.000001386 -0.000000493 -0.000000685 13 6 -0.000000509 -0.000000489 -0.000000595 14 6 -0.000000451 -0.000000109 -0.000000269 15 6 -0.000000646 0.000000310 -0.000000035 16 6 -0.000000939 0.000000389 0.000000265 17 6 -0.000000976 0.000000618 0.000000443 18 6 -0.000000552 0.000000828 0.000000588 19 6 -0.000000246 -0.000000146 0.000000356 20 6 -0.000000244 0.000000344 0.000000085 21 6 -0.000000004 -0.000000041 -0.000000200 22 6 0.000000023 -0.000000079 0.000000044 23 6 0.000000045 0.000000012 0.000000123 24 6 0.000000489 -0.000000036 0.000000152 25 6 0.000000955 0.000000073 0.000000199 26 6 0.000000984 0.000000073 0.000000233 27 6 0.000001407 0.000000142 0.000000331 28 6 0.000001794 0.000000175 0.000000445 29 6 0.000001761 0.000000106 0.000000434 30 6 0.000001336 0.000000107 0.000000318 31 6 0.000002265 0.000000148 0.000000433 32 1 -0.000001487 -0.000000559 -0.000000787 33 1 -0.000001460 -0.000000529 -0.000000754 34 1 -0.000001227 0.000000388 0.000000189 35 1 -0.000000687 0.000000802 0.000000697 36 1 0.000000252 -0.000000037 -0.000000029 37 1 -0.000000006 -0.000000010 0.000000038 38 1 0.000000686 0.000000024 0.000000140 39 1 0.000001436 0.000000108 0.000000324 40 1 0.000002080 0.000000156 0.000000472 41 1 0.000001320 0.000000097 0.000000285 42 1 -0.000000229 -0.000000546 -0.000000559 43 1 -0.000000499 -0.000000655 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000041 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= -4.64D-11 DEPred=-2.37D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -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 0.00333 0.00516 0.00609 0.00822 Eigenvalues --- 0.01138 0.01497 0.01527 0.01693 0.01795 Eigenvalues --- 0.01821 0.01854 0.01953 0.02033 0.02066 Eigenvalues --- 0.02080 0.02126 0.02133 0.02147 0.02173 Eigenvalues --- 0.02181 0.02191 0.02200 0.02210 0.02238 Eigenvalues --- 0.02342 0.02378 0.02427 0.02482 0.02508 Eigenvalues --- 0.02544 0.04074 0.04732 0.04958 0.05439 Eigenvalues --- 0.05607 0.06315 0.06659 0.07153 0.07346 Eigenvalues --- 0.07564 0.08459 0.09373 0.11480 0.12744 Eigenvalues --- 0.14782 0.15699 0.15824 0.15911 0.15962 Eigenvalues --- 0.15999 0.16006 0.16019 0.16042 0.16096 Eigenvalues --- 0.16213 0.16414 0.18646 0.21129 0.22030 Eigenvalues --- 0.22661 0.22899 0.23070 0.23638 0.23784 Eigenvalues --- 0.23941 0.24207 0.24294 0.24779 0.25030 Eigenvalues --- 0.25164 0.25360 0.25584 0.25883 0.26271 Eigenvalues --- 0.27473 0.28367 0.31811 0.33247 0.34359 Eigenvalues --- 0.34377 0.34752 0.34991 0.35248 0.35325 Eigenvalues --- 0.35359 0.35404 0.35450 0.35583 0.35825 Eigenvalues --- 0.35876 0.36042 0.36431 0.36680 0.39808 Eigenvalues --- 0.40640 0.40953 0.41288 0.41829 0.42406 Eigenvalues --- 0.43058 0.43711 0.44926 0.45597 0.45780 Eigenvalues --- 0.46488 0.46578 0.46850 0.47174 0.48703 Eigenvalues --- 0.49495 0.50522 0.51545 0.51892 0.52206 Eigenvalues --- 0.53730 0.54124 0.54268 0.56245 0.57446 Eigenvalues --- 0.59799 0.65746 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.21215027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.93799 0.06201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.12979 D41 2.00236 0.00000 -0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 -0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 -0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 -0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 0.00000 0.00000 -0.00000 0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 -0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 0.00000 -0.03878 D71 0.07765 0.00000 -0.00000 0.00000 0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 0.00000 -0.00000 0.00000 0.00000 -3.06793 D74 0.01494 0.00000 -0.00000 0.00000 0.00000 0.01494 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08471 0.00000 0.00000 0.00000 0.00000 -3.08470 D80 0.05720 0.00000 0.00000 0.00000 0.00000 0.05720 D81 0.06740 0.00000 0.00000 0.00000 0.00000 0.06740 D82 -3.07388 0.00000 0.00000 0.00000 0.00000 -3.07387 D83 -3.13888 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00406 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 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=-9.671377D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190600 5.354108 7.722197 2 9 0 -0.344620 7.429134 1.436350 3 9 0 2.935298 10.161328 4.811833 4 8 0 2.705959 5.928593 5.037248 5 1 0 1.759614 5.737551 4.981068 6 7 0 5.192518 6.072622 1.650339 7 7 0 4.919217 8.139584 2.530216 8 7 0 4.746490 7.191465 3.479074 9 7 0 1.871248 7.726628 8.747200 10 7 0 -0.085118 9.145822 15.957057 11 6 0 5.184451 7.418025 1.456083 12 6 0 4.908881 5.969440 2.936392 13 6 0 4.399282 7.547555 4.832456 14 6 0 2.894554 7.320996 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214828 17 6 0 0.434572 8.117086 2.295681 18 6 0 0.418769 9.513236 2.279184 19 6 0 1.253093 10.205492 3.141726 20 6 0 2.035541 9.495654 4.013516 21 6 0 2.541446 7.843362 6.467346 22 6 0 2.191621 7.121820 7.591970 23 6 0 1.765924 5.502189 9.344344 24 6 0 1.638469 6.848872 9.729040 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087316 6.426584 12.139282 27 6 0 0.738403 6.892053 13.397503 28 6 0 0.568998 8.267553 13.606993 29 6 0 0.752861 9.169311 12.548692 30 6 0 1.101169 8.693359 11.295436 31 6 0 0.208381 8.751768 14.903178 32 1 0 5.385827 7.880648 0.499123 33 1 0 4.813274 5.058836 3.509641 34 1 0 1.163270 6.319349 3.177511 35 1 0 -0.289935 10.011581 1.617418 36 1 0 2.551164 8.921209 6.593091 37 1 0 1.619580 4.619120 9.951752 38 1 0 1.218547 5.359178 11.999988 39 1 0 0.598056 6.196836 14.217728 40 1 0 0.621658 10.233140 12.713722 41 1 0 1.244569 9.382792 10.471193 42 1 0 4.654369 8.595581 4.973360 43 1 0 4.976520 6.932567 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639823 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283232 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645070 4.748377 4.206355 4.260592 10 N 9.347134 14.624134 11.591816 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655095 4.998423 3.044360 3.761961 13 C 4.247363 5.835423 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068316 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664729 4.185789 2.866172 2.986577 23 C 1.683341 8.408560 6.604443 4.429059 4.369624 24 C 2.562535 8.546230 6.069024 4.898914 4.877801 25 C 3.992491 9.772826 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222657 27 C 6.056670 12.022087 9.446071 8.642535 8.556409 28 C 6.763770 12.233650 9.302721 9.136623 9.067804 29 C 6.318063 11.301187 8.099761 8.410627 8.370154 30 C 5.010538 10.044409 6.896091 7.027390 7.002970 31 C 8.187782 13.542918 10.547900 10.561477 10.485233 32 H 8.292508 5.824112 5.459493 5.620212 6.150619 33 H 4.971040 6.043237 5.590879 2.744237 3.456962 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069290 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179669 7.672416 5.200701 5.096881 38 H 4.386845 10.877438 8.813482 7.142576 7.049905 39 H 6.740794 12.875201 10.471426 9.423185 9.320732 40 H 7.154149 11.660843 8.233950 9.044429 9.016607 41 H 4.968123 9.379269 5.957604 6.602644 6.610184 42 H 4.912577 6.233854 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025493 0.000000 10 N 15.555712 14.364399 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302697 13 C 3.595904 2.433339 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958772 4.654581 12.075062 16 C 4.499628 3.864046 3.573964 5.583787 12.923920 17 C 5.218654 4.490830 4.566162 6.621072 13.709908 18 C 5.917935 4.712110 5.055644 6.865632 13.692082 19 C 5.901180 4.252339 4.626228 6.160213 12.928512 20 C 5.221902 3.514925 3.597800 5.056107 12.135393 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859979 8.015754 6.988507 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269246 10.485799 9.432592 3.716299 4.831590 27 C 12.589936 11.710400 10.701853 4.858516 3.508415 28 C 13.006008 11.901083 11.008367 5.060242 2.592687 29 C 12.168572 10.899024 10.105391 4.217045 3.509945 30 C 10.799782 9.576703 8.754403 2.832154 4.831430 31 C 14.410315 13.253563 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573025 13.986989 34 H 4.316014 4.223670 3.700134 5.788187 13.147784 35 H 6.750836 5.610066 6.065015 7.792658 14.367211 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153798 8.852145 7.634794 3.342288 7.711078 38 H 11.109307 10.540503 9.402640 4.075717 5.629975 39 H 13.381471 12.611290 11.554976 5.821336 3.491205 40 H 12.672849 11.249701 10.561475 4.855653 3.492996 41 H 10.215233 8.837857 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543457 11.802753 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565738 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152506 5.610279 4.727246 5.849974 24 C 9.018854 7.590063 5.664519 4.791295 5.769111 25 C 10.383946 9.015162 6.985194 6.162139 7.046383 26 C 11.484782 9.975295 8.100333 7.294057 8.253673 27 C 12.753098 11.299511 9.337652 8.555292 9.451396 28 C 13.025695 11.746388 9.601144 8.841507 9.606337 29 C 12.072778 10.950251 8.687162 7.940257 8.597437 30 C 10.729051 9.580815 7.345783 6.566468 7.266098 31 C 14.400156 13.154467 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769639 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965117 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672734 6.812821 38 H 11.451689 9.805089 8.141228 7.339038 8.390524 39 H 13.615649 12.079050 10.215531 9.441065 10.381701 40 H 12.469097 11.495894 9.143148 8.436066 8.970731 41 H 10.032706 9.047175 6.716819 5.958795 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105019 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297067 23 C 6.443090 7.635040 8.235278 7.801059 6.666197 24 C 6.553113 7.636266 8.005426 7.403250 6.311128 25 C 7.860057 8.854175 9.104451 8.441200 7.427836 26 C 8.978165 10.009013 10.353546 9.760309 8.737642 27 C 10.205365 11.173338 11.427589 10.790030 9.824486 28 C 10.446540 11.313112 11.397086 10.665150 9.782321 29 C 9.509702 10.311776 10.280696 9.477073 8.637188 30 C 8.183619 9.042789 9.079134 8.294131 7.385330 31 C 11.806788 12.625489 12.648689 11.896911 11.066916 32 H 5.022104 5.272424 5.523190 5.428420 5.116994 33 H 4.326181 5.477191 6.377098 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301784 8.500320 9.179467 8.815799 7.695210 38 H 9.019581 10.119005 10.601410 10.097364 9.031150 39 H 11.084437 12.076808 12.391912 11.797297 10.820097 40 H 9.928042 10.632415 10.461310 9.592840 8.845142 41 H 7.522084 8.312467 8.234560 7.375500 6.506917 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223782 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748789 6.624677 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272037 6.597474 7.208643 8.652887 34 H 3.878789 4.603142 6.249861 6.590048 7.960244 35 H 6.019942 7.085486 9.179682 8.917392 9.955672 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885128 6.084216 5.896027 7.091710 43 H 2.764670 3.472121 5.189036 5.367198 6.681813 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745694 13.970248 12.973711 11.643847 33 H 9.498642 10.850580 11.413425 10.727880 9.359919 34 H 8.962734 10.244840 10.626512 9.803559 8.458161 35 H 11.200833 12.229446 12.146165 11.013156 9.865948 36 H 6.255097 7.328274 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444734 9.557065 8.540292 7.252823 43 H 7.687934 8.939142 9.300263 8.493917 7.168940 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831815 4.165772 0.000000 34 H 12.013315 5.238455 3.875788 0.000000 35 H 13.354658 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602036 10.685242 7.203737 6.999239 10.108710 38 H 4.578058 12.489754 9.224872 8.874745 11.476853 39 H 2.673830 14.627307 11.564006 11.055354 13.195023 40 H 2.675627 13.320209 11.360377 10.322326 11.135890 41 H 4.595037 10.901773 8.938426 7.911327 9.007742 42 H 10.880831 4.589658 3.830965 4.538071 6.141136 43 H 10.675090 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335736 4.961976 4.307476 0.000000 41 H 4.118243 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057378 8.464791 10.376222 8.880178 43 H 3.312646 6.016611 7.648374 9.759158 9.028163 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661547 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988540637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000358 -0.000000018 -0.000000092 2 9 -0.000001394 0.000000820 0.000000589 3 9 0.000000137 -0.000000121 -0.000000085 4 8 -0.000000895 -0.000000050 -0.000000195 5 1 -0.000000909 0.000000181 0.000000026 6 7 -0.000001659 -0.000000580 -0.000000815 7 7 -0.000000933 -0.000000514 -0.000000651 8 7 -0.000000926 -0.000000512 -0.000000689 9 7 0.000000477 0.000000000 0.000000101 10 7 0.000002594 0.000000218 0.000000617 11 6 -0.000001376 -0.000000530 -0.000000724 12 6 -0.000001380 -0.000000533 -0.000000705 13 6 -0.000000513 -0.000000476 -0.000000517 14 6 -0.000000527 -0.000000161 -0.000000225 15 6 -0.000000561 0.000000175 0.000000060 16 6 -0.000000930 0.000000375 0.000000239 17 6 -0.000000969 0.000000622 0.000000460 18 6 -0.000000638 0.000000643 0.000000511 19 6 -0.000000244 0.000000329 0.000000343 20 6 -0.000000260 0.000000152 0.000000088 21 6 -0.000000043 -0.000000066 -0.000000049 22 6 0.000000060 -0.000000044 -0.000000068 23 6 0.000000071 0.000000003 0.000000019 24 6 0.000000502 0.000000041 0.000000098 25 6 0.000000945 0.000000057 0.000000209 26 6 0.000000989 0.000000067 0.000000196 27 6 0.000001408 0.000000084 0.000000320 28 6 0.000001806 0.000000142 0.000000408 29 6 0.000001775 0.000000157 0.000000394 30 6 0.000001352 0.000000085 0.000000295 31 6 0.000002236 0.000000189 0.000000539 32 1 -0.000001492 -0.000000564 -0.000000775 33 1 -0.000001461 -0.000000529 -0.000000748 34 1 -0.000001231 0.000000395 0.000000196 35 1 -0.000000693 0.000000812 0.000000683 36 1 0.000000255 -0.000000088 -0.000000040 37 1 0.000000000 0.000000020 0.000000015 38 1 0.000000680 0.000000049 0.000000148 39 1 0.000001431 0.000000110 0.000000331 40 1 0.000002081 0.000000163 0.000000479 41 1 0.000001320 0.000000094 0.000000297 42 1 -0.000000221 -0.000000552 -0.000000573 43 1 -0.000000507 -0.000000648 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00327 0.00514 0.00614 0.00820 Eigenvalues --- 0.01139 0.01495 0.01523 0.01694 0.01796 Eigenvalues --- 0.01817 0.01850 0.01943 0.02031 0.02066 Eigenvalues --- 0.02079 0.02127 0.02133 0.02147 0.02173 Eigenvalues --- 0.02180 0.02191 0.02200 0.02207 0.02237 Eigenvalues --- 0.02342 0.02380 0.02428 0.02483 0.02506 Eigenvalues --- 0.02540 0.04066 0.04725 0.04962 0.05431 Eigenvalues --- 0.05602 0.06275 0.06663 0.07166 0.07352 Eigenvalues --- 0.07561 0.08459 0.09371 0.11498 0.12762 Eigenvalues --- 0.14890 0.15693 0.15837 0.15911 0.15966 Eigenvalues --- 0.16000 0.16006 0.16018 0.16041 0.16098 Eigenvalues --- 0.16215 0.16396 0.18708 0.21019 0.22031 Eigenvalues --- 0.22664 0.22906 0.23069 0.23624 0.23782 Eigenvalues --- 0.23940 0.24205 0.24304 0.24780 0.25018 Eigenvalues --- 0.25161 0.25370 0.25587 0.25884 0.26283 Eigenvalues --- 0.27483 0.28362 0.31810 0.33406 0.34363 Eigenvalues --- 0.34400 0.34745 0.34992 0.35250 0.35325 Eigenvalues --- 0.35359 0.35399 0.35450 0.35583 0.35828 Eigenvalues --- 0.35874 0.36059 0.36391 0.36644 0.39820 Eigenvalues --- 0.40586 0.40772 0.41287 0.41819 0.42409 Eigenvalues --- 0.43097 0.43757 0.44897 0.45601 0.45772 Eigenvalues --- 0.46451 0.46574 0.46850 0.47151 0.48717 Eigenvalues --- 0.49498 0.50562 0.51508 0.51811 0.52194 Eigenvalues --- 0.53746 0.54076 0.54269 0.56257 0.57406 Eigenvalues --- 0.59833 0.65992 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.07475697D-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= 3.98296190D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 -0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 -0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06793 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00004 -0.00004 -3.08474 D80 0.05720 -0.00000 0.00000 -0.00004 -0.00004 0.05716 D81 0.06740 -0.00000 0.00000 -0.00004 -0.00004 0.06736 D82 -3.07387 -0.00000 0.00000 -0.00004 -0.00004 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.465176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190616 5.354107 7.722201 2 9 0 -0.344625 7.429114 1.436360 3 9 0 2.935288 10.161328 4.811831 4 8 0 2.705971 5.928592 5.037250 5 1 0 1.759627 5.737545 4.981072 6 7 0 5.192519 6.072634 1.650333 7 7 0 4.919212 8.139595 2.530212 8 7 0 4.746491 7.191474 3.479070 9 7 0 1.871252 7.726627 8.747201 10 7 0 -0.085127 9.145827 15.957053 11 6 0 5.184446 7.418038 1.456078 12 6 0 4.908887 5.969451 2.936387 13 6 0 4.399285 7.547563 4.832453 14 6 0 2.894559 7.320996 5.129491 15 6 0 2.003235 8.103128 4.109752 16 6 0 1.188528 7.401932 3.214833 17 6 0 0.434566 8.117071 2.295688 18 6 0 0.418756 9.513221 2.279189 19 6 0 1.253079 10.205482 3.141728 20 6 0 2.035532 9.495648 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191629 7.121819 7.591971 23 6 0 1.765936 5.502187 9.344346 24 6 0 1.638474 6.848871 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087271 6.426581 12.139272 27 6 0 0.738355 6.892052 13.397492 28 6 0 0.568995 8.267556 13.606991 29 6 0 0.752903 9.169316 12.548700 30 6 0 1.101213 8.693362 11.295445 31 6 0 0.208375 8.751772 14.903175 32 1 0 5.385817 7.880662 0.499117 33 1 0 4.813285 5.058846 3.509636 34 1 0 1.163274 6.319338 3.177518 35 1 0 -0.289952 10.011562 1.617424 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619598 4.619118 9.951755 38 1 0 1.218464 5.359171 11.999971 39 1 0 0.597972 6.196832 14.217708 40 1 0 0.621734 10.233149 12.713736 41 1 0 1.244649 9.382797 10.471210 42 1 0 4.654367 8.595590 4.973357 43 1 0 4.976528 6.932577 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088363 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811408 5.704892 5.639821 4.204150 4.794878 7 N 6.493144 5.423032 3.637189 4.009016 4.664712 8 N 5.283235 5.490775 3.725150 2.861209 3.645720 9 N 2.604125 7.645065 4.748377 4.206355 4.260591 10 N 9.347135 14.624123 11.591812 11.721046 11.640088 11 C 7.244799 5.529117 4.883178 4.602834 5.194133 12 C 5.538199 5.655094 4.998421 3.044360 3.761961 13 C 4.247365 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337564 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068315 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408553 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772817 7.075508 6.358728 6.313710 26 C 4.677402 10.844709 8.429406 7.301157 7.222649 27 C 6.056671 12.022062 9.446071 8.642535 8.556402 28 C 6.763771 12.233640 9.302718 9.136623 9.067803 29 C 6.318064 11.301194 8.099756 8.410627 8.370158 30 C 5.010538 10.044418 6.896086 7.027390 7.002976 31 C 8.187783 13.542907 10.547897 10.561477 10.485231 32 H 8.292510 5.824112 5.459490 5.620214 6.150619 33 H 4.971044 6.043234 5.590877 2.744236 3.456961 34 H 4.758281 2.556755 4.535626 2.447693 1.986687 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179663 7.672415 5.200701 5.096880 38 H 4.386847 10.877399 8.813487 7.142577 7.049892 39 H 6.740795 12.875165 10.471428 9.423185 9.320721 40 H 7.154150 11.660861 8.233942 9.044429 9.016615 41 H 4.968123 9.379295 5.957596 6.602645 6.610195 42 H 4.912578 6.233854 2.330849 3.303515 4.067923 43 H 3.882247 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510342 3.316504 2.958772 4.654579 12.075057 16 C 4.499627 3.864047 3.573964 5.583783 12.923913 17 C 5.218652 4.490831 4.566161 6.621068 13.709898 18 C 5.917932 4.712109 5.055642 6.865628 13.692072 19 C 5.901176 4.252337 4.626226 6.160210 12.928503 20 C 5.221899 3.514923 3.597798 5.056105 12.135387 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958108 6.792559 2.305603 7.773701 24 C 8.859983 8.015756 6.988511 1.337405 6.858202 25 C 10.282706 9.326123 8.353180 2.437233 5.387201 26 C 11.269258 10.485810 9.432606 3.716300 4.831590 27 C 12.589947 11.710410 10.701864 4.858516 3.508415 28 C 13.006011 11.901084 11.008370 5.060241 2.592687 29 C 12.168567 10.899016 10.105384 4.217043 3.509945 30 C 10.799777 9.576695 8.754395 2.832152 4.831430 31 C 14.410318 13.253563 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573028 13.986995 34 H 4.316013 4.223672 3.700135 5.788183 13.147777 35 H 6.750832 5.610065 6.065013 7.792654 14.367199 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153802 8.852147 7.634798 3.342289 7.711082 38 H 11.109327 10.540523 9.402663 4.075720 5.629974 39 H 13.381487 12.611305 11.554993 5.821337 3.491205 40 H 12.672838 11.249686 10.561461 4.855651 3.492996 41 H 10.215220 8.837840 8.121257 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975272 43 H 3.976755 3.231226 2.076993 4.543461 11.802759 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791065 2.563593 1.563987 0.000000 16 C 4.365872 3.996324 3.598176 2.565737 1.398679 17 C 4.873905 5.004230 4.741152 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105576 5.599201 4.452156 3.868580 2.433043 20 C 4.557698 4.674446 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512341 3.559486 2.568578 3.622749 23 C 8.808034 7.152511 5.610282 4.727246 5.849972 24 C 9.018857 7.590067 5.664523 4.791295 5.769108 25 C 10.383948 9.015167 6.985198 6.162139 7.046380 26 C 11.484792 9.975309 8.100348 7.294059 8.253665 27 C 12.753108 11.299524 9.337665 8.555294 9.451388 28 C 13.025696 11.746392 9.601147 8.841506 9.606333 29 C 12.072772 10.950246 8.687154 7.940254 8.597437 30 C 10.729044 9.580810 7.345774 6.566465 7.266099 31 C 14.400157 13.154471 10.974210 10.236581 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510024 3.769639 3.836550 2.794793 2.180940 35 H 6.059821 6.716119 6.196503 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671415 37 H 9.629051 7.864999 6.519947 5.672733 6.812819 38 H 11.451708 9.805111 8.141253 7.339043 8.390513 39 H 13.615663 12.079068 10.215550 9.441067 10.381691 40 H 12.469084 11.495884 9.143133 8.436062 8.970734 41 H 10.032691 9.047161 6.716799 5.958791 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443086 7.635034 8.235274 7.801056 6.666195 24 C 6.553108 7.636260 8.005421 7.403246 6.311125 25 C 7.860051 8.854168 9.104444 8.441195 7.427832 26 C 8.978149 10.008992 10.353525 9.760296 8.737635 27 C 10.205350 11.173318 11.427569 10.790016 9.824479 28 C 10.446534 11.313103 11.397077 10.665142 9.782316 29 C 9.509705 10.311781 10.280700 9.477074 8.637186 30 C 8.183624 9.042796 9.079140 8.294134 7.385330 31 C 11.806781 12.625480 12.648679 11.896903 11.066910 32 H 5.022104 5.272423 5.523188 5.428416 5.116991 33 H 4.326179 5.477188 6.377095 6.268834 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301780 8.500315 9.179463 8.815796 7.695208 38 H 9.019557 10.118974 10.601381 10.097346 9.031141 39 H 11.084416 12.076779 12.391884 11.797278 10.820088 40 H 9.928051 10.632429 10.461322 9.592846 8.845143 41 H 7.522099 8.312488 8.234580 7.375512 6.506922 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272040 6.597479 7.208648 8.652893 34 H 3.878788 4.603139 6.249857 6.590043 7.960238 35 H 6.019942 7.085484 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091713 43 H 2.764671 3.472123 5.189042 5.367204 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745702 13.970248 12.973703 11.643840 33 H 9.498658 10.850594 11.413431 10.727877 9.359915 34 H 8.962718 10.244825 10.626506 9.803562 8.458167 35 H 11.200809 12.229422 12.146155 11.013161 9.865956 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293317 9.444747 9.557067 8.540282 7.252811 43 H 7.687957 8.939163 9.300270 8.493909 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013309 5.238457 3.875786 0.000000 35 H 13.354646 6.164876 7.358865 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512440 5.832502 37 H 6.602040 10.685244 7.203742 6.999234 10.108705 38 H 4.578058 12.489771 9.224897 8.874720 11.476818 39 H 2.673830 14.627320 11.564026 11.055333 13.194989 40 H 2.675628 13.320195 11.360368 10.322337 11.135907 41 H 4.595037 10.901758 8.938413 7.911343 9.007767 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675096 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464818 10.376243 8.880158 43 H 3.312646 6.016616 7.648411 9.759187 9.028144 41 42 43 41 H 0.000000 42 H 6.517075 0.000000 43 H 6.661521 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989893013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1948 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000366 -0.000000035 -0.000000097 2 9 -0.000001367 0.000000844 0.000000601 3 9 0.000000128 -0.000000131 -0.000000106 4 8 -0.000000832 -0.000000049 -0.000000205 5 1 -0.000000963 0.000000177 0.000000029 6 7 -0.000001630 -0.000000557 -0.000000811 7 7 -0.000000955 -0.000000550 -0.000000668 8 7 -0.000000893 -0.000000545 -0.000000643 9 7 0.000000488 0.000000012 0.000000057 10 7 0.000002599 0.000000209 0.000000589 11 6 -0.000001373 -0.000000512 -0.000000757 12 6 -0.000001420 -0.000000505 -0.000000700 13 6 -0.000000548 -0.000000476 -0.000000522 14 6 -0.000000485 -0.000000122 -0.000000191 15 6 -0.000000525 0.000000139 0.000000110 16 6 -0.000000966 0.000000379 0.000000206 17 6 -0.000001003 0.000000632 0.000000441 18 6 -0.000000623 0.000000620 0.000000506 19 6 -0.000000276 0.000000305 0.000000318 20 6 -0.000000234 0.000000214 0.000000106 21 6 -0.000000041 -0.000000094 -0.000000122 22 6 0.000000049 -0.000000020 0.000000008 23 6 0.000000074 -0.000000001 0.000000022 24 6 0.000000482 0.000000015 0.000000136 25 6 0.000000958 0.000000081 0.000000196 26 6 0.000000989 0.000000072 0.000000209 27 6 0.000001414 0.000000134 0.000000325 28 6 0.000001810 0.000000127 0.000000382 29 6 0.000001758 0.000000129 0.000000418 30 6 0.000001346 0.000000075 0.000000290 31 6 0.000002231 0.000000200 0.000000567 32 1 -0.000001484 -0.000000565 -0.000000786 33 1 -0.000001467 -0.000000538 -0.000000738 34 1 -0.000001238 0.000000389 0.000000192 35 1 -0.000000697 0.000000811 0.000000694 36 1 0.000000257 -0.000000076 -0.000000042 37 1 0.000000001 0.000000009 0.000000026 38 1 0.000000691 0.000000033 0.000000138 39 1 0.000001438 0.000000111 0.000000336 40 1 0.000002069 0.000000164 0.000000479 41 1 0.000001311 0.000000097 0.000000285 42 1 -0.000000210 -0.000000541 -0.000000569 43 1 -0.000000497 -0.000000658 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000730 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 0.000000014 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 24 79 DE= 3.09D-11 DEPred=-1.47D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00042 0.00315 0.00514 0.00616 0.00819 Eigenvalues --- 0.01134 0.01496 0.01528 0.01693 0.01795 Eigenvalues --- 0.01821 0.01852 0.01947 0.02027 0.02066 Eigenvalues --- 0.02077 0.02126 0.02133 0.02145 0.02173 Eigenvalues --- 0.02180 0.02190 0.02200 0.02208 0.02238 Eigenvalues --- 0.02339 0.02379 0.02429 0.02482 0.02506 Eigenvalues --- 0.02540 0.04075 0.04729 0.04958 0.05438 Eigenvalues --- 0.05614 0.06296 0.06661 0.07128 0.07345 Eigenvalues --- 0.07560 0.08459 0.09370 0.11419 0.12747 Eigenvalues --- 0.14835 0.15699 0.15828 0.15914 0.15965 Eigenvalues --- 0.16000 0.16006 0.16019 0.16043 0.16097 Eigenvalues --- 0.16216 0.16411 0.18685 0.21049 0.22030 Eigenvalues --- 0.22662 0.22897 0.23069 0.23641 0.23792 Eigenvalues --- 0.23944 0.24208 0.24306 0.24779 0.25024 Eigenvalues --- 0.25167 0.25369 0.25590 0.25883 0.26279 Eigenvalues --- 0.27480 0.28361 0.31803 0.33324 0.34367 Eigenvalues --- 0.34380 0.34753 0.34992 0.35250 0.35325 Eigenvalues --- 0.35359 0.35401 0.35450 0.35583 0.35827 Eigenvalues --- 0.35875 0.36052 0.36421 0.36674 0.39828 Eigenvalues --- 0.40611 0.40885 0.41307 0.41824 0.42405 Eigenvalues --- 0.43083 0.43712 0.44923 0.45599 0.45776 Eigenvalues --- 0.46485 0.46576 0.46853 0.47155 0.48750 Eigenvalues --- 0.49485 0.50565 0.51527 0.51801 0.52192 Eigenvalues --- 0.53727 0.54088 0.54263 0.56243 0.57384 Eigenvalues --- 0.59822 0.65879 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.22140975D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.16767500D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D5 -2.88438 -0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D28 -0.00886 0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11155 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06793 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08474 0.00000 0.00000 0.00008 0.00008 -3.08466 D80 0.05716 0.00000 0.00000 0.00008 0.00008 0.05724 D81 0.06736 0.00000 0.00000 0.00009 0.00009 0.06745 D82 -3.07392 0.00000 0.00000 0.00008 0.00008 -3.07383 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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 0.000054 0.000004 NO Predicted change in Energy=-6.374716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190583 5.354110 7.722193 2 9 0 -0.344610 7.429154 1.436334 3 9 0 2.935304 10.161330 4.811836 4 8 0 2.705944 5.928595 5.037245 5 1 0 1.759598 5.737558 4.981064 6 7 0 5.192519 6.072607 1.650349 7 7 0 4.919223 8.139572 2.530222 8 7 0 4.746488 7.191454 3.479080 9 7 0 1.871242 7.726630 8.747200 10 7 0 -0.085105 9.145815 15.957065 11 6 0 5.184458 7.418010 1.456091 12 6 0 4.908876 5.969428 2.936401 13 6 0 4.399276 7.547548 4.832461 14 6 0 2.894546 7.320997 5.129489 15 6 0 2.003236 8.103139 4.109745 16 6 0 1.188529 7.401953 3.214819 17 6 0 0.434581 8.117101 2.295669 18 6 0 0.418785 9.513252 2.279172 19 6 0 1.253109 10.205502 3.141720 20 6 0 2.035548 9.495660 4.013513 21 6 0 2.541438 7.843364 6.467345 22 6 0 2.191610 7.121822 7.591968 23 6 0 1.765911 5.502190 9.344341 24 6 0 1.638463 6.848874 9.729039 25 6 0 1.271394 7.318900 11.074010 26 6 0 1.087365 6.426587 12.139293 27 6 0 0.738455 6.892054 13.397516 28 6 0 0.569005 8.267549 13.606998 29 6 0 0.752818 9.169305 12.548686 30 6 0 1.101123 8.693355 11.295428 31 6 0 0.208392 8.751762 14.903184 32 1 0 5.385840 7.880630 0.499130 33 1 0 4.813262 5.058825 3.509650 34 1 0 1.163266 6.319360 3.177501 35 1 0 -0.289912 10.011601 1.617402 36 1 0 2.551159 8.921211 6.593090 37 1 0 1.619562 4.619122 9.951749 38 1 0 1.218635 5.359184 12.000006 39 1 0 0.598148 6.196838 14.217749 40 1 0 0.621579 10.233131 12.713708 41 1 0 1.244485 9.382786 10.471177 42 1 0 4.654368 8.595573 4.973364 43 1 0 4.976508 6.932558 5.526997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088374 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455816 4.580467 0.967069 0.000000 6 N 6.811399 5.704894 5.639829 4.204148 4.794879 7 N 6.493138 5.423027 3.637197 4.009013 4.664711 8 N 5.283228 5.490773 3.725155 2.861208 3.645721 9 N 2.604126 7.645080 4.748377 4.206355 4.260593 10 N 9.347132 14.624155 11.591819 11.721046 11.640092 11 C 7.244792 5.529114 4.883187 4.602831 5.194133 12 C 5.538189 5.655096 4.998427 3.044359 3.761962 13 C 4.247358 5.835422 2.995912 2.351664 3.204068 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543351 3.621294 2.365973 2.466312 2.532692 16 C 5.051158 2.348247 3.635360 2.791875 2.493181 17 C 6.337573 1.348654 4.094335 4.179101 3.824819 18 C 7.075606 2.374155 3.628671 5.068315 4.832583 19 C 6.737626 3.628933 2.370869 4.898539 4.858214 20 C 5.561545 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814801 2.875553 2.395535 2.693460 22 C 1.772503 6.664735 4.185788 2.866172 2.986577 23 C 1.683341 8.408571 6.604443 4.429059 4.369626 24 C 2.562535 8.546242 6.069024 4.898914 4.877803 25 C 3.992491 9.772841 7.075509 6.358727 6.313714 26 C 4.677400 10.844770 8.429402 7.301156 7.222666 27 C 6.056669 12.022121 9.446069 8.642535 8.556417 28 C 6.763769 12.233669 9.302723 9.136623 9.067806 29 C 6.318063 11.301188 8.099766 8.410627 8.370150 30 C 5.010538 10.044406 6.896096 7.027390 7.002965 31 C 8.187781 13.542938 10.547903 10.561477 10.485235 32 H 8.292503 5.824108 5.459500 5.620211 6.150619 33 H 4.971032 6.043239 5.590882 2.744237 3.456964 34 H 4.758289 2.556755 4.535625 2.447693 1.986691 35 H 8.069297 2.589365 4.541899 6.110762 5.812242 36 H 3.758869 6.099496 2.204162 3.376442 3.655249 37 H 2.416028 9.179682 7.672415 5.200702 5.096884 38 H 4.386843 10.877486 8.813476 7.142574 7.049920 39 H 6.740792 12.875247 10.471423 9.423185 9.320744 40 H 7.154149 11.660832 8.233959 9.044429 9.016599 41 H 4.968123 9.379248 5.957612 6.602645 6.610172 42 H 4.912574 6.233851 2.330850 3.303515 4.067924 43 H 3.882237 6.730114 3.886250 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936247 6.025490 0.000000 10 N 15.555707 14.364398 13.522718 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525200 12 C 1.320996 2.207852 1.346929 6.788252 14.302690 13 C 3.595903 2.433339 1.441873 4.663498 12.100452 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510346 3.316505 2.958773 4.654585 12.075070 16 C 4.499629 3.864043 3.573963 5.583793 12.923932 17 C 5.218656 4.490828 4.566161 6.621081 13.709926 18 C 5.917938 4.712108 5.055643 6.865641 13.692102 19 C 5.901183 4.252340 4.626229 6.160219 12.928528 20 C 5.221906 3.514927 3.597802 5.056111 12.135402 21 C 5.776440 4.608963 3.770538 2.379186 9.932265 22 C 6.738631 5.839260 4.842323 1.342754 8.902518 23 C 8.441832 7.958101 6.792550 2.305603 7.773698 24 C 8.859974 8.015751 6.988502 1.337404 6.858202 25 C 10.282697 9.326118 8.353171 2.437233 5.387200 26 C 11.269230 10.485786 9.432576 3.716298 4.831590 27 C 12.589921 11.710389 10.701838 4.858515 3.508415 28 C 13.006003 11.901082 11.008363 5.060242 2.592687 29 C 12.168576 10.899033 10.105397 4.217047 3.509944 30 C 10.799787 9.576712 8.754409 2.832156 4.831430 31 C 14.410310 13.253562 12.391087 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573020 13.986980 34 H 4.316012 4.223666 3.700132 5.788193 13.147795 35 H 6.750837 5.610064 6.065014 7.792669 14.367235 36 H 6.286654 4.767136 4.184326 2.555288 9.730588 37 H 9.153791 8.852141 7.634789 3.342288 7.711073 38 H 11.109282 10.540480 9.402613 4.075715 5.629975 39 H 13.381451 12.611273 11.554955 5.821335 3.491206 40 H 12.672860 11.249717 10.561488 4.855656 3.492996 41 H 10.215247 8.837876 8.121291 2.471391 5.649684 42 H 4.206828 2.499406 2.052540 4.768929 11.975268 43 H 3.976754 3.231227 2.076993 4.543450 11.802743 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270153 1.550408 0.000000 15 C 4.198983 3.791069 2.563593 1.563987 0.000000 16 C 4.365871 3.996326 3.598174 2.565737 1.398679 17 C 4.873905 5.004233 4.741151 3.836111 2.398280 18 C 5.270592 5.757738 5.121287 4.365739 2.801767 19 C 5.105582 5.599206 4.452156 3.868580 2.433042 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432164 22 C 6.833290 5.512336 3.559482 2.568578 3.622753 23 C 8.808026 7.152498 5.610273 4.727246 5.849979 24 C 9.018851 7.590056 5.664514 4.791294 5.769116 25 C 10.383942 9.015155 6.985189 6.162139 7.046389 26 C 11.484768 9.975278 8.100316 7.294054 8.253683 27 C 12.753087 11.299495 9.337637 8.555290 9.451407 28 C 13.025692 11.746381 9.601139 8.841507 9.606344 29 C 12.072785 10.950254 8.687168 7.940260 8.597440 30 C 10.729058 9.580819 7.345790 6.566470 7.266099 31 C 14.400155 13.154461 10.974202 10.236583 10.960862 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510019 3.769638 3.836548 2.794792 2.180940 35 H 6.059824 6.716123 6.196502 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671416 37 H 9.629043 7.864987 6.519939 5.672734 6.812825 38 H 11.451667 9.805061 8.141199 7.339032 8.390537 39 H 13.615632 12.079027 10.215509 9.441062 10.381714 40 H 12.469111 11.495904 9.143162 8.436070 8.970731 41 H 10.032722 9.047188 6.716839 5.958800 6.533070 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550230 4.681523 4.983469 4.277765 3.001216 22 C 4.499342 5.668202 6.089962 5.494959 4.297069 23 C 6.443098 7.635050 8.235288 7.801066 6.666201 24 C 6.553121 7.636277 8.005438 7.403258 6.311132 25 C 7.860067 8.854189 9.104465 8.441211 7.427842 26 C 8.978185 10.009041 10.353573 9.760328 8.737652 27 C 10.205386 11.173366 11.427618 10.790050 9.824497 28 C 10.446552 11.313128 11.397103 10.665163 9.782329 29 C 9.509703 10.311778 10.280700 9.477079 8.637192 30 C 8.183618 9.042788 9.079134 8.294134 7.385332 31 C 11.806801 12.625506 12.648708 11.896926 11.066925 32 H 5.022102 5.272422 5.523191 5.428423 5.116998 33 H 4.326183 5.477194 6.377101 6.268839 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857399 4.848445 3.904651 2.692595 37 H 7.301792 8.500330 9.179477 8.815806 7.695214 38 H 9.019608 10.119042 10.601446 10.097388 9.031161 39 H 11.084463 12.076844 12.391948 11.797322 10.820110 40 H 9.928036 10.632408 10.461305 9.592839 8.845144 41 H 7.522072 8.312451 8.234546 7.375492 6.506915 42 H 4.065618 5.020517 5.103035 4.185135 2.930817 43 H 4.462654 5.698572 6.162887 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556704 1.471262 0.000000 26 C 6.024332 4.730843 3.021042 2.508259 1.401755 27 C 7.223781 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265553 2.794515 29 C 6.476109 5.552600 4.974125 3.757550 2.422311 30 C 5.109538 4.168273 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624675 5.695425 4.224410 32 H 6.611475 7.815833 9.848787 10.014917 11.360998 33 H 4.654331 5.272033 6.597464 7.208635 8.652878 34 H 3.878791 4.603146 6.249869 6.590056 7.960253 35 H 6.019945 7.085493 9.179694 8.917405 9.955689 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944400 38 H 6.207359 4.846068 2.715239 2.748222 2.168119 39 H 8.158197 6.877186 5.059280 4.653593 3.405199 40 H 6.958010 6.194955 5.919792 4.625527 3.406408 41 H 4.481359 3.781382 4.074392 2.669588 2.150292 42 H 2.694860 3.885126 6.084212 5.896022 7.091705 43 H 2.764668 3.472115 5.189027 5.367188 6.681802 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493379 13.745684 13.970247 12.973718 11.643855 33 H 9.498622 10.850561 11.413415 10.727880 9.359921 34 H 8.962755 10.244860 10.626523 9.803559 8.458159 35 H 11.200866 12.229481 12.146187 11.013161 9.865948 36 H 6.255095 7.328273 7.317862 6.226131 4.926104 37 H 2.887129 4.220886 5.270250 5.310320 4.321299 38 H 1.084427 2.129154 3.385710 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293283 9.444717 9.557061 8.540302 7.252834 43 H 7.687906 8.939117 9.300253 8.493922 7.168948 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831805 4.165772 0.000000 34 H 12.013326 5.238451 3.875789 0.000000 35 H 13.354681 6.164879 7.358870 4.263599 0.000000 36 H 8.635678 6.801071 5.435323 4.512441 5.832504 37 H 6.602032 10.685237 7.203728 6.999247 10.108722 38 H 4.578059 12.489733 9.224842 8.874774 11.476897 39 H 2.673830 14.627291 11.563980 11.055381 13.195068 40 H 2.675627 13.320224 11.360384 10.322320 11.135884 41 H 4.595037 10.901789 8.938437 7.911314 9.007725 42 H 10.880828 4.589658 3.830965 4.538068 6.141133 43 H 10.675080 5.132819 2.758117 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610476 2.214451 0.000000 39 H 8.328978 4.661677 2.450521 0.000000 40 H 6.550296 6.335731 4.961976 4.307476 0.000000 41 H 4.118253 4.806556 4.304342 4.960324 2.477912 42 H 2.674517 7.057374 8.464761 10.376198 8.880197 43 H 3.312645 6.016602 7.648331 9.759124 9.028179 41 42 43 41 H 0.000000 42 H 6.517127 0.000000 43 H 6.661571 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149021 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986702633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000078 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000371 -0.000000039 -0.000000050 2 9 -0.000001373 0.000000827 0.000000598 3 9 0.000000134 -0.000000114 -0.000000085 4 8 -0.000000893 -0.000000105 -0.000000175 5 1 -0.000000917 0.000000179 0.000000023 6 7 -0.000001668 -0.000000558 -0.000000818 7 7 -0.000000921 -0.000000492 -0.000000670 8 7 -0.000000943 -0.000000513 -0.000000661 9 7 0.000000484 -0.000000024 0.000000044 10 7 0.000002605 0.000000214 0.000000606 11 6 -0.000001384 -0.000000557 -0.000000712 12 6 -0.000001359 -0.000000539 -0.000000748 13 6 -0.000000543 -0.000000502 -0.000000524 14 6 -0.000000534 -0.000000007 -0.000000240 15 6 -0.000000510 0.000000014 0.000000123 16 6 -0.000000918 0.000000420 0.000000239 17 6 -0.000001016 0.000000602 0.000000416 18 6 -0.000000664 0.000000600 0.000000494 19 6 -0.000000262 0.000000452 0.000000335 20 6 -0.000000213 0.000000162 0.000000087 21 6 -0.000000052 -0.000000084 -0.000000070 22 6 0.000000040 -0.000000024 -0.000000006 23 6 0.000000109 0.000000029 -0.000000060 24 6 0.000000502 0.000000018 0.000000145 25 6 0.000000941 0.000000075 0.000000192 26 6 0.000000980 0.000000072 0.000000179 27 6 0.000001391 0.000000077 0.000000331 28 6 0.000001817 0.000000120 0.000000400 29 6 0.000001791 0.000000170 0.000000386 30 6 0.000001371 0.000000065 0.000000288 31 6 0.000002213 0.000000200 0.000000575 32 1 -0.000001495 -0.000000564 -0.000000767 33 1 -0.000001463 -0.000000529 -0.000000737 34 1 -0.000001238 0.000000390 0.000000200 35 1 -0.000000694 0.000000813 0.000000692 36 1 0.000000253 -0.000000091 -0.000000039 37 1 -0.000000013 0.000000026 0.000000002 38 1 0.000000673 0.000000046 0.000000163 39 1 0.000001427 0.000000111 0.000000330 40 1 0.000002089 0.000000167 0.000000486 41 1 0.000001326 0.000000096 0.000000306 42 1 -0.000000212 -0.000000553 -0.000000570 43 1 -0.000000489 -0.000000651 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000732 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 0.000000021 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= -8.19D-12 DEPred=-6.37D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00040 0.00338 0.00516 0.00621 0.00812 Eigenvalues --- 0.01134 0.01489 0.01522 0.01695 0.01797 Eigenvalues --- 0.01809 0.01836 0.01938 0.02038 0.02066 Eigenvalues --- 0.02083 0.02126 0.02133 0.02143 0.02173 Eigenvalues --- 0.02181 0.02192 0.02201 0.02209 0.02240 Eigenvalues --- 0.02349 0.02381 0.02430 0.02481 0.02505 Eigenvalues --- 0.02537 0.04067 0.04722 0.04975 0.05412 Eigenvalues --- 0.05588 0.06295 0.06664 0.07189 0.07343 Eigenvalues --- 0.07561 0.08459 0.09364 0.11501 0.12762 Eigenvalues --- 0.14931 0.15663 0.15818 0.15908 0.15965 Eigenvalues --- 0.15999 0.16006 0.16018 0.16040 0.16100 Eigenvalues --- 0.16207 0.16375 0.18671 0.20992 0.22032 Eigenvalues --- 0.22670 0.22902 0.23064 0.23615 0.23780 Eigenvalues --- 0.23937 0.24209 0.24304 0.24764 0.25014 Eigenvalues --- 0.25160 0.25371 0.25595 0.25884 0.26281 Eigenvalues --- 0.27483 0.28362 0.31796 0.33317 0.34351 Eigenvalues --- 0.34382 0.34729 0.34993 0.35248 0.35324 Eigenvalues --- 0.35358 0.35399 0.35450 0.35583 0.35829 Eigenvalues --- 0.35869 0.36050 0.36304 0.36621 0.39814 Eigenvalues --- 0.40577 0.40799 0.41291 0.41827 0.42408 Eigenvalues --- 0.43082 0.43725 0.44860 0.45588 0.45773 Eigenvalues --- 0.46429 0.46573 0.46848 0.47153 0.48721 Eigenvalues --- 0.49510 0.50621 0.51496 0.51784 0.52188 Eigenvalues --- 0.53718 0.54046 0.54276 0.56246 0.57337 Eigenvalues --- 0.59797 0.65794 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=-9.19824181D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36027 0.63973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 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0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 -0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 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0.00000 0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11155 -0.00000 -0.00000 -0.00000 -0.00001 0.11154 D46 -3.02600 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00001 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 -0.00001 -0.00000 -0.00001 2.25161 D50 -0.88593 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07765 D72 -3.12267 -0.00000 0.00000 0.00000 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06793 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D77 -3.13065 0.00000 -0.00001 0.00000 -0.00001 -3.13065 D78 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08466 -0.00000 -0.00005 -0.00000 -0.00005 -3.08471 D80 0.05724 -0.00000 -0.00005 0.00000 -0.00005 0.05719 D81 0.06745 -0.00000 -0.00006 0.00000 -0.00006 0.06739 D82 -3.07383 -0.00000 -0.00005 0.00000 -0.00005 -3.07389 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 -0.00001 0.00000 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 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=-1.225793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190605 5.354108 7.722198 2 9 0 -0.344622 7.429129 1.436354 3 9 0 2.935296 10.161328 4.811832 4 8 0 2.705963 5.928593 5.037248 5 1 0 1.759618 5.737550 4.981069 6 7 0 5.192519 6.072624 1.650337 7 7 0 4.919216 8.139587 2.530214 8 7 0 4.746491 7.191467 3.479073 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085122 9.145823 15.957055 11 6 0 5.184449 7.418028 1.456081 12 6 0 4.908883 5.969443 2.936391 13 6 0 4.399284 7.547557 4.832455 14 6 0 2.894556 7.320996 5.129490 15 6 0 2.003236 8.103132 4.109751 16 6 0 1.188528 7.401939 3.214830 17 6 0 0.434570 8.117082 2.295684 18 6 0 0.418764 9.513232 2.279187 19 6 0 1.253089 10.205489 3.141728 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541449 7.843362 6.467347 22 6 0 2.191624 7.121820 7.591970 23 6 0 1.765928 5.502188 9.344344 24 6 0 1.638470 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087304 6.426584 12.139279 27 6 0 0.738390 6.892053 13.397500 28 6 0 0.568997 8.267554 13.606992 29 6 0 0.752871 9.169312 12.548694 30 6 0 1.101181 8.693360 11.295438 31 6 0 0.208379 8.751769 14.903177 32 1 0 5.385824 7.880650 0.499120 33 1 0 4.813278 5.058838 3.509640 34 1 0 1.163271 6.319346 3.177513 35 1 0 -0.289941 10.011576 1.617421 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619585 4.619119 9.951753 38 1 0 1.218525 5.359176 11.999984 39 1 0 0.598033 6.196835 14.217722 40 1 0 0.621678 10.233143 12.713725 41 1 0 1.244590 9.382793 10.471197 42 1 0 4.654369 8.595584 4.973359 43 1 0 4.976523 6.932570 5.526988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704895 5.639823 4.204149 4.794878 7 N 6.493143 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624129 11.591815 11.721046 11.640089 11 C 7.244797 5.529118 4.883181 4.602833 5.194133 12 C 5.538197 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986576 23 C 1.683341 8.408557 6.604443 4.429059 4.369623 24 C 2.562535 8.546227 6.069024 4.898914 4.877801 25 C 3.992492 9.772822 7.075509 6.358728 6.313711 26 C 4.677401 10.844727 8.429405 7.301157 7.222655 27 C 6.056670 12.022079 9.446071 8.642535 8.556407 28 C 6.763770 12.233646 9.302720 9.136623 9.067803 29 C 6.318063 11.301187 8.099760 8.410627 8.370154 30 C 5.010538 10.044410 6.896090 7.027390 7.002972 31 C 8.187782 13.542913 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459493 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096881 38 H 4.386846 10.877426 8.813484 7.142576 7.049901 39 H 6.740794 12.875190 10.471427 9.423185 9.320729 40 H 7.154149 11.660846 8.233948 9.044429 9.016609 41 H 4.968123 9.379275 5.957602 6.602645 6.610187 42 H 4.912577 6.233854 2.330849 3.303515 4.067924 43 H 3.882245 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958772 4.654580 12.075060 16 C 4.499629 3.864046 3.573964 5.583785 12.923917 17 C 5.218655 4.490831 4.566162 6.621070 13.709904 18 C 5.917936 4.712110 5.055644 6.865630 13.692078 19 C 5.901180 4.252339 4.626228 6.160211 12.928508 20 C 5.221902 3.514924 3.597800 5.056106 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441840 7.958107 6.792557 2.305603 7.773700 24 C 8.859980 8.015755 6.988508 1.337405 6.858202 25 C 10.282704 9.326121 8.353178 2.437233 5.387201 26 C 11.269249 10.485802 9.432596 3.716300 4.831590 27 C 12.589939 11.710403 10.701856 4.858516 3.508415 28 C 13.006009 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986991 34 H 4.316014 4.223671 3.700135 5.788185 13.147781 35 H 6.750836 5.610067 6.065015 7.792656 14.367205 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634795 3.342288 7.711079 38 H 11.109312 10.540509 9.402646 4.075718 5.629974 39 H 13.381475 12.611294 11.554981 5.821336 3.491206 40 H 12.672847 11.249698 10.561471 4.855653 3.492996 41 H 10.215230 8.837853 8.121270 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802756 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559485 2.568578 3.622750 23 C 8.808032 7.152507 5.610280 4.727246 5.849973 24 C 9.018855 7.590064 5.664520 4.791295 5.769110 25 C 10.383947 9.015164 6.985196 6.162139 7.046382 26 C 11.484785 9.975299 8.100337 7.294057 8.253670 27 C 12.753101 11.299515 9.337656 8.555293 9.451393 28 C 13.025696 11.746389 9.601146 8.841507 9.606335 29 C 12.072777 10.950250 8.687160 7.940256 8.597437 30 C 10.729049 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154469 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451694 9.805095 8.141235 7.339039 8.390521 39 H 13.615653 12.079055 10.215537 9.441065 10.381698 40 H 12.469094 11.495892 9.143144 8.436065 8.970731 41 H 10.032702 9.047171 6.716814 5.958794 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005424 7.403248 6.311127 25 C 7.860054 8.854172 9.104448 8.441198 7.427834 26 C 8.978160 10.009007 10.353539 9.760304 8.737640 27 C 10.205360 11.173331 11.427582 10.790025 9.824484 28 C 10.446538 11.313108 11.397082 10.665146 9.782319 29 C 9.509702 10.311776 10.280695 9.477072 8.637187 30 C 8.183619 9.042790 9.079134 8.294131 7.385329 31 C 11.806786 12.625485 12.648684 11.896908 11.066914 32 H 5.022104 5.272424 5.523191 5.428420 5.116993 33 H 4.326182 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179465 8.815798 7.695209 38 H 9.019574 10.118995 10.601401 10.097358 9.031147 39 H 11.084430 12.076799 12.391903 11.797291 10.820094 40 H 9.928043 10.632418 10.461312 9.592840 8.845141 41 H 7.522087 8.312471 8.234564 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848792 10.014921 11.361001 33 H 4.654333 5.272038 6.597475 7.208645 8.652889 34 H 3.878789 4.603141 6.249860 6.590046 7.960241 35 H 6.019942 7.085485 9.179679 8.917389 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084218 5.896028 7.091711 43 H 2.764671 3.472122 5.189038 5.367200 6.681815 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493393 13.745696 13.970248 12.973709 11.643846 33 H 9.498646 10.850584 11.413427 10.727880 9.359918 34 H 8.962729 10.244835 10.626510 9.803559 8.458162 35 H 11.200824 12.229438 12.146160 11.013156 9.865948 36 H 6.255098 7.328275 7.317860 6.226124 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293306 9.444738 9.557066 8.540290 7.252820 43 H 7.687941 8.939148 9.300266 8.493916 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831817 4.165772 0.000000 34 H 12.013313 5.238455 3.875789 0.000000 35 H 13.354652 6.164880 7.358869 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203738 6.999237 10.108707 38 H 4.578058 12.489758 9.224879 8.874737 11.476842 39 H 2.673830 14.627310 11.564011 11.055348 13.195012 40 H 2.675628 13.320206 11.360375 10.322328 11.135892 41 H 4.595037 10.901769 8.938423 7.911330 9.007747 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675093 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335737 4.961976 4.307476 0.000000 41 H 4.118241 4.806561 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464799 10.376228 8.880173 43 H 3.312646 6.016613 7.648385 9.759167 9.028159 41 42 43 41 H 0.000000 42 H 6.517095 0.000000 43 H 6.661540 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988952837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2180 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000361 -0.000000043 -0.000000097 2 9 -0.000001376 0.000000838 0.000000607 3 9 0.000000120 -0.000000122 -0.000000097 4 8 -0.000000876 -0.000000065 -0.000000199 5 1 -0.000000926 0.000000179 0.000000029 6 7 -0.000001663 -0.000000574 -0.000000785 7 7 -0.000000930 -0.000000512 -0.000000653 8 7 -0.000000936 -0.000000523 -0.000000654 9 7 0.000000481 -0.000000002 0.000000100 10 7 0.000002596 0.000000218 0.000000619 11 6 -0.000001375 -0.000000531 -0.000000738 12 6 -0.000001375 -0.000000539 -0.000000733 13 6 -0.000000511 -0.000000477 -0.000000545 14 6 -0.000000506 -0.000000138 -0.000000190 15 6 -0.000000561 0.000000174 0.000000046 16 6 -0.000000953 0.000000388 0.000000224 17 6 -0.000000990 0.000000605 0.000000448 18 6 -0.000000651 0.000000615 0.000000498 19 6 -0.000000248 0.000000352 0.000000338 20 6 -0.000000224 0.000000157 0.000000108 21 6 -0.000000045 -0.000000070 -0.000000067 22 6 0.000000052 -0.000000034 -0.000000041 23 6 0.000000065 0.000000016 0.000000027 24 6 0.000000506 0.000000027 0.000000088 25 6 0.000000950 0.000000051 0.000000207 26 6 0.000000992 0.000000072 0.000000219 27 6 0.000001415 0.000000116 0.000000323 28 6 0.000001803 0.000000152 0.000000416 29 6 0.000001761 0.000000130 0.000000415 30 6 0.000001335 0.000000102 0.000000310 31 6 0.000002248 0.000000171 0.000000491 32 1 -0.000001490 -0.000000559 -0.000000777 33 1 -0.000001462 -0.000000528 -0.000000747 34 1 -0.000001227 0.000000390 0.000000197 35 1 -0.000000686 0.000000818 0.000000686 36 1 0.000000256 -0.000000083 -0.000000045 37 1 0.000000001 0.000000020 0.000000017 38 1 0.000000689 0.000000043 0.000000147 39 1 0.000001440 0.000000112 0.000000329 40 1 0.000002074 0.000000157 0.000000474 41 1 0.000001313 0.000000094 0.000000289 42 1 -0.000000222 -0.000000548 -0.000000570 43 1 -0.000000505 -0.000000650 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 3.37D-11 DEPred=-1.23D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00316 0.00515 0.00615 0.00819 Eigenvalues --- 0.01137 0.01496 0.01528 0.01692 0.01795 Eigenvalues --- 0.01822 0.01848 0.01957 0.02029 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02149 0.02173 Eigenvalues --- 0.02180 0.02191 0.02201 0.02211 0.02240 Eigenvalues --- 0.02340 0.02380 0.02429 0.02483 0.02507 Eigenvalues --- 0.02544 0.04081 0.04736 0.04957 0.05446 Eigenvalues --- 0.05624 0.06306 0.06660 0.07114 0.07348 Eigenvalues --- 0.07560 0.08459 0.09374 0.11394 0.12744 Eigenvalues --- 0.14788 0.15707 0.15832 0.15914 0.15966 Eigenvalues --- 0.16000 0.16006 0.16021 0.16042 0.16099 Eigenvalues --- 0.16223 0.16408 0.18685 0.21115 0.22030 Eigenvalues --- 0.22668 0.22889 0.23067 0.23649 0.23789 Eigenvalues --- 0.23947 0.24209 0.24307 0.24788 0.25033 Eigenvalues --- 0.25167 0.25375 0.25599 0.25884 0.26278 Eigenvalues --- 0.27488 0.28360 0.31806 0.33276 0.34371 Eigenvalues --- 0.34383 0.34751 0.34994 0.35251 0.35325 Eigenvalues --- 0.35359 0.35402 0.35450 0.35585 0.35828 Eigenvalues --- 0.35876 0.36049 0.36434 0.36683 0.39826 Eigenvalues --- 0.40664 0.40949 0.41308 0.41833 0.42404 Eigenvalues --- 0.43094 0.43684 0.44927 0.45601 0.45782 Eigenvalues --- 0.46512 0.46581 0.46857 0.47162 0.48790 Eigenvalues --- 0.49508 0.50551 0.51544 0.51838 0.52194 Eigenvalues --- 0.53751 0.54085 0.54265 0.56243 0.57316 Eigenvalues --- 0.59806 0.65750 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.25407719D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64899 0.35101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 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0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 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-3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 -0.00000 -3.03560 D58 0.06824 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-0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.619254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190596 5.354109 7.722196 2 9 0 -0.344616 7.429137 1.436345 3 9 0 2.935298 10.161329 4.811833 4 8 0 2.705956 5.928593 5.037247 5 1 0 1.759610 5.737553 4.981067 6 7 0 5.192519 6.072619 1.650342 7 7 0 4.919218 8.139582 2.530218 8 7 0 4.746489 7.191463 3.479076 9 7 0 1.871246 7.726629 8.747200 10 7 0 -0.085114 9.145820 15.957059 11 6 0 5.184453 7.418022 1.456085 12 6 0 4.908880 5.969438 2.936395 13 6 0 4.399280 7.547554 4.832458 14 6 0 2.894552 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109749 16 6 0 1.188529 7.401944 3.214825 17 6 0 0.434575 8.117088 2.295677 18 6 0 0.418772 9.513238 2.279180 19 6 0 1.253096 10.205494 3.141724 20 6 0 2.035541 9.495655 4.013515 21 6 0 2.541444 7.843363 6.467346 22 6 0 2.191618 7.121821 7.591969 23 6 0 1.765921 5.502189 9.344343 24 6 0 1.638467 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087325 6.426585 12.139284 27 6 0 0.738413 6.892053 13.397506 28 6 0 0.569000 8.267552 13.606995 29 6 0 0.752853 9.169310 12.548692 30 6 0 1.101161 8.693358 11.295435 31 6 0 0.208384 8.751767 14.903180 32 1 0 5.385830 7.880644 0.499125 33 1 0 4.813272 5.058834 3.509644 34 1 0 1.163270 6.319351 3.177508 35 1 0 -0.289930 10.011584 1.617413 36 1 0 2.551162 8.921210 6.593091 37 1 0 1.619576 4.619120 9.951751 38 1 0 1.218563 5.359179 11.999992 39 1 0 0.598074 6.196836 14.217732 40 1 0 0.621644 10.233139 12.713720 41 1 0 1.244554 9.382791 10.471191 42 1 0 4.654368 8.595580 4.973361 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811403 5.704893 5.639825 4.204149 4.794878 7 N 6.493141 5.423029 3.637193 4.009015 4.664711 8 N 5.283231 5.490774 3.725152 2.861209 3.645720 9 N 2.604125 7.645074 4.748377 4.206355 4.260592 10 N 9.347134 14.624141 11.591817 11.721046 11.640091 11 C 7.244795 5.529115 4.883183 4.602832 5.194133 12 C 5.538194 5.655095 4.998424 3.044360 3.761962 13 C 4.247361 5.835423 2.995912 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051154 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814800 2.875554 2.395535 2.693460 22 C 1.772503 6.664731 4.185788 2.866172 2.986577 23 C 1.683341 8.408563 6.604443 4.429058 4.369624 24 C 2.562535 8.546233 6.069024 4.898914 4.877802 25 C 3.992491 9.772831 7.075509 6.358727 6.313712 26 C 4.677401 10.844744 8.429404 7.301157 7.222659 27 C 6.056670 12.022096 9.446070 8.642535 8.556411 28 C 6.763770 12.233656 9.302721 9.136623 9.067805 29 C 6.318063 11.301190 8.099762 8.410627 8.370153 30 C 5.010538 10.044410 6.896092 7.027390 7.002970 31 C 8.187782 13.542924 10.547900 10.561477 10.485233 32 H 8.292506 5.824110 5.459495 5.620212 6.150619 33 H 4.971037 6.043237 5.590880 2.744237 3.456963 34 H 4.758285 2.556755 4.535626 2.447693 1.986689 35 H 8.069292 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179673 7.672415 5.200701 5.096882 38 H 4.386845 10.877449 8.813481 7.142575 7.049908 39 H 6.740794 12.875212 10.471425 9.423185 9.320734 40 H 7.154149 11.660843 8.233952 9.044429 9.016606 41 H 4.968123 9.379268 5.957606 6.602645 6.610182 42 H 4.912576 6.233853 2.330850 3.303515 4.067924 43 H 3.882242 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025492 0.000000 10 N 15.555711 14.364398 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433339 1.441873 4.663500 12.100455 14 C 4.352421 3.394933 2.484013 3.781470 11.377375 15 C 4.510344 3.316504 2.958772 4.654582 12.075064 16 C 4.499628 3.864045 3.573963 5.583789 12.923924 17 C 5.218654 4.490829 4.566161 6.621075 13.709914 18 C 5.917935 4.712109 5.055643 6.865635 13.692088 19 C 5.901180 4.252338 4.626228 6.160215 12.928517 20 C 5.221903 3.514925 3.597800 5.056108 12.135396 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839261 4.842325 1.342754 8.902517 23 C 8.441837 7.958104 6.792554 2.305603 7.773699 24 C 8.859978 8.015753 6.988506 1.337404 6.858202 25 C 10.282701 9.326120 8.353175 2.437233 5.387201 26 C 11.269242 10.485796 9.432589 3.716299 4.831590 27 C 12.589932 11.710398 10.701849 4.858516 3.508415 28 C 13.006006 11.901082 11.008366 5.060242 2.592687 29 C 12.168572 10.899026 10.105392 4.217045 3.509945 30 C 10.799783 9.576704 8.754404 2.832154 4.831430 31 C 14.410314 13.253563 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573024 13.986987 34 H 4.316013 4.223669 3.700133 5.788189 13.147788 35 H 6.750835 5.610065 6.065014 7.792662 14.367219 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852144 7.634793 3.342288 7.711077 38 H 11.109301 10.540498 9.402634 4.075717 5.629975 39 H 13.381466 12.611286 11.554971 5.821336 3.491205 40 H 12.672851 11.249704 10.561477 4.855654 3.492996 41 H 10.215236 8.837861 8.121277 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975270 43 H 3.976755 3.231227 2.076993 4.543455 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365871 3.996325 3.598175 2.565737 1.398679 17 C 4.873905 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452156 3.868580 2.433043 20 C 4.557702 4.674449 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833291 5.512338 3.559484 2.568578 3.622751 23 C 8.808029 7.152504 5.610277 4.727246 5.849975 24 C 9.018853 7.590061 5.664518 4.791295 5.769112 25 C 10.383945 9.015160 6.985193 6.162139 7.046385 26 C 11.484779 9.975291 8.100329 7.294056 8.253675 27 C 12.753095 11.299507 9.337649 8.555292 9.451399 28 C 13.025694 11.746386 9.601143 8.841507 9.606339 29 C 12.072779 10.950251 8.687162 7.940258 8.597439 30 C 10.729052 9.580815 7.345784 6.566468 7.266099 31 C 14.400156 13.154465 10.974205 10.236582 10.960857 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510021 3.769639 3.836549 2.794793 2.180940 35 H 6.059823 6.716122 6.196503 5.451135 3.887484 36 H 5.965117 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864992 6.519942 5.672733 6.812822 38 H 11.451684 9.805082 8.141222 7.339037 8.390527 39 H 13.615645 12.079045 10.215526 9.441064 10.381704 40 H 12.469099 11.495896 9.143150 8.436067 8.970732 41 H 10.032709 9.047177 6.716823 5.958796 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681522 4.983468 4.277764 3.001216 22 C 4.499339 5.668198 6.089958 5.494956 4.297067 23 C 6.443092 7.635042 8.235281 7.801061 6.666198 24 C 6.553115 7.636269 8.005430 7.403252 6.311129 25 C 7.860060 8.854179 9.104455 8.441203 7.427838 26 C 8.978170 10.009020 10.353552 9.760314 8.737645 27 C 10.205370 11.173345 11.427596 10.790035 9.824489 28 C 10.446544 11.313117 11.397091 10.665154 9.782323 29 C 9.509704 10.311779 10.280699 9.477076 8.637189 30 C 8.183620 9.042791 9.079136 8.294133 7.385331 31 C 11.806792 12.625494 12.648695 11.896915 11.066919 32 H 5.022103 5.272422 5.523190 5.428420 5.116994 33 H 4.326181 5.477191 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692595 37 H 7.301786 8.500322 9.179470 8.815801 7.695211 38 H 9.019587 10.119013 10.601418 10.097370 9.031152 39 H 11.084443 12.076816 12.391921 11.797303 10.820100 40 H 9.928042 10.632416 10.461311 9.592841 8.845143 41 H 7.522083 8.312466 8.234559 7.375500 6.506918 42 H 4.065619 5.020518 5.103037 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815833 9.848790 10.014919 11.361000 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878790 4.603143 6.249863 6.590051 7.960246 35 H 6.019943 7.085488 9.179685 8.917396 9.955677 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158199 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919793 4.625527 3.406408 41 H 4.481354 3.781380 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084215 5.896026 7.091708 43 H 2.764670 3.472119 5.189034 5.367195 6.681810 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493388 13.745692 13.970247 12.973712 11.643849 33 H 9.498637 10.850575 11.413422 10.727879 9.359919 34 H 8.962739 10.244845 10.626516 9.803560 8.458162 35 H 11.200841 12.229455 12.146172 11.013160 9.865950 36 H 6.255097 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293298 9.444730 9.557063 8.540294 7.252824 43 H 7.687928 8.939136 9.300260 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013319 5.238453 3.875788 0.000000 35 H 13.354665 6.164878 7.358868 4.263599 0.000000 36 H 8.635676 6.801069 5.435323 4.512441 5.832503 37 H 6.602036 10.685240 7.203734 6.999240 10.108713 38 H 4.578058 12.489749 9.224865 8.874751 11.476863 39 H 2.673830 14.627303 11.564000 11.055360 13.195033 40 H 2.675627 13.320211 11.360378 10.322327 11.135892 41 H 4.595037 10.901776 8.938427 7.911326 9.007742 42 H 10.880830 4.589658 3.830965 4.538070 6.141135 43 H 10.675087 5.132820 2.758117 4.520725 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550290 6.335735 4.961976 4.307476 0.000000 41 H 4.118245 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057376 8.464785 10.376217 8.880181 43 H 3.312646 6.016608 7.648365 9.759151 9.028165 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661551 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149020 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988338894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 227. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 -0.000000036 -0.000000076 2 9 -0.000001374 0.000000839 0.000000607 3 9 0.000000151 -0.000000095 -0.000000074 4 8 -0.000000869 -0.000000054 -0.000000191 5 1 -0.000000942 0.000000169 0.000000026 6 7 -0.000001663 -0.000000541 -0.000000817 7 7 -0.000000930 -0.000000544 -0.000000643 8 7 -0.000000941 -0.000000502 -0.000000635 9 7 0.000000484 0.000000010 0.000000061 10 7 0.000002596 0.000000215 0.000000606 11 6 -0.000001371 -0.000000555 -0.000000753 12 6 -0.000001373 -0.000000520 -0.000000722 13 6 -0.000000520 -0.000000485 -0.000000555 14 6 -0.000000493 -0.000000099 -0.000000201 15 6 -0.000000554 0.000000112 0.000000066 16 6 -0.000000943 0.000000390 0.000000238 17 6 -0.000000991 0.000000620 0.000000441 18 6 -0.000000647 0.000000610 0.000000502 19 6 -0.000000285 0.000000392 0.000000301 20 6 -0.000000244 0.000000125 0.000000096 21 6 -0.000000045 -0.000000082 -0.000000087 22 6 0.000000047 -0.000000037 -0.000000009 23 6 0.000000077 -0.000000003 0.000000006 24 6 0.000000501 0.000000016 0.000000094 25 6 0.000000951 0.000000071 0.000000209 26 6 0.000000979 0.000000066 0.000000226 27 6 0.000001401 0.000000125 0.000000327 28 6 0.000001801 0.000000136 0.000000431 29 6 0.000001774 0.000000129 0.000000416 30 6 0.000001352 0.000000101 0.000000298 31 6 0.000002248 0.000000175 0.000000501 32 1 -0.000001492 -0.000000561 -0.000000774 33 1 -0.000001463 -0.000000539 -0.000000740 34 1 -0.000001229 0.000000399 0.000000195 35 1 -0.000000681 0.000000815 0.000000698 36 1 0.000000256 -0.000000083 -0.000000044 37 1 -0.000000002 0.000000020 0.000000020 38 1 0.000000681 0.000000036 0.000000142 39 1 0.000001432 0.000000112 0.000000322 40 1 0.000002081 0.000000165 0.000000477 41 1 0.000001321 0.000000093 0.000000294 42 1 -0.000000219 -0.000000551 -0.000000567 43 1 -0.000000500 -0.000000651 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 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 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= -4.37D-11 DEPred=-2.62D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00040 0.00324 0.00514 0.00623 0.00814 Eigenvalues --- 0.01135 0.01495 0.01525 0.01694 0.01796 Eigenvalues --- 0.01816 0.01847 0.01938 0.02032 0.02066 Eigenvalues --- 0.02080 0.02126 0.02133 0.02144 0.02173 Eigenvalues --- 0.02181 0.02191 0.02200 0.02207 0.02239 Eigenvalues --- 0.02344 0.02382 0.02429 0.02482 0.02505 Eigenvalues --- 0.02538 0.04072 0.04724 0.04966 0.05426 Eigenvalues --- 0.05598 0.06281 0.06665 0.07166 0.07352 Eigenvalues --- 0.07565 0.08459 0.09369 0.11511 0.12755 Eigenvalues --- 0.14892 0.15680 0.15824 0.15913 0.15966 Eigenvalues --- 0.16000 0.16006 0.16018 0.16042 0.16103 Eigenvalues --- 0.16214 0.16392 0.18717 0.20966 0.22030 Eigenvalues --- 0.22670 0.22901 0.23068 0.23622 0.23787 Eigenvalues --- 0.23934 0.24216 0.24310 0.24774 0.25015 Eigenvalues --- 0.25161 0.25369 0.25603 0.25884 0.26282 Eigenvalues --- 0.27484 0.28355 0.31816 0.33411 0.34355 Eigenvalues --- 0.34391 0.34737 0.34994 0.35249 0.35324 Eigenvalues --- 0.35358 0.35396 0.35451 0.35585 0.35829 Eigenvalues --- 0.35872 0.36068 0.36359 0.36642 0.39817 Eigenvalues --- 0.40545 0.40792 0.41270 0.41829 0.42407 Eigenvalues --- 0.43095 0.43744 0.44900 0.45598 0.45785 Eigenvalues --- 0.46435 0.46571 0.46853 0.47149 0.48770 Eigenvalues --- 0.49519 0.50631 0.51481 0.51759 0.52189 Eigenvalues --- 0.53754 0.54058 0.54281 0.56240 0.57310 Eigenvalues --- 0.59813 0.65907 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.76189220D-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= 4.04772868D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 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-0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96190 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05721 -0.00000 0.00000 -0.00005 -0.00005 0.05716 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06736 D82 -3.07387 -0.00000 0.00000 -0.00005 -0.00005 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.541203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190619 5.354107 7.722201 2 9 0 -0.344628 7.429112 1.436364 3 9 0 2.935289 10.161328 4.811831 4 8 0 2.705974 5.928591 5.037250 5 1 0 1.759630 5.737544 4.981073 6 7 0 5.192519 6.072636 1.650331 7 7 0 4.919211 8.139597 2.530211 8 7 0 4.746492 7.191475 3.479069 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085131 9.145829 15.957051 11 6 0 5.184444 7.418040 1.456076 12 6 0 4.908887 5.969452 2.936385 13 6 0 4.399287 7.547563 4.832452 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003235 8.103127 4.109753 16 6 0 1.188527 7.401930 3.214835 17 6 0 0.434564 8.117069 2.295691 18 6 0 0.418753 9.513219 2.279192 19 6 0 1.253078 10.205481 3.141730 20 6 0 2.035532 9.495648 4.013517 21 6 0 2.541454 7.843361 6.467348 22 6 0 2.191632 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344347 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087265 6.426581 12.139271 27 6 0 0.738349 6.892052 13.397490 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752907 9.169317 12.548700 30 6 0 1.101218 8.693363 11.295445 31 6 0 0.208372 8.751773 14.903173 32 1 0 5.385814 7.880664 0.499115 33 1 0 4.813286 5.058847 3.509633 34 1 0 1.163274 6.319337 3.177520 35 1 0 -0.289955 10.011560 1.617428 36 1 0 2.551167 8.921208 6.593092 37 1 0 1.619601 4.619117 9.951756 38 1 0 1.218454 5.359170 11.999969 39 1 0 0.597961 6.196832 14.217706 40 1 0 0.621742 10.233150 12.713737 41 1 0 1.244658 9.382798 10.471211 42 1 0 4.654368 8.595590 4.973356 43 1 0 4.976530 6.932578 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811409 5.704893 5.639819 4.204150 4.794878 7 N 6.493145 5.423034 3.637187 4.009016 4.664712 8 N 5.283236 5.490776 3.725149 2.861210 3.645721 9 N 2.604125 7.645063 4.748377 4.206355 4.260590 10 N 9.347135 14.624117 11.591812 11.721046 11.640087 11 C 7.244800 5.529119 4.883177 4.602834 5.194133 12 C 5.538201 5.655094 4.998420 3.044361 3.761961 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791875 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664724 4.185789 2.866172 2.986576 23 C 1.683341 8.408551 6.604444 4.429059 4.369621 24 C 2.562535 8.546220 6.069024 4.898915 4.877799 25 C 3.992492 9.772814 7.075508 6.358728 6.313709 26 C 4.677402 10.844704 8.429407 7.301157 7.222648 27 C 6.056671 12.022056 9.446072 8.642535 8.556400 28 C 6.763771 12.233635 9.302718 9.136623 9.067802 29 C 6.318064 11.301191 8.099755 8.410627 8.370158 30 C 5.010538 10.044416 6.896086 7.027390 7.002976 31 C 8.187783 13.542902 10.547896 10.561477 10.485230 32 H 8.292511 5.824114 5.459488 5.620214 6.150620 33 H 4.971045 6.043235 5.590877 2.744237 3.456961 34 H 4.758281 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204163 3.376443 3.655250 37 H 2.416027 9.179660 7.672416 5.200701 5.096879 38 H 4.386847 10.877391 8.813488 7.142577 7.049890 39 H 6.740795 12.875158 10.471429 9.423186 9.320719 40 H 7.154150 11.660859 8.233941 9.044429 9.016615 41 H 4.968123 9.379295 5.957595 6.602645 6.610196 42 H 4.912579 6.233855 2.330849 3.303515 4.067924 43 H 3.882249 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936249 6.025496 0.000000 10 N 15.555717 14.364399 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788259 14.302703 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654578 12.075055 16 C 4.499627 3.864048 3.573965 5.583781 12.923909 17 C 5.218652 4.490832 4.566162 6.621066 13.709894 18 C 5.917931 4.712109 5.055642 6.865626 13.692067 19 C 5.901175 4.252336 4.626226 6.160208 12.928500 20 C 5.221898 3.514922 3.597798 5.056104 12.135385 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441845 7.958109 6.792561 2.305603 7.773701 24 C 8.859984 8.015757 6.988512 1.337405 6.858203 25 C 10.282707 9.326123 8.353181 2.437233 5.387201 26 C 11.269261 10.485812 9.432608 3.716301 4.831590 27 C 12.589949 11.710412 10.701867 4.858516 3.508415 28 C 13.006013 11.901084 11.008371 5.060241 2.592687 29 C 12.168568 10.899016 10.105384 4.217043 3.509945 30 C 10.799777 9.576694 8.754395 2.832152 4.831430 31 C 14.410320 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573030 13.986998 34 H 4.316015 4.223674 3.700136 5.788181 13.147774 35 H 6.750832 5.610066 6.065013 7.792652 14.367193 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153803 8.852148 7.634799 3.342289 7.711082 38 H 11.109331 10.540526 9.402667 4.075720 5.629974 39 H 13.381491 12.611307 11.554997 5.821337 3.491205 40 H 12.672838 11.249685 10.561460 4.855651 3.492996 41 H 10.215219 8.837838 8.121256 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543463 11.802762 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741152 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105575 5.599200 4.452156 3.868580 2.433043 20 C 4.557698 4.674445 3.170650 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622748 23 C 8.808035 7.152512 5.610283 4.727247 5.849971 24 C 9.018858 7.590068 5.664524 4.791295 5.769108 25 C 10.383949 9.015168 6.985199 6.162139 7.046379 26 C 11.484794 9.975312 8.100350 7.294059 8.253663 27 C 12.753110 11.299527 9.337668 8.555294 9.451386 28 C 13.025697 11.746394 9.601149 8.841506 9.606331 29 C 12.072771 10.950247 8.687154 7.940254 8.597436 30 C 10.729043 9.580810 7.345774 6.566465 7.266098 31 C 14.400158 13.154473 10.974211 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510025 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716119 6.196504 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671415 37 H 9.629052 7.865001 6.519948 5.672734 6.812818 38 H 11.451712 9.805116 8.141257 7.339044 8.390512 39 H 13.615666 12.079072 10.215553 9.441068 10.381688 40 H 12.469082 11.495883 9.143132 8.436061 8.970733 41 H 10.032689 9.047160 6.716798 5.958790 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681520 4.983466 4.277763 3.001215 22 C 4.499334 5.668193 6.089953 5.494953 4.297065 23 C 6.443084 7.635033 8.235272 7.801055 6.666195 24 C 6.553106 7.636257 8.005419 7.403245 6.311125 25 C 7.860049 8.854165 9.104441 8.441193 7.427831 26 C 8.978146 10.008988 10.353521 9.760293 8.737634 27 C 10.205347 11.173313 11.427564 10.790013 9.824477 28 C 10.446531 11.313099 11.397073 10.665139 9.782314 29 C 9.509703 10.311778 10.280697 9.477072 8.637185 30 C 8.183622 9.042794 9.079138 8.294133 7.385329 31 C 11.806778 12.625475 12.648674 11.896900 11.066909 32 H 5.022105 5.272424 5.523188 5.428415 5.116990 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301779 8.500313 9.179461 8.815795 7.695208 38 H 9.019553 10.118968 10.601375 10.097343 9.031139 39 H 11.084412 12.076773 12.391879 11.797274 10.820086 40 H 9.928050 10.632428 10.461321 9.592845 8.845142 41 H 7.522099 8.312488 8.234580 7.375512 6.506922 42 H 4.065621 5.020520 5.103038 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654333 5.272041 6.597481 7.208650 8.652895 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019941 7.085482 9.179675 8.917383 9.955660 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472125 5.189044 5.367206 6.681822 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745704 13.970248 12.973702 11.643839 33 H 9.498661 10.850598 11.413433 10.727878 9.359916 34 H 8.962714 10.244821 10.626503 9.803561 8.458165 35 H 11.200803 12.229416 12.146150 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557068 8.540281 7.252810 43 H 7.687962 8.939167 9.300272 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013306 5.238458 3.875787 0.000000 35 H 13.354641 6.164876 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832502 37 H 6.602041 10.685245 7.203744 6.999232 10.108703 38 H 4.578058 12.489774 9.224902 8.874715 11.476812 39 H 2.673830 14.627322 11.564030 11.055328 13.194982 40 H 2.675628 13.320193 11.360369 10.322336 11.135905 41 H 4.595037 10.901756 8.938413 7.911343 9.007767 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675099 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464822 10.376246 8.880156 43 H 3.312646 6.016617 7.648418 9.759193 9.028144 41 42 43 41 H 0.000000 42 H 6.517073 0.000000 43 H 6.661519 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990042815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3402 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2506. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000364 -0.000000037 -0.000000112 2 9 -0.000001363 0.000000846 0.000000604 3 9 0.000000125 -0.000000135 -0.000000116 4 8 -0.000000824 -0.000000073 -0.000000209 5 1 -0.000000966 0.000000186 0.000000026 6 7 -0.000001615 -0.000000568 -0.000000804 7 7 -0.000000971 -0.000000540 -0.000000670 8 7 -0.000000867 -0.000000545 -0.000000661 9 7 0.000000495 0.000000005 0.000000060 10 7 0.000002602 0.000000207 0.000000586 11 6 -0.000001375 -0.000000503 -0.000000739 12 6 -0.000001447 -0.000000516 -0.000000697 13 6 -0.000000550 -0.000000479 -0.000000526 14 6 -0.000000498 -0.000000098 -0.000000188 15 6 -0.000000525 0.000000123 0.000000110 16 6 -0.000000963 0.000000400 0.000000205 17 6 -0.000001000 0.000000638 0.000000448 18 6 -0.000000614 0.000000588 0.000000502 19 6 -0.000000279 0.000000314 0.000000321 20 6 -0.000000235 0.000000209 0.000000120 21 6 -0.000000040 -0.000000104 -0.000000137 22 6 0.000000047 -0.000000009 0.000000018 23 6 0.000000072 0.000000002 0.000000024 24 6 0.000000470 0.000000024 0.000000147 25 6 0.000000960 0.000000078 0.000000194 26 6 0.000000993 0.000000073 0.000000203 27 6 0.000001420 0.000000129 0.000000315 28 6 0.000001813 0.000000124 0.000000370 29 6 0.000001757 0.000000133 0.000000413 30 6 0.000001344 0.000000070 0.000000284 31 6 0.000002221 0.000000213 0.000000596 32 1 -0.000001483 -0.000000564 -0.000000790 33 1 -0.000001467 -0.000000538 -0.000000739 34 1 -0.000001239 0.000000383 0.000000191 35 1 -0.000000701 0.000000819 0.000000693 36 1 0.000000258 -0.000000072 -0.000000035 37 1 0.000000003 0.000000007 0.000000030 38 1 0.000000693 0.000000033 0.000000134 39 1 0.000001438 0.000000108 0.000000340 40 1 0.000002068 0.000000165 0.000000480 41 1 0.000001311 0.000000097 0.000000283 42 1 -0.000000207 -0.000000537 -0.000000570 43 1 -0.000000497 -0.000000658 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002602 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= 8.19D-12 DEPred=-2.54D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00315 0.00514 0.00615 0.00813 Eigenvalues --- 0.01130 0.01496 0.01529 0.01692 0.01795 Eigenvalues --- 0.01820 0.01848 0.01950 0.02027 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02147 0.02173 Eigenvalues --- 0.02181 0.02191 0.02201 0.02210 0.02241 Eigenvalues --- 0.02341 0.02381 0.02430 0.02482 0.02506 Eigenvalues --- 0.02541 0.04082 0.04733 0.04960 0.05443 Eigenvalues --- 0.05622 0.06300 0.06661 0.07119 0.07346 Eigenvalues --- 0.07560 0.08459 0.09367 0.11423 0.12749 Eigenvalues --- 0.14830 0.15699 0.15810 0.15914 0.15965 Eigenvalues --- 0.16000 0.16006 0.16019 0.16044 0.16101 Eigenvalues --- 0.16220 0.16400 0.18684 0.21040 0.22031 Eigenvalues --- 0.22669 0.22894 0.23068 0.23648 0.23796 Eigenvalues --- 0.23937 0.24210 0.24308 0.24778 0.25024 Eigenvalues --- 0.25169 0.25371 0.25605 0.25884 0.26278 Eigenvalues --- 0.27481 0.28354 0.31809 0.33297 0.34367 Eigenvalues --- 0.34368 0.34746 0.34994 0.35249 0.35325 Eigenvalues --- 0.35359 0.35399 0.35451 0.35586 0.35829 Eigenvalues --- 0.35874 0.36056 0.36410 0.36675 0.39814 Eigenvalues --- 0.40626 0.40899 0.41319 0.41820 0.42404 Eigenvalues --- 0.43090 0.43714 0.44911 0.45597 0.45783 Eigenvalues --- 0.46498 0.46579 0.46857 0.47152 0.48796 Eigenvalues --- 0.49503 0.50576 0.51530 0.51788 0.52188 Eigenvalues --- 0.53737 0.54086 0.54270 0.56223 0.57284 Eigenvalues --- 0.59795 0.65745 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.23547332D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35163 0.64837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 -0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 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2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 -0.00000 0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 0.00000 -0.00000 3.13666 D5 -2.88438 -0.00000 -0.00000 0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 -0.00000 0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 0.00000 -0.03059 D20 1.78163 0.00000 -0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 -0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 -0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 -0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 -0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 -0.00000 0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 -0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 -0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 -0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 -0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 -0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 -0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00003 0.00000 0.00003 -3.08471 D80 0.05716 0.00000 0.00003 0.00000 0.00003 0.05719 D81 0.06736 0.00000 0.00004 0.00000 0.00004 0.06739 D82 -3.07392 0.00000 0.00004 0.00000 0.00004 -3.07389 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.089002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190605 5.354108 7.722198 2 9 0 -0.344622 7.429129 1.436354 3 9 0 2.935296 10.161328 4.811832 4 8 0 2.705963 5.928593 5.037248 5 1 0 1.759618 5.737549 4.981069 6 7 0 5.192519 6.072625 1.650337 7 7 0 4.919216 8.139587 2.530214 8 7 0 4.746491 7.191467 3.479073 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085122 9.145823 15.957055 11 6 0 5.184449 7.418028 1.456081 12 6 0 4.908883 5.969443 2.936391 13 6 0 4.399284 7.547557 4.832455 14 6 0 2.894556 7.320996 5.129490 15 6 0 2.003236 8.103132 4.109751 16 6 0 1.188528 7.401939 3.214830 17 6 0 0.434570 8.117082 2.295684 18 6 0 0.418764 9.513232 2.279187 19 6 0 1.253089 10.205489 3.141728 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541449 7.843362 6.467347 22 6 0 2.191624 7.121820 7.591970 23 6 0 1.765928 5.502188 9.344344 24 6 0 1.638470 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087304 6.426584 12.139279 27 6 0 0.738390 6.892053 13.397500 28 6 0 0.568997 8.267554 13.606992 29 6 0 0.752871 9.169312 12.548694 30 6 0 1.101181 8.693360 11.295438 31 6 0 0.208379 8.751769 14.903177 32 1 0 5.385823 7.880651 0.499120 33 1 0 4.813278 5.058838 3.509640 34 1 0 1.163271 6.319346 3.177513 35 1 0 -0.289941 10.011576 1.617421 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619585 4.619119 9.951753 38 1 0 1.218525 5.359176 11.999984 39 1 0 0.598033 6.196835 14.217722 40 1 0 0.621678 10.233143 12.713725 41 1 0 1.244590 9.382793 10.471197 42 1 0 4.654369 8.595584 4.973359 43 1 0 4.976523 6.932570 5.526988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639823 4.204149 4.794878 7 N 6.493143 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624129 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194133 12 C 5.538197 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408557 6.604443 4.429059 4.369623 24 C 2.562535 8.546227 6.069024 4.898914 4.877801 25 C 3.992491 9.772822 7.075508 6.358728 6.313711 26 C 4.677401 10.844727 8.429405 7.301157 7.222655 27 C 6.056670 12.022079 9.446071 8.642535 8.556407 28 C 6.763770 12.233646 9.302720 9.136623 9.067803 29 C 6.318063 11.301187 8.099760 8.410627 8.370155 30 C 5.010538 10.044410 6.896090 7.027390 7.002972 31 C 8.187782 13.542913 10.547899 10.561477 10.485232 32 H 8.292508 5.824112 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590879 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179666 7.672416 5.200701 5.096881 38 H 4.386846 10.877426 8.813483 7.142576 7.049901 39 H 6.740794 12.875190 10.471426 9.423185 9.320729 40 H 7.154149 11.660846 8.233948 9.044429 9.016609 41 H 4.968123 9.379275 5.957602 6.602645 6.610187 42 H 4.912577 6.233854 2.330849 3.303515 4.067924 43 H 3.882245 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788256 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958772 4.654580 12.075060 16 C 4.499629 3.864046 3.573964 5.583785 12.923917 17 C 5.218655 4.490831 4.566162 6.621070 13.709904 18 C 5.917936 4.712110 5.055644 6.865630 13.692078 19 C 5.901179 4.252339 4.626228 6.160211 12.928508 20 C 5.221902 3.514924 3.597800 5.056106 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441840 7.958107 6.792557 2.305603 7.773700 24 C 8.859980 8.015755 6.988509 1.337405 6.858202 25 C 10.282704 9.326121 8.353178 2.437233 5.387201 26 C 11.269249 10.485802 9.432596 3.716300 4.831590 27 C 12.589939 11.710403 10.701856 4.858516 3.508415 28 C 13.006009 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986991 34 H 4.316014 4.223671 3.700135 5.788185 13.147781 35 H 6.750836 5.610067 6.065015 7.792656 14.367205 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634795 3.342288 7.711079 38 H 11.109312 10.540509 9.402646 4.075718 5.629974 39 H 13.381476 12.611294 11.554981 5.821336 3.491205 40 H 12.672847 11.249698 10.561471 4.855653 3.492996 41 H 10.215230 8.837853 8.121270 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802756 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559485 2.568578 3.622750 23 C 8.808032 7.152507 5.610280 4.727246 5.849973 24 C 9.018855 7.590064 5.664520 4.791295 5.769110 25 C 10.383947 9.015164 6.985196 6.162139 7.046382 26 C 11.484785 9.975299 8.100337 7.294057 8.253670 27 C 12.753101 11.299515 9.337656 8.555293 9.451393 28 C 13.025696 11.746390 9.601146 8.841507 9.606335 29 C 12.072777 10.950250 8.687160 7.940256 8.597437 30 C 10.729049 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154469 10.974208 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451694 9.805095 8.141235 7.339039 8.390521 39 H 13.615653 12.079055 10.215537 9.441065 10.381698 40 H 12.469094 11.495892 9.143144 8.436065 8.970731 41 H 10.032702 9.047172 6.716814 5.958794 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005424 7.403248 6.311127 25 C 7.860054 8.854172 9.104448 8.441198 7.427834 26 C 8.978160 10.009007 10.353539 9.760304 8.737640 27 C 10.205360 11.173331 11.427582 10.790025 9.824484 28 C 10.446538 11.313108 11.397082 10.665146 9.782319 29 C 9.509702 10.311776 10.280695 9.477072 8.637187 30 C 8.183619 9.042790 9.079134 8.294131 7.385329 31 C 11.806786 12.625485 12.648684 11.896908 11.066914 32 H 5.022104 5.272424 5.523191 5.428420 5.116993 33 H 4.326181 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179465 8.815798 7.695209 38 H 9.019573 10.118995 10.601400 10.097358 9.031147 39 H 11.084430 12.076799 12.391903 11.797291 10.820094 40 H 9.928043 10.632418 10.461312 9.592840 8.845141 41 H 7.522087 8.312471 8.234564 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597475 7.208645 8.652889 34 H 3.878789 4.603141 6.249860 6.590046 7.960241 35 H 6.019942 7.085485 9.179679 8.917389 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084218 5.896028 7.091711 43 H 2.764671 3.472122 5.189038 5.367200 6.681815 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493393 13.745696 13.970248 12.973709 11.643846 33 H 9.498646 10.850584 11.413427 10.727880 9.359918 34 H 8.962729 10.244835 10.626510 9.803559 8.458162 35 H 11.200824 12.229438 12.146160 11.013156 9.865948 36 H 6.255098 7.328275 7.317860 6.226124 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293306 9.444738 9.557066 8.540290 7.252820 43 H 7.687941 8.939148 9.300266 8.493916 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831817 4.165772 0.000000 34 H 12.013313 5.238455 3.875789 0.000000 35 H 13.354652 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602037 10.685242 7.203739 6.999237 10.108707 38 H 4.578058 12.489759 9.224879 8.874737 11.476842 39 H 2.673830 14.627310 11.564011 11.055348 13.195012 40 H 2.675628 13.320205 11.360375 10.322328 11.135892 41 H 4.595037 10.901769 8.938423 7.911330 9.007747 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675093 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335737 4.961976 4.307476 0.000000 41 H 4.118241 4.806561 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464799 10.376228 8.880173 43 H 3.312646 6.016613 7.648385 9.759167 9.028159 41 42 43 41 H 0.000000 42 H 6.517095 0.000000 43 H 6.661540 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988959640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1978 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3031 2922. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000361 -0.000000033 -0.000000091 2 9 -0.000001377 0.000000834 0.000000603 3 9 0.000000138 -0.000000108 -0.000000083 4 8 -0.000000873 -0.000000065 -0.000000198 5 1 -0.000000932 0.000000175 0.000000027 6 7 -0.000001661 -0.000000546 -0.000000800 7 7 -0.000000932 -0.000000519 -0.000000649 8 7 -0.000000935 -0.000000504 -0.000000646 9 7 0.000000481 0.000000004 0.000000076 10 7 0.000002595 0.000000217 0.000000611 11 6 -0.000001373 -0.000000560 -0.000000742 12 6 -0.000001376 -0.000000541 -0.000000734 13 6 -0.000000516 -0.000000479 -0.000000550 14 6 -0.000000509 -0.000000111 -0.000000186 15 6 -0.000000551 0.000000144 0.000000060 16 6 -0.000000942 0.000000385 0.000000236 17 6 -0.000000995 0.000000609 0.000000442 18 6 -0.000000652 0.000000614 0.000000496 19 6 -0.000000264 0.000000386 0.000000323 20 6 -0.000000233 0.000000129 0.000000101 21 6 -0.000000045 -0.000000076 -0.000000080 22 6 0.000000051 -0.000000038 -0.000000031 23 6 0.000000074 0.000000003 0.000000012 24 6 0.000000506 0.000000023 0.000000100 25 6 0.000000944 0.000000067 0.000000208 26 6 0.000000980 0.000000065 0.000000221 27 6 0.000001401 0.000000116 0.000000322 28 6 0.000001801 0.000000142 0.000000425 29 6 0.000001776 0.000000133 0.000000412 30 6 0.000001351 0.000000100 0.000000301 31 6 0.000002246 0.000000176 0.000000504 32 1 -0.000001492 -0.000000560 -0.000000772 33 1 -0.000001462 -0.000000535 -0.000000742 34 1 -0.000001228 0.000000393 0.000000195 35 1 -0.000000685 0.000000817 0.000000691 36 1 0.000000256 -0.000000087 -0.000000043 37 1 -0.000000000 0.000000021 0.000000018 38 1 0.000000681 0.000000042 0.000000143 39 1 0.000001432 0.000000111 0.000000326 40 1 0.000002081 0.000000163 0.000000477 41 1 0.000001321 0.000000093 0.000000294 42 1 -0.000000221 -0.000000550 -0.000000569 43 1 -0.000000501 -0.000000652 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000006 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= -6.82D-12 DEPred=-5.09D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00331 0.00514 0.00626 0.00811 Eigenvalues --- 0.01134 0.01497 0.01526 0.01694 0.01797 Eigenvalues --- 0.01817 0.01849 0.01940 0.02035 0.02066 Eigenvalues --- 0.02081 0.02127 0.02133 0.02145 0.02173 Eigenvalues --- 0.02181 0.02192 0.02201 0.02209 0.02242 Eigenvalues --- 0.02347 0.02383 0.02429 0.02482 0.02505 Eigenvalues --- 0.02539 0.04076 0.04727 0.04969 0.05431 Eigenvalues --- 0.05609 0.06291 0.06664 0.07171 0.07352 Eigenvalues --- 0.07564 0.08459 0.09368 0.11499 0.12759 Eigenvalues --- 0.14903 0.15684 0.15820 0.15913 0.15967 Eigenvalues --- 0.16000 0.16006 0.16017 0.16043 0.16103 Eigenvalues --- 0.16218 0.16397 0.18707 0.20987 0.22032 Eigenvalues --- 0.22674 0.22903 0.23070 0.23630 0.23790 Eigenvalues --- 0.23934 0.24214 0.24311 0.24775 0.25017 Eigenvalues --- 0.25163 0.25371 0.25609 0.25885 0.26282 Eigenvalues --- 0.27487 0.28351 0.31823 0.33335 0.34358 Eigenvalues --- 0.34379 0.34735 0.34994 0.35248 0.35324 Eigenvalues --- 0.35358 0.35398 0.35451 0.35586 0.35830 Eigenvalues --- 0.35871 0.36059 0.36357 0.36640 0.39811 Eigenvalues --- 0.40582 0.40793 0.41266 0.41825 0.42406 Eigenvalues --- 0.43090 0.43746 0.44901 0.45596 0.45786 Eigenvalues --- 0.46450 0.46574 0.46856 0.47148 0.48785 Eigenvalues --- 0.49526 0.50623 0.51506 0.51746 0.52184 Eigenvalues --- 0.53760 0.54073 0.54282 0.56223 0.57275 Eigenvalues --- 0.59797 0.65767 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.36591463D-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: 0.64069 0.35931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 -0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 -0.00000 0.00000 2.05938 A30 2.07378 0.00000 -0.00000 0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 -0.00000 0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 0.00000 2.04659 A41 2.08579 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0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 -0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 -0.00001 0.00000 -0.00001 -3.08473 D80 0.05719 -0.00000 -0.00001 0.00000 -0.00001 0.05718 D81 0.06739 -0.00000 -0.00001 -0.00000 -0.00001 0.06738 D82 -3.07389 -0.00000 -0.00001 -0.00000 -0.00001 -3.07390 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.135207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811831 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871252 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957053 11 6 0 5.184447 7.418032 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894559 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397496 28 6 0 0.568995 8.267555 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751771 14.903175 32 1 0 5.385820 7.880655 0.499118 33 1 0 4.813282 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619591 4.619119 9.951754 38 1 0 1.218499 5.359174 11.999978 39 1 0 0.598007 6.196834 14.217716 40 1 0 0.621701 10.233145 12.713729 41 1 0 1.244615 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637189 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194133 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604444 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898915 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022069 9.446071 8.642535 8.556404 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824114 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875177 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233945 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923913 17 C 5.218655 4.490831 4.566162 6.621068 13.709899 18 C 5.917935 4.712110 5.055644 6.865627 13.692072 19 C 5.901179 4.252338 4.626228 6.160209 12.928504 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015756 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432601 3.716300 4.831590 27 C 12.589943 11.710407 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899020 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986994 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792653 14.367199 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109319 10.540515 9.402654 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249693 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046380 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687158 7.940255 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266097 31 C 14.400158 13.154470 10.974209 10.236582 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451701 9.805102 8.141243 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047167 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636260 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104444 8.441195 7.427833 26 C 8.978154 10.008999 10.353531 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782316 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079134 8.294131 7.385328 31 C 11.806782 12.625480 12.648680 11.896904 11.066911 32 H 5.022105 5.272425 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601390 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208647 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493397 13.745699 13.970248 12.973707 11.643843 33 H 9.498652 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244829 10.626507 9.803559 8.458162 35 H 11.200815 12.229429 12.146155 11.013155 9.865948 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444743 9.557067 8.540288 7.252817 43 H 7.687949 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354646 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203741 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564018 11.055340 13.195000 40 H 2.675628 13.320201 11.360373 10.322330 11.135895 41 H 4.595037 10.901764 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464808 10.376235 8.880167 43 H 3.312646 6.016615 7.648397 9.759177 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989364762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2031 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2134 1816. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 -0.000000024 -0.000000002 2 9 -0.000001381 0.000000822 0.000000590 3 9 0.000000183 -0.000000054 -0.000000034 4 8 -0.000000886 -0.000000059 -0.000000192 5 1 -0.000000927 0.000000165 0.000000020 6 7 -0.000001657 -0.000000526 -0.000000825 7 7 -0.000000930 -0.000000549 -0.000000633 8 7 -0.000000947 -0.000000483 -0.000000631 9 7 0.000000491 -0.000000086 0.000000067 10 7 0.000002603 0.000000206 0.000000583 11 6 -0.000001369 -0.000000579 -0.000000751 12 6 -0.000001374 -0.000000521 -0.000000729 13 6 -0.000000510 -0.000000478 -0.000000556 14 6 -0.000000538 -0.000000065 -0.000000135 15 6 -0.000000514 0.000000008 0.000000098 16 6 -0.000000921 0.000000413 0.000000246 17 6 -0.000001012 0.000000569 0.000000446 18 6 -0.000000750 0.000000409 0.000000403 19 6 -0.000000277 0.000000879 0.000000293 20 6 -0.000000192 -0.000000107 0.000000150 21 6 -0.000000070 -0.000000121 -0.000000012 22 6 0.000000059 0.000000020 -0.000000035 23 6 0.000000092 0.000000002 -0.000000068 24 6 0.000000521 0.000000088 0.000000024 25 6 0.000000946 0.000000063 0.000000211 26 6 0.000000991 0.000000071 0.000000205 27 6 0.000001418 0.000000074 0.000000315 28 6 0.000001811 0.000000111 0.000000397 29 6 0.000001774 0.000000161 0.000000363 30 6 0.000001349 0.000000082 0.000000277 31 6 0.000002216 0.000000220 0.000000611 32 1 -0.000001491 -0.000000561 -0.000000769 33 1 -0.000001464 -0.000000543 -0.000000737 34 1 -0.000001230 0.000000405 0.000000195 35 1 -0.000000680 0.000000837 0.000000684 36 1 0.000000258 -0.000000122 -0.000000051 37 1 0.000000005 0.000000050 -0.000000000 38 1 0.000000695 0.000000053 0.000000153 39 1 0.000001447 0.000000116 0.000000337 40 1 0.000002060 0.000000175 0.000000482 41 1 0.000001301 0.000000086 0.000000301 42 1 -0.000000218 -0.000000560 -0.000000572 43 1 -0.000000501 -0.000000647 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000040 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= 1.82D-12 DEPred=-1.14D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00045 0.00303 0.00514 0.00604 0.00813 Eigenvalues --- 0.01128 0.01492 0.01528 0.01691 0.01794 Eigenvalues --- 0.01819 0.01833 0.01955 0.02026 0.02066 Eigenvalues --- 0.02077 0.02127 0.02133 0.02148 0.02173 Eigenvalues --- 0.02181 0.02190 0.02201 0.02210 0.02242 Eigenvalues --- 0.02339 0.02383 0.02431 0.02482 0.02507 Eigenvalues --- 0.02543 0.04079 0.04733 0.04955 0.05437 Eigenvalues --- 0.05624 0.06293 0.06661 0.07105 0.07344 Eigenvalues --- 0.07580 0.08459 0.09379 0.11624 0.12744 Eigenvalues --- 0.14774 0.15681 0.15821 0.15918 0.15964 Eigenvalues --- 0.15999 0.16006 0.16022 0.16046 0.16107 Eigenvalues --- 0.16230 0.16422 0.18628 0.21073 0.22030 Eigenvalues --- 0.22666 0.22908 0.23067 0.23651 0.23794 Eigenvalues --- 0.23941 0.24231 0.24317 0.24778 0.25017 Eigenvalues --- 0.25174 0.25364 0.25611 0.25886 0.26297 Eigenvalues --- 0.27484 0.28346 0.31858 0.33287 0.34364 Eigenvalues --- 0.34422 0.34761 0.34995 0.35250 0.35324 Eigenvalues --- 0.35358 0.35399 0.35451 0.35586 0.35829 Eigenvalues --- 0.35868 0.36054 0.36396 0.36677 0.39793 Eigenvalues --- 0.40630 0.40939 0.41311 0.41824 0.42399 Eigenvalues --- 0.43030 0.43725 0.44829 0.45574 0.45802 Eigenvalues --- 0.46448 0.46578 0.46859 0.47151 0.48793 Eigenvalues --- 0.49706 0.50517 0.51523 0.51789 0.52184 Eigenvalues --- 0.53864 0.54117 0.54285 0.56346 0.57360 Eigenvalues --- 0.59785 0.65749 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.59312527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28252 0.71748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 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-0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-2.641090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190606 5.354108 7.722198 2 9 0 -0.344622 7.429127 1.436353 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705964 5.928593 5.037249 5 1 0 1.759619 5.737549 4.981069 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530215 8 7 0 4.746491 7.191468 3.479073 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085121 9.145824 15.957056 11 6 0 5.184449 7.418029 1.456081 12 6 0 4.908884 5.969444 2.936391 13 6 0 4.399283 7.547558 4.832455 14 6 0 2.894556 7.320996 5.129491 15 6 0 2.003235 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214830 17 6 0 0.434570 8.117081 2.295683 18 6 0 0.418764 9.513231 2.279186 19 6 0 1.253088 10.205489 3.141727 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541448 7.843362 6.467347 22 6 0 2.191624 7.121820 7.591970 23 6 0 1.765929 5.502188 9.344344 24 6 0 1.638471 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087300 6.426583 12.139278 27 6 0 0.738386 6.892052 13.397499 28 6 0 0.568997 8.267554 13.606993 29 6 0 0.752876 9.169313 12.548695 30 6 0 1.101185 8.693360 11.295439 31 6 0 0.208379 8.751769 14.903177 32 1 0 5.385823 7.880652 0.499120 33 1 0 4.813278 5.058839 3.509640 34 1 0 1.163271 6.319345 3.177513 35 1 0 -0.289941 10.011574 1.617420 36 1 0 2.551164 8.921209 6.593091 37 1 0 1.619586 4.619119 9.951753 38 1 0 1.218518 5.359175 11.999982 39 1 0 0.598027 6.196834 14.217721 40 1 0 0.621685 10.233143 12.713727 41 1 0 1.244597 9.382794 10.471199 42 1 0 4.654369 8.595584 4.973359 43 1 0 4.976523 6.932571 5.526988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704894 5.639823 4.204149 4.794878 7 N 6.493143 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645069 4.748376 4.206355 4.260592 10 N 9.347134 14.624130 11.591814 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194132 12 C 5.538197 5.655095 4.998423 3.044360 3.761961 13 C 4.247363 5.835423 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185788 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369623 24 C 2.562535 8.546227 6.069024 4.898914 4.877801 25 C 3.992492 9.772823 7.075508 6.358728 6.313711 26 C 4.677401 10.844726 8.429405 7.301157 7.222655 27 C 6.056670 12.022078 9.446070 8.642535 8.556407 28 C 6.763770 12.233647 9.302719 9.136623 9.067804 29 C 6.318063 11.301189 8.099759 8.410627 8.370155 30 C 5.010538 10.044412 6.896089 7.027390 7.002973 31 C 8.187782 13.542914 10.547898 10.561477 10.485232 32 H 8.292508 5.824112 5.459493 5.620213 6.150619 33 H 4.971041 6.043237 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179667 7.672415 5.200701 5.096881 38 H 4.386846 10.877424 8.813483 7.142576 7.049901 39 H 6.740794 12.875188 10.471426 9.423185 9.320728 40 H 7.154149 11.660849 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912577 6.233854 2.330850 3.303515 4.067924 43 H 3.882245 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654580 12.075060 16 C 4.499628 3.864046 3.573964 5.583785 12.923917 17 C 5.218654 4.490830 4.566162 6.621071 13.709905 18 C 5.917935 4.712109 5.055643 6.865630 13.692078 19 C 5.901179 4.252338 4.626228 6.160211 12.928509 20 C 5.221902 3.514924 3.597800 5.056106 12.135391 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441840 7.958106 6.792557 2.305603 7.773700 24 C 8.859980 8.015754 6.988508 1.337404 6.858202 25 C 10.282704 9.326121 8.353178 2.437233 5.387201 26 C 11.269250 10.485803 9.432597 3.716300 4.831590 27 C 12.589939 11.710404 10.701857 4.858516 3.508415 28 C 13.006009 11.901083 11.008368 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410316 13.253563 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986991 34 H 4.316014 4.223671 3.700135 5.788186 13.147782 35 H 6.750835 5.610066 6.065014 7.792657 14.367206 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634795 3.342288 7.711079 38 H 11.109313 10.540510 9.402648 4.075718 5.629974 39 H 13.381476 12.611295 11.554982 5.821336 3.491205 40 H 12.672846 11.249696 10.561470 4.855653 3.492996 41 H 10.215229 8.837851 8.121268 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543458 11.802756 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565737 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868581 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559485 2.568578 3.622750 23 C 8.808032 7.152507 5.610280 4.727246 5.849973 24 C 9.018855 7.590064 5.664520 4.791295 5.769110 25 C 10.383947 9.015164 6.985196 6.162139 7.046382 26 C 11.484785 9.975300 8.100338 7.294057 8.253669 27 C 12.753101 11.299515 9.337657 8.555293 9.451393 28 C 13.025695 11.746389 9.601145 8.841507 9.606335 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729049 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769639 3.836550 2.794793 2.180940 35 H 6.059823 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672733 6.812820 38 H 11.451696 9.805096 8.141236 7.339039 8.390520 39 H 13.615654 12.079056 10.215538 9.441065 10.381697 40 H 12.469092 11.495891 9.143143 8.436064 8.970732 41 H 10.032701 9.047170 6.716812 5.958794 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681521 4.983467 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494955 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005424 7.403248 6.311127 25 C 7.860055 8.854173 9.104448 8.441198 7.427834 26 C 8.978159 10.009006 10.353538 9.760304 8.737640 27 C 10.205360 11.173331 11.427582 10.790025 9.824483 28 C 10.446538 11.313109 11.397082 10.665147 9.782319 29 C 9.509703 10.311778 10.280697 9.477073 8.637187 30 C 8.183621 9.042791 9.079136 8.294132 7.385329 31 C 11.806786 12.625486 12.648685 11.896908 11.066914 32 H 5.022104 5.272423 5.523190 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019572 10.118993 10.601399 10.097357 9.031146 39 H 11.084429 12.076797 12.391902 11.797290 10.820094 40 H 9.928045 10.632420 10.461314 9.592842 8.845142 41 H 7.522089 8.312475 8.234567 7.375504 6.506919 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014921 11.361001 33 H 4.654333 5.272038 6.597475 7.208645 8.652889 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019942 7.085485 9.179680 8.917390 9.955669 36 H 1.085201 2.089218 4.458216 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091711 43 H 2.764671 3.472121 5.189038 5.367200 6.681815 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493394 13.745697 13.970248 12.973708 11.643845 33 H 9.498647 10.850585 11.413427 10.727879 9.359917 34 H 8.962728 10.244835 10.626510 9.803560 8.458163 35 H 11.200824 12.229437 12.146161 11.013158 9.865950 36 H 6.255098 7.328275 7.317859 6.226124 4.926097 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293307 9.444738 9.557065 8.540289 7.252818 43 H 7.687942 8.939149 9.300265 8.493914 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831817 4.165772 0.000000 34 H 12.013313 5.238455 3.875788 0.000000 35 H 13.354653 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203738 6.999237 10.108708 38 H 4.578058 12.489760 9.224880 8.874736 11.476840 39 H 2.673830 14.627311 11.564012 11.055347 13.195011 40 H 2.675628 13.320204 11.360374 10.322330 11.135896 41 H 4.595037 10.901768 8.938421 7.911333 9.007751 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675092 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057378 8.464801 10.376229 8.880171 43 H 3.312646 6.016612 7.648387 9.759168 9.028156 41 42 43 41 H 0.000000 42 H 6.517092 0.000000 43 H 6.661538 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989171316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3176 3053. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000353 -0.000000044 -0.000000122 2 9 -0.000001368 0.000000847 0.000000615 3 9 0.000000117 -0.000000126 -0.000000109 4 8 -0.000000863 -0.000000075 -0.000000198 5 1 -0.000000941 0.000000177 0.000000031 6 7 -0.000001663 -0.000000557 -0.000000789 7 7 -0.000000931 -0.000000519 -0.000000657 8 7 -0.000000933 -0.000000520 -0.000000644 9 7 0.000000485 0.000000032 0.000000057 10 7 0.000002594 0.000000219 0.000000618 11 6 -0.000001375 -0.000000538 -0.000000744 12 6 -0.000001374 -0.000000542 -0.000000732 13 6 -0.000000523 -0.000000485 -0.000000548 14 6 -0.000000485 -0.000000106 -0.000000196 15 6 -0.000000568 0.000000173 0.000000046 16 6 -0.000000958 0.000000390 0.000000227 17 6 -0.000000990 0.000000615 0.000000439 18 6 -0.000000621 0.000000660 0.000000523 19 6 -0.000000269 0.000000241 0.000000325 20 6 -0.000000232 0.000000207 0.000000098 21 6 -0.000000035 -0.000000072 -0.000000118 22 6 0.000000043 -0.000000040 -0.000000007 23 6 0.000000066 0.000000006 0.000000041 24 6 0.000000494 -0.000000007 0.000000131 25 6 0.000000950 0.000000068 0.000000207 26 6 0.000000981 0.000000067 0.000000236 27 6 0.000001404 0.000000146 0.000000325 28 6 0.000001797 0.000000155 0.000000435 29 6 0.000001765 0.000000112 0.000000437 30 6 0.000001342 0.000000111 0.000000312 31 6 0.000002259 0.000000158 0.000000456 32 1 -0.000001491 -0.000000560 -0.000000778 33 1 -0.000001462 -0.000000531 -0.000000744 34 1 -0.000001228 0.000000389 0.000000194 35 1 -0.000000686 0.000000813 0.000000698 36 1 0.000000255 -0.000000073 -0.000000040 37 1 -0.000000003 0.000000008 0.000000028 38 1 0.000000679 0.000000033 0.000000139 39 1 0.000001429 0.000000110 0.000000321 40 1 0.000002086 0.000000158 0.000000474 41 1 0.000001326 0.000000096 0.000000288 42 1 -0.000000219 -0.000000544 -0.000000568 43 1 -0.000000499 -0.000000652 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 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 0.000000013 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= 1.41D-11 DEPred=-2.64D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00329 0.00514 0.00636 0.00809 Eigenvalues --- 0.01130 0.01498 0.01526 0.01695 0.01797 Eigenvalues --- 0.01814 0.01847 0.01936 0.02034 0.02066 Eigenvalues --- 0.02081 0.02126 0.02133 0.02144 0.02173 Eigenvalues --- 0.02181 0.02192 0.02201 0.02208 0.02243 Eigenvalues --- 0.02348 0.02384 0.02430 0.02481 0.02504 Eigenvalues --- 0.02536 0.04076 0.04725 0.04970 0.05428 Eigenvalues --- 0.05607 0.06285 0.06666 0.07159 0.07353 Eigenvalues --- 0.07566 0.08458 0.09365 0.11511 0.12752 Eigenvalues --- 0.14923 0.15681 0.15815 0.15915 0.15967 Eigenvalues --- 0.16000 0.16006 0.16018 0.16044 0.16104 Eigenvalues --- 0.16218 0.16399 0.18728 0.20910 0.22033 Eigenvalues --- 0.22674 0.22901 0.23073 0.23616 0.23793 Eigenvalues --- 0.23932 0.24220 0.24315 0.24774 0.25013 Eigenvalues --- 0.25164 0.25367 0.25616 0.25888 0.26287 Eigenvalues --- 0.27482 0.28343 0.31823 0.33375 0.34357 Eigenvalues --- 0.34372 0.34732 0.34995 0.35248 0.35325 Eigenvalues --- 0.35359 0.35399 0.35451 0.35586 0.35830 Eigenvalues --- 0.35872 0.36069 0.36337 0.36636 0.39806 Eigenvalues --- 0.40510 0.40785 0.41240 0.41833 0.42405 Eigenvalues --- 0.43063 0.43778 0.44903 0.45595 0.45790 Eigenvalues --- 0.46416 0.46576 0.46856 0.47151 0.48784 Eigenvalues --- 0.49554 0.50680 0.51532 0.51735 0.52185 Eigenvalues --- 0.53760 0.54075 0.54270 0.56230 0.57316 Eigenvalues --- 0.59812 0.65821 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.26472817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69763 0.30237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 -0.00000 0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 0.00000 0.00000 2.07767 A37 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 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0.00000 2.10956 A60 2.06868 0.00000 -0.00000 0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 -0.00000 0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 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-3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07765 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06793 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 -0.00000 0.00000 -0.00000 -3.08472 D80 0.05719 -0.00000 -0.00000 0.00000 -0.00000 0.05719 D81 0.06739 -0.00000 -0.00000 0.00000 -0.00000 0.06739 D82 -3.07389 -0.00000 -0.00000 0.00000 -0.00000 -3.07389 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 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 0.000002 0.000004 YES Predicted change in Energy=-3.563308D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344624 7.429126 1.436357 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705966 5.928592 5.037249 5 1 0 1.759621 5.737548 4.981069 6 7 0 5.192519 6.072627 1.650336 7 7 0 4.919215 8.139588 2.530213 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871251 7.726628 8.747200 10 7 0 -0.085124 9.145824 15.957054 11 6 0 5.184448 7.418030 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399285 7.547558 4.832455 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434568 8.117080 2.295686 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141729 20 6 0 2.035537 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191626 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344344 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892053 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101188 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880653 0.499119 33 1 0 4.813280 5.058840 3.509638 34 1 0 1.163271 6.319344 3.177515 35 1 0 -0.289944 10.011573 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619587 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621690 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654370 8.595585 4.973358 43 1 0 4.976525 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260592 10 N 9.347134 14.624126 11.591814 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185788 2.866172 2.986577 23 C 1.683341 8.408555 6.604443 4.429059 4.369623 24 C 2.562535 8.546224 6.069024 4.898914 4.877801 25 C 3.992492 9.772820 7.075508 6.358728 6.313711 26 C 4.677401 10.844722 8.429405 7.301157 7.222654 27 C 6.056670 12.022073 9.446071 8.642535 8.556406 28 C 6.763770 12.233643 9.302719 9.136623 9.067803 29 C 6.318063 11.301187 8.099759 8.410627 8.370155 30 C 5.010538 10.044410 6.896089 7.027390 7.002973 31 C 8.187782 13.542910 10.547898 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620213 6.150618 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556754 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179664 7.672415 5.200701 5.096881 38 H 4.386846 10.877419 8.813484 7.142576 7.049899 39 H 6.740794 12.875183 10.471426 9.423185 9.320727 40 H 7.154149 11.660847 8.233946 9.044429 9.016610 41 H 4.968123 9.379278 5.957600 6.602645 6.610189 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923915 17 C 5.218655 4.490831 4.566162 6.621069 13.709901 18 C 5.917935 4.712110 5.055644 6.865628 13.692074 19 C 5.901179 4.252339 4.626228 6.160210 12.928506 20 C 5.221902 3.514924 3.597800 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223671 3.700136 5.788184 13.147779 35 H 6.750836 5.610067 6.065015 7.792654 14.367202 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153800 8.852146 7.634796 3.342288 7.711079 38 H 11.109316 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611297 11.554984 5.821336 3.491205 40 H 12.672845 11.249695 10.561469 4.855653 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868581 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152508 5.610281 4.727246 5.849972 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484787 9.975302 8.100340 7.294057 8.253668 27 C 12.753103 11.299517 9.337659 8.555293 9.451391 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345780 6.566467 7.266097 31 C 14.400157 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672733 6.812819 38 H 11.451698 9.805099 8.141239 7.339040 8.390518 39 H 13.615655 12.079058 10.215540 9.441066 10.381695 40 H 12.469092 11.495890 9.143142 8.436064 8.970731 41 H 10.032700 9.047170 6.716811 5.958793 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635036 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005422 7.403247 6.311126 25 C 7.860053 8.854170 9.104446 8.441196 7.427833 26 C 8.978157 10.009002 10.353534 9.760301 8.737638 27 C 10.205357 11.173327 11.427578 10.790022 9.824482 28 C 10.446536 11.313106 11.397079 10.665144 9.782317 29 C 9.509701 10.311776 10.280694 9.477071 8.637186 30 C 8.183619 9.042790 9.079134 8.294130 7.385328 31 C 11.806784 12.625482 12.648681 11.896905 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500316 9.179463 8.815797 7.695209 38 H 9.019569 10.118989 10.601395 10.097355 9.031145 39 H 11.084426 12.076793 12.391897 11.797287 10.820092 40 H 9.928044 10.632419 10.461312 9.592840 8.845141 41 H 7.522089 8.312474 8.234566 7.375503 6.506918 42 H 4.065620 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272039 6.597477 7.208646 8.652890 34 H 3.878789 4.603140 6.249858 6.590045 7.960240 35 H 6.019941 7.085484 9.179677 8.917387 9.955666 36 H 1.085201 2.089218 4.458216 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643844 33 H 9.498649 10.850587 11.413428 10.727880 9.359918 34 H 8.962726 10.244832 10.626508 9.803559 8.458162 35 H 11.200819 12.229433 12.146157 11.013155 9.865948 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887130 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238456 3.875789 0.000000 35 H 13.354649 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489761 9.224883 8.874733 11.476835 39 H 2.673830 14.627313 11.564015 11.055344 13.195005 40 H 2.675627 13.320203 11.360374 10.322329 11.135893 41 H 4.595037 10.901767 8.938421 7.911332 9.007750 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016614 7.648391 9.759172 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661537 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989380273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000362 -0.000000052 -0.000000131 2 9 -0.000001353 0.000000839 0.000000588 3 9 0.000000059 -0.000000156 -0.000000111 4 8 -0.000000874 -0.000000080 -0.000000200 5 1 -0.000000927 0.000000187 0.000000029 6 7 -0.000001647 -0.000000592 -0.000000748 7 7 -0.000000923 -0.000000486 -0.000000679 8 7 -0.000000949 -0.000000549 -0.000000659 9 7 0.000000467 0.000000002 0.000000114 10 7 0.000002620 0.000000211 0.000000626 11 6 -0.000001350 -0.000000518 -0.000000731 12 6 -0.000001395 -0.000000557 -0.000000749 13 6 -0.000000527 -0.000000469 -0.000000530 14 6 -0.000000510 -0.000000144 -0.000000176 15 6 -0.000000571 0.000000229 0.000000057 16 6 -0.000000965 0.000000368 0.000000216 17 6 -0.000001007 0.000000607 0.000000439 18 6 -0.000000611 0.000000654 0.000000495 19 6 -0.000000233 0.000000248 0.000000363 20 6 -0.000000202 0.000000234 0.000000121 21 6 -0.000000048 -0.000000065 -0.000000094 22 6 0.000000049 -0.000000032 -0.000000048 23 6 0.000000069 0.000000026 0.000000054 24 6 0.000000509 0.000000028 0.000000125 25 6 0.000000946 0.000000048 0.000000198 26 6 0.000001044 0.000000085 0.000000201 27 6 0.000001479 0.000000074 0.000000325 28 6 0.000001811 0.000000160 0.000000389 29 6 0.000001722 0.000000149 0.000000371 30 6 0.000001280 0.000000079 0.000000296 31 6 0.000002215 0.000000200 0.000000553 32 1 -0.000001481 -0.000000560 -0.000000779 33 1 -0.000001467 -0.000000516 -0.000000752 34 1 -0.000001225 0.000000382 0.000000194 35 1 -0.000000680 0.000000818 0.000000673 36 1 0.000000251 -0.000000078 -0.000000043 37 1 0.000000002 0.000000013 0.000000021 38 1 0.000000717 0.000000047 0.000000156 39 1 0.000001471 0.000000111 0.000000349 40 1 0.000002044 0.000000157 0.000000474 41 1 0.000001279 0.000000094 0.000000283 42 1 -0.000000222 -0.000000544 -0.000000571 43 1 -0.000000506 -0.000000650 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000074 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 Trust test= 0.00D+00 RLast= 5.88D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00065 0.00191 0.00515 0.00575 0.00824 Eigenvalues --- 0.01116 0.01458 0.01514 0.01687 0.01732 Eigenvalues --- 0.01798 0.01824 0.02013 0.02045 0.02066 Eigenvalues --- 0.02079 0.02126 0.02132 0.02150 0.02173 Eigenvalues --- 0.02187 0.02188 0.02202 0.02207 0.02245 Eigenvalues --- 0.02366 0.02381 0.02446 0.02485 0.02512 Eigenvalues --- 0.02597 0.04072 0.04761 0.04952 0.05470 Eigenvalues --- 0.05885 0.06286 0.06656 0.06933 0.07362 Eigenvalues --- 0.07573 0.08458 0.09404 0.11378 0.12701 Eigenvalues --- 0.14599 0.15735 0.15865 0.15943 0.15963 Eigenvalues --- 0.16001 0.16007 0.16033 0.16050 0.16104 Eigenvalues --- 0.16248 0.16458 0.18726 0.21211 0.22027 Eigenvalues --- 0.22648 0.22865 0.23069 0.23708 0.23814 Eigenvalues --- 0.23939 0.24232 0.24341 0.24862 0.25026 Eigenvalues --- 0.25268 0.25402 0.25626 0.25884 0.26261 Eigenvalues --- 0.27531 0.28337 0.31770 0.33250 0.34363 Eigenvalues --- 0.34404 0.34798 0.34995 0.35256 0.35324 Eigenvalues --- 0.35358 0.35395 0.35451 0.35590 0.35829 Eigenvalues --- 0.35881 0.36054 0.36509 0.36984 0.39843 Eigenvalues --- 0.40573 0.41013 0.41417 0.41827 0.42398 Eigenvalues --- 0.43133 0.43764 0.45160 0.45658 0.45777 Eigenvalues --- 0.46559 0.46595 0.46877 0.47142 0.48935 Eigenvalues --- 0.49575 0.50463 0.51524 0.51855 0.52200 Eigenvalues --- 0.53874 0.54185 0.54259 0.56281 0.57326 Eigenvalues --- 0.59827 0.65750 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.79761698D-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: 0.08372 0.91628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 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A23 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 -0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 -0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 -0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 -0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 -0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 0.00000 2.09834 A51 2.23426 -0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 -0.00000 0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 -0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 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0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 -0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 -0.00000 -0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 -0.00000 -0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 -0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 -0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06793 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08472 0.00000 0.00000 -0.00000 0.00000 -3.08472 D80 0.05719 0.00000 0.00000 -0.00000 0.00000 0.05719 D81 0.06739 0.00000 0.00000 -0.00000 0.00000 0.06739 D82 -3.07389 0.00000 0.00000 -0.00000 0.00000 -3.07389 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 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 0.000004 0.000004 YES Predicted change in Energy=-4.718010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190605 5.354108 7.722198 2 9 0 -0.344619 7.429126 1.436349 3 9 0 2.935292 10.161329 4.811832 4 8 0 2.705962 5.928593 5.037248 5 1 0 1.759617 5.737549 4.981069 6 7 0 5.192520 6.072626 1.650339 7 7 0 4.919216 8.139588 2.530216 8 7 0 4.746490 7.191468 3.479074 9 7 0 1.871248 7.726628 8.747200 10 7 0 -0.085118 9.145823 15.957057 11 6 0 5.184451 7.418029 1.456083 12 6 0 4.908884 5.969444 2.936393 13 6 0 4.399282 7.547559 4.832456 14 6 0 2.894554 7.320997 5.129490 15 6 0 2.003234 8.103131 4.109750 16 6 0 1.188529 7.401938 3.214828 17 6 0 0.434571 8.117080 2.295680 18 6 0 0.418765 9.513230 2.279183 19 6 0 1.253088 10.205488 3.141725 20 6 0 2.035536 9.495652 4.013515 21 6 0 2.541446 7.843363 6.467346 22 6 0 2.191622 7.121820 7.591970 23 6 0 1.765929 5.502188 9.344345 24 6 0 1.638470 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087300 6.426583 12.139278 27 6 0 0.738387 6.892052 13.397500 28 6 0 0.568999 8.267553 13.606994 29 6 0 0.752877 9.169312 12.548696 30 6 0 1.101186 8.693360 11.295440 31 6 0 0.208382 8.751769 14.903178 32 1 0 5.385826 7.880652 0.499122 33 1 0 4.813278 5.058840 3.509642 34 1 0 1.163272 6.319345 3.177511 35 1 0 -0.289940 10.011574 1.617416 36 1 0 2.551161 8.921210 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218517 5.359175 11.999982 39 1 0 0.598027 6.196834 14.217721 40 1 0 0.621688 10.233143 12.713728 41 1 0 1.244598 9.382794 10.471200 42 1 0 4.654367 8.595585 4.973360 43 1 0 4.976520 6.932572 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811405 5.704892 5.639824 4.204149 4.794878 7 N 6.493142 5.423030 3.637192 4.009015 4.664711 8 N 5.283232 5.490774 3.725152 2.861209 3.645721 9 N 2.604125 7.645071 4.748377 4.206355 4.260592 10 N 9.347134 14.624135 11.591814 11.721046 11.640090 11 C 7.244797 5.529116 4.883182 4.602833 5.194133 12 C 5.538196 5.655094 4.998423 3.044360 3.761961 13 C 4.247362 5.835423 2.995912 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051154 2.348247 3.635360 2.791875 2.493179 17 C 6.337568 1.348654 4.094335 4.179101 3.824817 18 C 7.075601 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986576 23 C 1.683341 8.408561 6.604443 4.429059 4.369623 24 C 2.562535 8.546230 6.069024 4.898914 4.877801 25 C 3.992492 9.772827 7.075508 6.358728 6.313711 26 C 4.677401 10.844730 8.429405 7.301157 7.222655 27 C 6.056671 12.022083 9.446071 8.642535 8.556407 28 C 6.763770 12.233652 9.302719 9.136623 9.067804 29 C 6.318064 11.301195 8.099759 8.410627 8.370156 30 C 5.010538 10.044417 6.896089 7.027390 7.002973 31 C 8.187782 13.542919 10.547898 10.561477 10.485233 32 H 8.292508 5.824111 5.459494 5.620213 6.150619 33 H 4.971039 6.043236 5.590879 2.744236 3.456962 34 H 4.758285 2.556755 4.535626 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096881 38 H 4.386846 10.877427 8.813484 7.142576 7.049901 39 H 6.740794 12.875193 10.471426 9.423185 9.320728 40 H 7.154149 11.660855 8.233947 9.044429 9.016611 41 H 4.968123 9.379283 5.957601 6.602645 6.610188 42 H 4.912576 6.233853 2.330850 3.303515 4.067924 43 H 3.882243 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936248 6.025493 0.000000 10 N 15.555712 14.364398 13.522721 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788255 14.302697 13 C 3.595904 2.433339 1.441873 4.663501 12.100456 14 C 4.352421 3.394933 2.484013 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654581 12.075062 16 C 4.499627 3.864045 3.573963 5.583787 12.923920 17 C 5.218653 4.490830 4.566161 6.621073 13.709909 18 C 5.917934 4.712109 5.055643 6.865633 13.692083 19 C 5.901179 4.252338 4.626227 6.160213 12.928512 20 C 5.221902 3.514925 3.597800 5.056107 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839261 4.842325 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859979 8.015754 6.988507 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269249 10.485802 9.432596 3.716300 4.831590 27 C 12.589938 11.710403 10.701856 4.858516 3.508415 28 C 13.006008 11.901083 11.008367 5.060241 2.592687 29 C 12.168569 10.899021 10.105387 4.217044 3.509945 30 C 10.799779 9.576699 8.754399 2.832153 4.831430 31 C 14.410315 13.253562 12.391090 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573025 13.986989 34 H 4.316013 4.223670 3.700134 5.788187 13.147785 35 H 6.750834 5.610066 6.065014 7.792659 14.367212 36 H 6.286653 4.767134 4.184325 2.555288 9.730585 37 H 9.153797 8.852145 7.634794 3.342288 7.711079 38 H 11.109312 10.540509 9.402647 4.075718 5.629974 39 H 13.381475 12.611294 11.554981 5.821336 3.491205 40 H 12.672844 11.249695 10.561468 4.855653 3.492996 41 H 10.215228 8.837851 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975270 43 H 3.976755 3.231227 2.076993 4.543457 11.802753 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365872 3.996324 3.598175 2.565737 1.398679 17 C 4.873905 5.004231 4.741152 3.836111 2.398280 18 C 5.270590 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833291 5.512339 3.559485 2.568578 3.622751 23 C 8.808031 7.152506 5.610278 4.727246 5.849975 24 C 9.018855 7.590063 5.664519 4.791295 5.769111 25 C 10.383946 9.015162 6.985194 6.162139 7.046384 26 C 11.484784 9.975299 8.100337 7.294057 8.253671 27 C 12.753100 11.299514 9.337656 8.555293 9.451394 28 C 13.025694 11.746388 9.601144 8.841507 9.606337 29 C 12.072775 10.950248 8.687158 7.940256 8.597439 30 C 10.729048 9.580812 7.345778 6.566467 7.266100 31 C 14.400156 13.154467 10.974206 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510022 3.769638 3.836549 2.794793 2.180940 35 H 6.059823 6.716121 6.196503 5.451135 3.887484 36 H 5.965117 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864994 6.519943 5.672733 6.812821 38 H 11.451695 9.805095 8.141235 7.339040 8.390521 39 H 13.615653 12.079054 10.215537 9.441065 10.381699 40 H 12.469092 11.495889 9.143141 8.436064 8.970734 41 H 10.032700 9.047169 6.716811 5.958794 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105019 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277764 3.001215 22 C 4.499338 5.668197 6.089957 5.494956 4.297067 23 C 6.443091 7.635041 8.235279 7.801059 6.666197 24 C 6.553113 7.636266 8.005427 7.403250 6.311128 25 C 7.860057 8.854176 9.104452 8.441201 7.427836 26 C 8.978162 10.009009 10.353541 9.760306 8.737641 27 C 10.205363 11.173334 11.427586 10.790028 9.824485 28 C 10.446541 11.313113 11.397087 10.665150 9.782320 29 C 9.509706 10.311782 10.280701 9.477077 8.637189 30 C 8.183624 9.042795 9.079140 8.294135 7.385331 31 C 11.806789 12.625490 12.648689 11.896911 11.066915 32 H 5.022104 5.272423 5.523189 5.428419 5.116994 33 H 4.326180 5.477190 6.377097 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692594 37 H 7.301785 8.500321 9.179469 8.815800 7.695211 38 H 9.019574 10.118996 10.601402 10.097359 9.031147 39 H 11.084432 12.076801 12.391905 11.797292 10.820095 40 H 9.928048 10.632425 10.461319 9.592845 8.845144 41 H 7.522092 8.312479 8.234571 7.375507 6.506921 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272037 6.597473 7.208643 8.652887 34 H 3.878789 4.603142 6.249862 6.590049 7.960244 35 H 6.019943 7.085487 9.179683 8.917393 9.955673 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885127 6.084216 5.896027 7.091709 43 H 2.764670 3.472120 5.189036 5.367198 6.681813 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493393 13.745696 13.970247 12.973708 11.643844 33 H 9.498646 10.850583 11.413425 10.727877 9.359916 34 H 8.962731 10.244837 10.626513 9.803563 8.458166 35 H 11.200828 12.229442 12.146166 11.013163 9.865955 36 H 6.255098 7.328275 7.317859 6.226124 4.926097 37 H 2.887130 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293306 9.444737 9.557064 8.540287 7.252817 43 H 7.687940 8.939147 9.300263 8.493912 7.168934 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831815 4.165772 0.000000 34 H 12.013316 5.238454 3.875787 0.000000 35 H 13.354659 6.164878 7.358867 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832503 37 H 6.602038 10.685241 7.203736 6.999239 10.108712 38 H 4.578058 12.489759 9.224879 8.874738 11.476844 39 H 2.673830 14.627310 11.564010 11.055349 13.195015 40 H 2.675627 13.320204 11.360372 10.322333 11.135902 41 H 4.595037 10.901767 8.938420 7.911335 9.007756 42 H 10.880830 4.589658 3.830965 4.538070 6.141136 43 H 10.675090 5.132820 2.758118 4.520725 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674516 7.057377 8.464800 10.376228 8.880169 43 H 3.312646 6.016610 7.648385 9.759166 9.028153 41 42 43 41 H 0.000000 42 H 6.517090 0.000000 43 H 6.661535 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988606765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000003 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2677 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 1089. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000361 -0.000000039 -0.000000094 2 9 -0.000001379 0.000000834 0.000000604 3 9 0.000000125 -0.000000128 -0.000000100 4 8 -0.000000882 -0.000000066 -0.000000196 5 1 -0.000000926 0.000000179 0.000000026 6 7 -0.000001667 -0.000000578 -0.000000790 7 7 -0.000000927 -0.000000511 -0.000000660 8 7 -0.000000938 -0.000000535 -0.000000657 9 7 0.000000483 -0.000000006 0.000000076 10 7 0.000002591 0.000000220 0.000000617 11 6 -0.000001378 -0.000000525 -0.000000738 12 6 -0.000001367 -0.000000533 -0.000000732 13 6 -0.000000530 -0.000000477 -0.000000525 14 6 -0.000000485 -0.000000126 -0.000000190 15 6 -0.000000540 0.000000158 0.000000084 16 6 -0.000000955 0.000000381 0.000000218 17 6 -0.000000998 0.000000598 0.000000435 18 6 -0.000000642 0.000000617 0.000000508 19 6 -0.000000248 0.000000378 0.000000341 20 6 -0.000000231 0.000000163 0.000000095 21 6 -0.000000049 -0.000000075 -0.000000084 22 6 0.000000051 -0.000000027 -0.000000020 23 6 0.000000074 0.000000019 0.000000010 24 6 0.000000500 0.000000025 0.000000114 25 6 0.000000950 0.000000061 0.000000197 26 6 0.000000986 0.000000065 0.000000205 27 6 0.000001404 0.000000110 0.000000324 28 6 0.000001803 0.000000149 0.000000412 29 6 0.000001773 0.000000138 0.000000410 30 6 0.000001351 0.000000093 0.000000305 31 6 0.000002245 0.000000177 0.000000514 32 1 -0.000001491 -0.000000561 -0.000000779 33 1 -0.000001463 -0.000000524 -0.000000746 34 1 -0.000001230 0.000000389 0.000000198 35 1 -0.000000695 0.000000816 0.000000687 36 1 0.000000257 -0.000000087 -0.000000045 37 1 -0.000000004 0.000000019 0.000000016 38 1 0.000000684 0.000000044 0.000000146 39 1 0.000001434 0.000000109 0.000000329 40 1 0.000002076 0.000000160 0.000000475 41 1 0.000001316 0.000000094 0.000000291 42 1 -0.000000218 -0.000000550 -0.000000571 43 1 -0.000000500 -0.000000649 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000024 RMS 0.000000007 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= -4.55D-12 DEPred=-4.72D-12 R= 9.64D-01 Trust test= 9.64D-01 RLast= 6.88D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 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 --- 0.00032 0.00293 0.00511 0.00681 0.00808 Eigenvalues --- 0.01098 0.01497 0.01529 0.01688 0.01756 Eigenvalues --- 0.01799 0.01831 0.01929 0.02028 0.02065 Eigenvalues --- 0.02079 0.02114 0.02129 0.02134 0.02173 Eigenvalues --- 0.02181 0.02191 0.02200 0.02205 0.02241 Eigenvalues --- 0.02354 0.02385 0.02428 0.02478 0.02503 Eigenvalues --- 0.02521 0.04060 0.04696 0.04969 0.05400 Eigenvalues --- 0.05555 0.06227 0.06671 0.07001 0.07354 Eigenvalues --- 0.07559 0.08458 0.09342 0.11584 0.12605 Eigenvalues --- 0.14582 0.15664 0.15815 0.15925 0.15958 Eigenvalues --- 0.16002 0.16006 0.16011 0.16044 0.16108 Eigenvalues --- 0.16212 0.16373 0.18735 0.20445 0.22022 Eigenvalues --- 0.22671 0.22830 0.23080 0.23579 0.23792 Eigenvalues --- 0.23922 0.24220 0.24323 0.24776 0.25000 Eigenvalues --- 0.25163 0.25372 0.25622 0.25882 0.26231 Eigenvalues --- 0.27471 0.28332 0.31769 0.33365 0.34262 Eigenvalues --- 0.34359 0.34735 0.34993 0.35247 0.35321 Eigenvalues --- 0.35350 0.35374 0.35452 0.35584 0.35831 Eigenvalues --- 0.35874 0.36070 0.36323 0.36637 0.39797 Eigenvalues --- 0.39806 0.40755 0.41228 0.41852 0.42405 Eigenvalues --- 0.43020 0.43757 0.44942 0.45603 0.45771 Eigenvalues --- 0.46295 0.46566 0.46855 0.47167 0.48769 Eigenvalues --- 0.49531 0.50785 0.51257 0.51676 0.52189 Eigenvalues --- 0.53756 0.53954 0.54258 0.56230 0.57213 Eigenvalues --- 0.59766 0.65689 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.90610886D-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: 0.98514 0.01486 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 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 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-0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 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0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 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0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 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0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.098536D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190608 5.354108 7.722198 2 9 0 -0.344627 7.429127 1.436361 3 9 0 2.935299 10.161328 4.811831 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981069 6 7 0 5.192518 6.072626 1.650334 7 7 0 4.919215 8.139588 2.530212 8 7 0 4.746492 7.191468 3.479070 9 7 0 1.871253 7.726628 8.747200 10 7 0 -0.085127 9.145825 15.957053 11 6 0 5.184447 7.418029 1.456078 12 6 0 4.908884 5.969444 2.936388 13 6 0 4.399286 7.547558 4.832453 14 6 0 2.894560 7.320996 5.129491 15 6 0 2.003237 8.103131 4.109753 16 6 0 1.188527 7.401938 3.214834 17 6 0 0.434567 8.117080 2.295689 18 6 0 0.418761 9.513230 2.279192 19 6 0 1.253088 10.205488 3.141731 20 6 0 2.035539 9.495652 4.013518 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191628 7.121820 7.591971 23 6 0 1.765930 5.502188 9.344344 24 6 0 1.638472 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087297 6.426584 12.139277 27 6 0 0.738382 6.892053 13.397498 28 6 0 0.568994 8.267554 13.606991 29 6 0 0.752875 9.169313 12.548694 30 6 0 1.101186 8.693360 11.295438 31 6 0 0.208374 8.751770 14.903175 32 1 0 5.385819 7.880652 0.499117 33 1 0 4.813280 5.058839 3.509637 34 1 0 1.163270 6.319345 3.177517 35 1 0 -0.289946 10.011574 1.617428 36 1 0 2.551170 8.921209 6.593092 37 1 0 1.619586 4.619119 9.951753 38 1 0 1.218513 5.359175 11.999981 39 1 0 0.598020 6.196835 14.217719 40 1 0 0.621686 10.233144 12.713726 41 1 0 1.244601 9.382794 10.471199 42 1 0 4.654372 8.595584 4.973357 43 1 0 4.976527 6.932571 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811407 5.704897 5.639821 4.204149 4.794877 7 N 6.493144 5.423033 3.637189 4.009015 4.664710 8 N 5.283235 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645063 4.748377 4.206355 4.260592 10 N 9.347134 14.624120 11.591815 11.721046 11.640089 11 C 7.244799 5.529120 4.883179 4.602833 5.194131 12 C 5.538198 5.655098 4.998421 3.044360 3.761960 13 C 4.247365 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532690 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824815 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693461 22 C 1.772503 6.664724 4.185789 2.866172 2.986577 23 C 1.683341 8.408551 6.604444 4.429059 4.369622 24 C 2.562535 8.546221 6.069025 4.898914 4.877800 25 C 3.992492 9.772815 7.075509 6.358727 6.313711 26 C 4.677401 10.844718 8.429406 7.301157 7.222654 27 C 6.056671 12.022069 9.446072 8.642535 8.556406 28 C 6.763770 12.233637 9.302720 9.136623 9.067803 29 C 6.318063 11.301181 8.099760 8.410627 8.370155 30 C 5.010538 10.044404 6.896090 7.027390 7.002972 31 C 8.187782 13.542904 10.547899 10.561477 10.485231 32 H 8.292509 5.824115 5.459491 5.620212 6.150617 33 H 4.971043 6.043239 5.590877 2.744237 3.456962 34 H 4.758280 2.556754 4.535626 2.447694 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376443 3.655251 37 H 2.416027 9.179660 7.672416 5.200701 5.096880 38 H 4.386846 10.877415 8.813485 7.142576 7.049899 39 H 6.740794 12.875178 10.471427 9.423185 9.320727 40 H 7.154149 11.660841 8.233948 9.044429 9.016610 41 H 4.968123 9.379272 5.957601 6.602645 6.610188 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364401 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525204 12 C 1.320996 2.207852 1.346929 6.788257 14.302701 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958773 4.654578 12.075057 16 C 4.499630 3.864047 3.573966 5.583782 12.923911 17 C 5.218656 4.490832 4.566163 6.621066 13.709896 18 C 5.917937 4.712111 5.055645 6.865626 13.692070 19 C 5.901180 4.252339 4.626228 6.160208 12.928503 20 C 5.221901 3.514924 3.597799 5.056104 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792559 2.305603 7.773700 24 C 8.859982 8.015756 6.988510 1.337405 6.858202 25 C 10.282705 9.326123 8.353180 2.437233 5.387201 26 C 11.269252 10.485805 9.432599 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006011 11.901085 11.008371 5.060241 2.592687 29 C 12.168572 10.899023 10.105390 4.217044 3.509945 30 C 10.799782 9.576701 8.754402 2.832153 4.831430 31 C 14.410318 13.253565 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573028 13.986994 34 H 4.316016 4.223673 3.700137 5.788182 13.147776 35 H 6.750838 5.610068 6.065016 7.792651 14.367196 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153801 8.852147 7.634797 3.342288 7.711079 38 H 11.109316 10.540513 9.402651 4.075718 5.629974 39 H 13.381479 12.611298 11.554985 5.821336 3.491205 40 H 12.672847 11.249697 10.561471 4.855653 3.492996 41 H 10.215229 8.837852 8.121269 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975274 43 H 3.976755 3.231227 2.076993 4.543461 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365874 3.996327 3.598176 2.565738 1.398679 17 C 4.873908 5.004234 4.741153 3.836111 2.398280 18 C 5.270593 5.757737 5.121289 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512341 3.559487 2.568578 3.622748 23 C 8.808033 7.152509 5.610282 4.727246 5.849971 24 C 9.018856 7.590066 5.664523 4.791295 5.769108 25 C 10.383948 9.015166 6.985198 6.162139 7.046380 26 C 11.484787 9.975303 8.100341 7.294057 8.253667 27 C 12.753103 11.299518 9.337660 8.555293 9.451390 28 C 13.025697 11.746392 9.601148 8.841507 9.606332 29 C 12.072777 10.950251 8.687161 7.940256 8.597435 30 C 10.729049 9.580815 7.345782 6.566467 7.266096 31 C 14.400159 13.154471 10.974211 10.236582 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186191 34 H 4.510025 3.769642 3.836551 2.794793 2.180940 35 H 6.059826 6.716123 6.196505 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864998 6.519947 5.672734 6.812818 38 H 11.451698 9.805099 8.141240 7.339040 8.390517 39 H 13.615656 12.079059 10.215541 9.441066 10.381694 40 H 12.469093 11.495892 9.143144 8.436064 8.970730 41 H 10.032701 9.047171 6.716813 5.958794 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499334 5.668192 6.089952 5.494952 4.297065 23 C 6.443085 7.635033 8.235272 7.801054 6.666195 24 C 6.553107 7.636258 8.005419 7.403245 6.311125 25 C 7.860050 8.854166 9.104442 8.441194 7.427832 26 C 8.978154 10.008999 10.353531 9.760299 8.737637 27 C 10.205354 11.173323 11.427574 10.790020 9.824481 28 C 10.446533 11.313101 11.397075 10.665141 9.782316 29 C 9.509698 10.311771 10.280690 9.477069 8.637185 30 C 8.183616 9.042785 9.079130 8.294128 7.385327 31 C 11.806780 12.625478 12.648677 11.896902 11.066911 32 H 5.022106 5.272426 5.523192 5.428420 5.116993 33 H 4.326183 5.477193 6.377099 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301778 8.500312 9.179461 8.815795 7.695208 38 H 9.019567 10.118987 10.601392 10.097353 9.031144 39 H 11.084424 12.076790 12.391894 11.797285 10.820091 40 H 9.928040 10.632414 10.461307 9.592837 8.845140 41 H 7.522085 8.312469 8.234562 7.375500 6.506917 42 H 4.065621 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597478 7.208647 8.652891 34 H 3.878788 4.603138 6.249856 6.590042 7.960237 35 H 6.019940 7.085481 9.179674 8.917383 9.955661 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091713 43 H 2.764671 3.472124 5.189042 5.367204 6.681819 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970249 12.973709 11.643845 33 H 9.498650 10.850588 11.413429 10.727881 9.359919 34 H 8.962723 10.244829 10.626505 9.803555 8.458159 35 H 11.200815 12.229428 12.146152 11.013149 9.865942 36 H 6.255098 7.328275 7.317860 6.226124 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293311 9.444742 9.557068 8.540291 7.252821 43 H 7.687947 8.939154 9.300270 8.493918 7.168940 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831820 4.165772 0.000000 34 H 12.013307 5.238457 3.875791 0.000000 35 H 13.354643 6.164882 7.358869 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832501 37 H 6.602038 10.685244 7.203741 6.999232 10.108702 38 H 4.578058 12.489762 9.224884 8.874730 11.476832 39 H 2.673830 14.627313 11.564016 11.055341 13.195000 40 H 2.675627 13.320204 11.360376 10.322325 11.135887 41 H 4.595037 10.901768 8.938423 7.911329 9.007744 42 H 10.880835 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464804 10.376233 8.880173 43 H 3.312646 6.016616 7.648393 9.759174 9.028159 41 42 43 41 H 0.000000 42 H 6.517093 0.000000 43 H 6.661540 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989699352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2160 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000359 -0.000000047 -0.000000101 2 9 -0.000001373 0.000000841 0.000000599 3 9 0.000000088 -0.000000147 -0.000000113 4 8 -0.000000843 -0.000000052 -0.000000212 5 1 -0.000000953 0.000000176 0.000000036 6 7 -0.000001651 -0.000000570 -0.000000800 7 7 -0.000000940 -0.000000538 -0.000000630 8 7 -0.000000928 -0.000000526 -0.000000657 9 7 0.000000473 0.000000042 0.000000124 10 7 0.000002594 0.000000222 0.000000625 11 6 -0.000001370 -0.000000531 -0.000000752 12 6 -0.000001392 -0.000000503 -0.000000706 13 6 -0.000000499 -0.000000486 -0.000000574 14 6 -0.000000516 -0.000000136 -0.000000211 15 6 -0.000000570 0.000000214 0.000000040 16 6 -0.000000946 0.000000356 0.000000234 17 6 -0.000000997 0.000000622 0.000000438 18 6 -0.000000622 0.000000684 0.000000521 19 6 -0.000000247 0.000000192 0.000000349 20 6 -0.000000219 0.000000242 0.000000106 21 6 -0.000000031 -0.000000056 -0.000000107 22 6 0.000000047 -0.000000073 -0.000000029 23 6 0.000000066 0.000000003 0.000000041 24 6 0.000000494 -0.000000001 0.000000109 25 6 0.000000950 0.000000067 0.000000193 26 6 0.000000981 0.000000067 0.000000233 27 6 0.000001400 0.000000165 0.000000333 28 6 0.000001799 0.000000159 0.000000447 29 6 0.000001764 0.000000099 0.000000449 30 6 0.000001339 0.000000108 0.000000315 31 6 0.000002266 0.000000146 0.000000427 32 1 -0.000001485 -0.000000561 -0.000000779 33 1 -0.000001462 -0.000000535 -0.000000748 34 1 -0.000001226 0.000000395 0.000000192 35 1 -0.000000685 0.000000813 0.000000680 36 1 0.000000252 -0.000000066 -0.000000040 37 1 0.000000005 0.000000017 0.000000022 38 1 0.000000689 0.000000034 0.000000141 39 1 0.000001441 0.000000111 0.000000320 40 1 0.000002079 0.000000157 0.000000470 41 1 0.000001318 0.000000095 0.000000284 42 1 -0.000000227 -0.000000543 -0.000000564 43 1 -0.000000504 -0.000000655 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -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 0.00312 0.00506 0.00528 0.00802 Eigenvalues --- 0.01089 0.01496 0.01521 0.01693 0.01796 Eigenvalues --- 0.01812 0.01837 0.01959 0.02028 0.02066 Eigenvalues --- 0.02078 0.02126 0.02133 0.02145 0.02172 Eigenvalues --- 0.02182 0.02190 0.02201 0.02212 0.02243 Eigenvalues --- 0.02352 0.02378 0.02430 0.02478 0.02505 Eigenvalues --- 0.02543 0.04049 0.04727 0.04966 0.05438 Eigenvalues --- 0.05586 0.06253 0.06661 0.07107 0.07308 Eigenvalues --- 0.07554 0.08459 0.09349 0.11434 0.12748 Eigenvalues --- 0.14838 0.15700 0.15727 0.15912 0.15963 Eigenvalues --- 0.16002 0.16006 0.16013 0.16045 0.16100 Eigenvalues --- 0.16216 0.16297 0.18580 0.20963 0.22031 Eigenvalues --- 0.22671 0.22884 0.23072 0.23637 0.23796 Eigenvalues --- 0.23860 0.24205 0.24294 0.24790 0.25024 Eigenvalues --- 0.25166 0.25373 0.25623 0.25886 0.26261 Eigenvalues --- 0.27475 0.28319 0.31699 0.33156 0.34305 Eigenvalues --- 0.34362 0.34724 0.34995 0.35247 0.35325 Eigenvalues --- 0.35358 0.35394 0.35452 0.35588 0.35830 Eigenvalues --- 0.35878 0.36052 0.36423 0.36642 0.39782 Eigenvalues --- 0.40565 0.40795 0.41245 0.41844 0.42406 Eigenvalues --- 0.43015 0.43678 0.44985 0.45612 0.45754 Eigenvalues --- 0.46487 0.46582 0.46857 0.47104 0.48758 Eigenvalues --- 0.49486 0.50609 0.51529 0.51752 0.52194 Eigenvalues --- 0.53657 0.53977 0.54275 0.56174 0.57162 Eigenvalues --- 0.59730 0.65379 1.26418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.24107887D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.76602532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88437 -0.00000 0.00000 -0.00001 -0.00001 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00001 -0.00001 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29794 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00000 -0.00000 -0.04216 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11155 D46 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93250 D48 1.21313 0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00001 0.00001 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08472 0.00000 0.00000 0.00003 0.00003 -3.08469 D80 0.05719 0.00000 0.00000 0.00003 0.00003 0.05722 D81 0.06739 0.00000 0.00000 0.00003 0.00003 0.06742 D82 -3.07389 -0.00000 0.00000 0.00003 0.00003 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.123010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190589 5.354110 7.722195 2 9 0 -0.344603 7.429139 1.436324 3 9 0 2.935289 10.161331 4.811835 4 8 0 2.705945 5.928595 5.037246 5 1 0 1.759600 5.737555 4.981065 6 7 0 5.192523 6.072616 1.650351 7 7 0 4.919221 8.139580 2.530224 8 7 0 4.746487 7.191462 3.479082 9 7 0 1.871238 7.726629 8.747200 10 7 0 -0.085098 9.145817 15.957066 11 6 0 5.184459 7.418019 1.456094 12 6 0 4.908878 5.969436 2.936403 13 6 0 4.399272 7.547555 4.832462 14 6 0 2.894542 7.320998 5.129489 15 6 0 2.003232 8.103136 4.109743 16 6 0 1.188531 7.401946 3.214815 17 6 0 0.434582 8.117091 2.295662 18 6 0 0.418780 9.513241 2.279164 19 6 0 1.253099 10.205495 3.141714 20 6 0 2.035538 9.495657 4.013510 21 6 0 2.541432 7.843364 6.467345 22 6 0 2.191608 7.121822 7.591968 23 6 0 1.765918 5.502189 9.344343 24 6 0 1.638463 6.848872 9.729040 25 6 0 1.271395 7.318899 11.074011 26 6 0 1.087336 6.426584 12.139288 27 6 0 0.738429 6.892052 13.397511 28 6 0 0.569008 8.267550 13.606999 29 6 0 0.752850 9.169307 12.548694 30 6 0 1.101153 8.693357 11.295436 31 6 0 0.208397 8.751764 14.903186 32 1 0 5.385841 7.880640 0.499134 33 1 0 4.813266 5.058833 3.509652 34 1 0 1.163272 6.319353 3.177497 35 1 0 -0.289916 10.011587 1.617391 36 1 0 2.551148 8.921211 6.593090 37 1 0 1.619576 4.619120 9.951752 38 1 0 1.218581 5.359179 11.999996 39 1 0 0.598099 6.196835 14.217739 40 1 0 0.621635 10.233136 12.713722 41 1 0 1.244538 9.382789 10.471190 42 1 0 4.654360 8.595580 4.973366 43 1 0 4.976505 6.932566 5.526999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088379 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455818 4.580467 0.967069 0.000000 6 N 6.811399 5.704886 5.639830 4.204148 4.794881 7 N 6.493138 5.423023 3.637198 4.009015 4.664713 8 N 5.283227 5.490769 3.725156 2.861208 3.645722 9 N 2.604125 7.645087 4.748376 4.206355 4.260593 10 N 9.347133 14.624168 11.591815 11.721046 11.640093 11 C 7.244792 5.529108 4.883188 4.602832 5.194136 12 C 5.538189 5.655089 4.998428 3.044359 3.761963 13 C 4.247357 5.835420 2.995914 2.351664 3.204068 14 C 3.329614 4.913575 2.858330 1.408142 1.953821 15 C 4.543353 3.621294 2.365973 2.466312 2.532693 16 C 5.051162 2.348247 3.635360 2.791875 2.493183 17 C 6.337578 1.348654 4.094335 4.179101 3.824821 18 C 7.075611 2.374155 3.628671 5.068315 4.832584 19 C 6.737629 3.628933 2.370869 4.898538 4.858214 20 C 5.561547 4.071542 1.374771 3.771129 3.890455 21 C 2.809650 5.814804 2.875553 2.395535 2.693459 22 C 1.772503 6.664741 4.185788 2.866172 2.986577 23 C 1.683341 8.408579 6.604442 4.429059 4.369626 24 C 2.562535 8.546250 6.069023 4.898914 4.877803 25 C 3.992491 9.772851 7.075508 6.358728 6.313714 26 C 4.677401 10.844768 8.429402 7.301157 7.222663 27 C 6.056670 12.022122 9.446069 8.642535 8.556414 28 C 6.763769 12.233681 9.302720 9.136623 9.067807 29 C 6.318063 11.301210 8.099762 8.410628 8.370154 30 C 5.010538 10.044428 6.896092 7.027390 7.002970 31 C 8.187781 13.542950 10.547899 10.561477 10.485236 32 H 8.292504 5.824102 5.459501 5.620212 6.150622 33 H 4.971031 6.043232 5.590882 2.744236 3.456964 34 H 4.758293 2.556755 4.535625 2.447692 1.986694 35 H 8.069302 2.589365 4.541899 6.110762 5.812243 36 H 3.758869 6.099498 2.204161 3.376442 3.655248 37 H 2.416028 9.179691 7.672415 5.200702 5.096885 38 H 4.386845 10.877474 8.813479 7.142575 7.049912 39 H 6.740793 12.875241 10.471423 9.423185 9.320738 40 H 7.154149 11.660862 8.233951 9.044429 9.016606 41 H 4.968123 9.379281 5.957606 6.602645 6.610181 42 H 4.912572 6.233850 2.330852 3.303515 4.067924 43 H 3.882234 6.730111 3.886251 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008243 6.936246 6.025489 0.000000 10 N 15.555705 14.364394 13.522714 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525197 12 C 1.320996 2.207852 1.346929 6.788251 14.302688 13 C 3.595903 2.433339 1.441873 4.663496 12.100448 14 C 4.352422 3.394934 2.484013 3.781471 11.377374 15 C 4.510344 3.316504 2.958772 4.654588 12.075072 16 C 4.499624 3.864041 3.573960 5.583798 12.923939 17 C 5.218649 4.490825 4.566157 6.621087 13.709935 18 C 5.917932 4.712106 5.055641 6.865646 13.692111 19 C 5.901179 4.252338 4.626227 6.160223 12.928532 20 C 5.221905 3.514927 3.597801 5.056113 12.135403 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738630 5.839260 4.842322 1.342755 8.902517 23 C 8.441832 7.958101 6.792548 2.305603 7.773699 24 C 8.859973 8.015750 6.988501 1.337404 6.858202 25 C 10.282696 9.326116 8.353170 2.437233 5.387201 26 C 11.269234 10.485790 9.432581 3.716299 4.831590 27 C 12.589925 11.710392 10.701841 4.858515 3.508415 28 C 13.006001 11.901078 11.008360 5.060242 2.592687 29 C 12.168569 10.899024 10.105388 4.217045 3.509944 30 C 10.799780 9.576703 8.754400 2.832154 4.831429 31 C 14.410308 13.253558 12.391083 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446262 33 H 2.151416 3.234425 2.133893 6.573019 13.986977 34 H 4.316007 4.223664 3.700129 5.788198 13.147803 35 H 6.750831 5.610061 6.065011 7.792676 14.367247 36 H 6.286654 4.767137 4.184326 2.555288 9.730586 37 H 9.153789 8.852139 7.634786 3.342288 7.711076 38 H 11.109292 10.540491 9.402625 4.075716 5.629975 39 H 13.381457 12.611279 11.554962 5.821336 3.491205 40 H 12.672849 11.249704 10.561474 4.855654 3.492996 41 H 10.215235 8.837862 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768927 11.975262 43 H 3.976755 3.231226 2.076993 4.543448 11.802737 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563592 1.563987 0.000000 16 C 4.365868 3.996321 3.598173 2.565737 1.398679 17 C 4.873900 5.004228 4.741149 3.836111 2.398280 18 C 5.270588 5.757733 5.121286 4.365739 2.801767 19 C 5.105579 5.599203 4.452155 3.868580 2.433042 20 C 4.557704 4.674450 3.170651 2.590838 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432165 22 C 6.833290 5.512335 3.559481 2.568578 3.622755 23 C 8.808025 7.152497 5.610271 4.727246 5.849981 24 C 9.018850 7.590055 5.664512 4.791295 5.769118 25 C 10.383941 9.015154 6.985187 6.162139 7.046392 26 C 11.484773 9.975282 8.100321 7.294056 8.253683 27 C 12.753089 11.299498 9.337640 8.555291 9.451407 28 C 13.025690 11.746379 9.601136 8.841507 9.606347 29 C 12.072778 10.950246 8.687158 7.940258 8.597445 30 C 10.729051 9.580811 7.345780 6.566469 7.266105 31 C 14.400151 13.154458 10.974198 10.236582 10.960864 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510016 3.769633 3.836546 2.794792 2.180940 35 H 6.059818 6.716118 6.196501 5.451135 3.887484 36 H 5.965119 5.257683 2.898673 2.195615 2.671417 37 H 9.629042 7.864985 6.519936 5.672733 6.812828 38 H 11.451677 9.805072 8.141212 7.339036 8.390534 39 H 13.615637 12.079034 10.215517 9.441063 10.381713 40 H 12.469099 11.495893 9.143147 8.436067 8.970738 41 H 10.032710 9.047176 6.716821 5.958797 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764667 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550231 4.681525 4.983472 4.277766 3.001217 22 C 4.499346 5.668207 6.089966 5.494962 4.297071 23 C 6.443103 7.635056 8.235294 7.801069 6.666203 24 C 6.553126 7.636283 8.005444 7.403262 6.311134 25 C 7.860072 8.854196 9.104472 8.441215 7.427844 26 C 8.978185 10.009040 10.353572 9.760327 8.737652 27 C 10.205386 11.173366 11.427618 10.790050 9.824496 28 C 10.446558 11.313137 11.397112 10.665168 9.782330 29 C 9.509716 10.311796 10.280717 9.477089 8.637196 30 C 8.183631 9.042806 9.079152 8.294144 7.385337 31 C 11.806807 12.625515 12.648716 11.896930 11.066926 32 H 5.022100 5.272418 5.523186 5.428420 5.116997 33 H 4.326178 5.477188 6.377096 6.268836 5.258808 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378655 36 H 3.946851 4.857401 4.848447 3.904652 2.692595 37 H 7.301798 8.500337 9.179484 8.815810 7.695216 38 H 9.019602 10.119034 10.601438 10.097383 9.031159 39 H 11.084460 12.076839 12.391943 11.797318 10.820108 40 H 9.928053 10.632432 10.461328 9.592854 8.845150 41 H 7.522092 8.312478 8.234572 7.375509 6.506923 42 H 4.065617 5.020516 5.103034 4.185135 2.930818 43 H 4.462653 5.698571 6.162887 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748789 6.624676 5.695425 4.224410 32 H 6.611475 7.815832 9.848787 10.014917 11.360997 33 H 4.654331 5.272032 6.597463 7.208634 8.652877 34 H 3.878792 4.603150 6.249874 6.590061 7.960259 35 H 6.019947 7.085498 9.179701 8.917413 9.955698 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846071 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694859 3.885124 6.084210 5.896020 7.091702 43 H 2.764668 3.472113 5.189023 5.367185 6.681799 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745687 13.970244 12.973711 11.643848 33 H 9.498627 10.850565 11.413414 10.727873 9.359913 34 H 8.962754 10.244860 10.626530 9.803572 8.458172 35 H 11.200865 12.229482 12.146197 11.013182 9.865970 36 H 6.255096 7.328274 7.317860 6.226127 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293289 9.444721 9.557056 8.540289 7.252821 43 H 7.687914 8.939122 9.300248 8.493908 7.168933 31 32 33 34 35 31 C 0.000000 32 H 15.331063 0.000000 33 H 12.831803 4.165772 0.000000 34 H 12.013333 5.238448 3.875783 0.000000 35 H 13.354692 6.164873 7.358865 4.263599 0.000000 36 H 8.635676 6.801072 5.435323 4.512442 5.832507 37 H 6.602035 10.685236 7.203725 6.999252 10.108730 38 H 4.578058 12.489742 9.224853 8.874766 11.476888 39 H 2.673830 14.627297 11.563988 11.055377 13.195062 40 H 2.675627 13.320212 11.360373 10.322337 11.135913 41 H 4.595037 10.901778 8.938425 7.911334 9.007757 42 H 10.880822 4.589658 3.830965 4.538067 6.141133 43 H 10.675074 5.132819 2.758118 4.520723 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550290 6.335735 4.961976 4.307476 0.000000 41 H 4.118246 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057370 8.464774 10.376206 8.880178 43 H 3.312645 6.016598 7.648348 9.759134 9.028158 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661546 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149023 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986324485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000032 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2031 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000368 -0.000000020 -0.000000072 2 9 -0.000001366 0.000000840 0.000000616 3 9 0.000000207 -0.000000064 -0.000000037 4 8 -0.000000907 -0.000000065 -0.000000168 5 1 -0.000000926 0.000000167 0.000000018 6 7 -0.000001681 -0.000000528 -0.000000842 7 7 -0.000000908 -0.000000520 -0.000000666 8 7 -0.000000970 -0.000000495 -0.000000652 9 7 0.000000494 -0.000000011 -0.000000026 10 7 0.000002601 0.000000205 0.000000583 11 6 -0.000001376 -0.000000568 -0.000000725 12 6 -0.000001332 -0.000000537 -0.000000725 13 6 -0.000000558 -0.000000494 -0.000000511 14 6 -0.000000486 -0.000000052 -0.000000218 15 6 -0.000000520 -0.000000005 0.000000108 16 6 -0.000000940 0.000000438 0.000000220 17 6 -0.000000982 0.000000620 0.000000454 18 6 -0.000000652 0.000000558 0.000000499 19 6 -0.000000316 0.000000510 0.000000268 20 6 -0.000000274 0.000000068 0.000000061 21 6 -0.000000050 -0.000000105 -0.000000079 22 6 0.000000050 -0.000000008 0.000000028 23 6 0.000000103 -0.000000003 -0.000000048 24 6 0.000000513 0.000000023 0.000000131 25 6 0.000000943 0.000000084 0.000000215 26 6 0.000000983 0.000000058 0.000000211 27 6 0.000001408 0.000000065 0.000000319 28 6 0.000001809 0.000000103 0.000000396 29 6 0.000001782 0.000000176 0.000000367 30 6 0.000001366 0.000000087 0.000000271 31 6 0.000002211 0.000000226 0.000000630 32 1 -0.000001499 -0.000000565 -0.000000768 33 1 -0.000001467 -0.000000542 -0.000000731 34 1 -0.000001237 0.000000400 0.000000206 35 1 -0.000000688 0.000000811 0.000000710 36 1 0.000000251 -0.000000092 -0.000000044 37 1 -0.000000022 0.000000015 0.000000017 38 1 0.000000675 0.000000043 0.000000149 39 1 0.000001427 0.000000110 0.000000330 40 1 0.000002080 0.000000175 0.000000484 41 1 0.000001318 0.000000091 0.000000305 42 1 -0.000000207 -0.000000552 -0.000000572 43 1 -0.000000487 -0.000000648 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= -1.14D-11 DEPred=-2.12D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -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 0.00319 0.00514 0.00623 0.00800 Eigenvalues --- 0.01132 0.01495 0.01530 0.01693 0.01797 Eigenvalues --- 0.01822 0.01847 0.01950 0.02037 0.02066 Eigenvalues --- 0.02082 0.02126 0.02133 0.02146 0.02173 Eigenvalues --- 0.02182 0.02192 0.02201 0.02209 0.02247 Eigenvalues --- 0.02360 0.02385 0.02429 0.02482 0.02504 Eigenvalues --- 0.02540 0.04061 0.04727 0.04973 0.05413 Eigenvalues --- 0.05572 0.06252 0.06663 0.07166 0.07340 Eigenvalues --- 0.07550 0.08459 0.09357 0.11439 0.12760 Eigenvalues --- 0.14912 0.15653 0.15797 0.15915 0.15968 Eigenvalues --- 0.16003 0.16006 0.16012 0.16044 0.16106 Eigenvalues --- 0.16217 0.16396 0.18671 0.20970 0.22031 Eigenvalues --- 0.22671 0.22849 0.23070 0.23642 0.23787 Eigenvalues --- 0.23904 0.24198 0.24295 0.24780 0.25023 Eigenvalues --- 0.25162 0.25373 0.25622 0.25889 0.26269 Eigenvalues --- 0.27473 0.28316 0.31675 0.33058 0.34335 Eigenvalues --- 0.34372 0.34722 0.34998 0.35247 0.35325 Eigenvalues --- 0.35358 0.35398 0.35452 0.35590 0.35830 Eigenvalues --- 0.35870 0.36040 0.36334 0.36636 0.39764 Eigenvalues --- 0.40529 0.40641 0.41204 0.41823 0.42410 Eigenvalues --- 0.43116 0.43728 0.44934 0.45599 0.45723 Eigenvalues --- 0.46495 0.46575 0.46862 0.47133 0.48725 Eigenvalues --- 0.49497 0.50572 0.51456 0.51630 0.52168 Eigenvalues --- 0.53667 0.54039 0.54301 0.56188 0.57181 Eigenvalues --- 0.59710 0.65167 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.89436346D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80585948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93200 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 -0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 -0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 0.00000 0.00000 0.00001 0.00001 -2.88437 D6 -0.78193 0.00000 0.00000 0.00001 0.00001 -0.78193 D7 1.29794 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 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0.01006 D27 -3.07972 -0.00000 0.00000 -0.00001 -0.00001 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04216 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00001 0.00001 2.00237 D42 -1.08528 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00001 0.00001 -2.18295 D44 1.01260 0.00000 0.00000 0.00001 0.00001 1.01260 D45 0.11155 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02600 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93250 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00001 -0.00001 1.21312 D49 2.25162 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00001 -0.00001 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00001 0.00001 0.07766 D72 -3.12267 0.00000 0.00000 0.00001 0.00001 -3.12265 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 0.00000 0.00000 0.00001 0.00001 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08477 D80 0.05722 -0.00000 0.00000 -0.00008 -0.00008 0.05713 D81 0.06742 -0.00000 0.00000 -0.00009 -0.00009 0.06733 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07395 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13433 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 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13603 D94 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -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 0.000359 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-7.587729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190630 5.354106 7.722204 2 9 0 -0.344633 7.429100 1.436373 3 9 0 2.935285 10.161327 4.811829 4 8 0 2.705982 5.928590 5.037252 5 1 0 1.759639 5.737540 4.981076 6 7 0 5.192518 6.072645 1.650325 7 7 0 4.919208 8.139604 2.530208 8 7 0 4.746493 7.191481 3.479065 9 7 0 1.871258 7.726625 8.747202 10 7 0 -0.085139 9.145832 15.957047 11 6 0 5.184440 7.418048 1.456072 12 6 0 4.908890 5.969459 2.936380 13 6 0 4.399290 7.547567 4.832450 14 6 0 2.894566 7.320995 5.129492 15 6 0 2.003235 8.103123 4.109756 16 6 0 1.188527 7.401924 3.214841 17 6 0 0.434559 8.117060 2.295697 18 6 0 0.418745 9.513210 2.279197 19 6 0 1.253070 10.205474 3.141732 20 6 0 2.035528 9.495644 4.013519 21 6 0 2.541459 7.843361 6.467349 22 6 0 2.191638 7.121817 7.591973 23 6 0 1.765947 5.502186 9.344349 24 6 0 1.638479 6.848869 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087238 6.426580 12.139264 27 6 0 0.738319 6.892051 13.397483 28 6 0 0.568989 8.267558 13.606988 29 6 0 0.752931 9.169320 12.548704 30 6 0 1.101245 8.693365 11.295450 31 6 0 0.208366 8.751776 14.903170 32 1 0 5.385806 7.880674 0.499111 33 1 0 4.813292 5.058853 3.509628 34 1 0 1.163276 6.319331 3.177526 35 1 0 -0.289966 10.011549 1.617434 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619613 4.619116 9.951758 38 1 0 1.218404 5.359167 11.999959 39 1 0 0.597908 6.196830 14.217694 40 1 0 0.621787 10.233155 12.713745 41 1 0 1.244706 9.382801 10.471221 42 1 0 4.654369 8.595595 4.973353 43 1 0 4.976537 6.932583 5.526979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088359 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455811 4.580467 0.967069 0.000000 6 N 6.811412 5.704892 5.639817 4.204151 4.794877 7 N 6.493147 5.423036 3.637185 4.009017 4.664712 8 N 5.283239 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645058 4.748377 4.206355 4.260590 10 N 9.347136 14.624106 11.591810 11.721046 11.640086 11 C 7.244803 5.529119 4.883174 4.602835 5.194133 12 C 5.538204 5.655093 4.998418 3.044361 3.761960 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621293 2.365973 2.466313 2.532691 16 C 5.051148 2.348247 3.635360 2.791876 2.493177 17 C 6.337561 1.348654 4.094335 4.179102 3.824815 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875554 2.395535 2.693461 22 C 1.772502 6.664721 4.185789 2.866172 2.986576 23 C 1.683341 8.408545 6.604444 4.429059 4.369620 24 C 2.562535 8.546213 6.069025 4.898914 4.877798 25 C 3.992492 9.772805 7.075508 6.358728 6.313708 26 C 4.677403 10.844685 8.429408 7.301158 7.222643 27 C 6.056672 12.022037 9.446072 8.642535 8.556396 28 C 6.763772 12.233625 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099752 8.410627 8.370160 30 C 5.010539 10.044418 6.896083 7.027390 7.002979 31 C 8.187784 13.542891 10.547894 10.561477 10.485229 32 H 8.292513 5.824115 5.459485 5.620215 6.150620 33 H 4.971049 6.043232 5.590875 2.744237 3.456960 34 H 4.758278 2.556755 4.535626 2.447693 1.986686 35 H 8.069284 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376442 3.655251 37 H 2.416026 9.179655 7.672416 5.200701 5.096878 38 H 4.386848 10.877365 8.813492 7.142578 7.049881 39 H 6.740796 12.875132 10.471430 9.423186 9.320712 40 H 7.154150 11.660866 8.233936 9.044428 9.016619 41 H 4.968123 9.379308 5.957590 6.602644 6.610203 42 H 4.912580 6.233856 2.330849 3.303515 4.067923 43 H 3.882252 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555720 14.364400 13.522728 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788261 14.302707 13 C 3.595904 2.433339 1.441873 4.663506 12.100463 14 C 4.352420 3.394934 2.484012 3.781470 11.377373 15 C 4.510340 3.316505 2.958771 4.654576 12.075051 16 C 4.499626 3.864049 3.573965 5.583778 12.923902 17 C 5.218650 4.490833 4.566161 6.621062 13.709885 18 C 5.917928 4.712109 5.055641 6.865622 13.692058 19 C 5.901171 4.252335 4.626224 6.160206 12.928493 20 C 5.221895 3.514921 3.597796 5.056102 12.135381 21 C 5.776440 4.608962 3.770539 2.379186 9.932261 22 C 6.738636 5.839263 4.842329 1.342754 8.902517 23 C 8.441848 7.958112 6.792564 2.305603 7.773703 24 C 8.859987 8.015759 6.988515 1.337405 6.858203 25 C 10.282710 9.326125 8.353184 2.437233 5.387201 26 C 11.269269 10.485820 9.432618 3.716301 4.831590 27 C 12.589958 11.710418 10.701875 4.858517 3.508415 28 C 13.006016 11.901086 11.008374 5.060241 2.592687 29 C 12.168565 10.899011 10.105381 4.217042 3.509945 30 C 10.799774 9.576689 8.754391 2.832151 4.831430 31 C 14.410323 13.253565 12.391097 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987003 34 H 4.316015 4.223676 3.700137 5.788178 13.147768 35 H 6.750828 5.610065 6.065012 7.792647 14.367182 36 H 6.286650 4.767131 4.184323 2.555288 9.730582 37 H 9.153807 8.852151 7.634802 3.342289 7.711085 38 H 11.109345 10.540539 9.402682 4.075722 5.629973 39 H 13.381502 12.611317 11.555009 5.821338 3.491205 40 H 12.672832 11.249676 10.561453 4.855649 3.492996 41 H 10.215211 8.837827 8.121246 2.471382 5.649684 42 H 4.206828 2.499405 2.052540 4.768936 11.975275 43 H 3.976756 3.231226 2.076993 4.543467 11.802768 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873906 5.004228 4.741153 3.836111 2.398280 18 C 5.270587 5.757730 5.121288 4.365739 2.801767 19 C 5.105572 5.599197 4.452156 3.868581 2.433042 20 C 4.557695 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808038 7.152516 5.610286 4.727247 5.849970 24 C 9.018860 7.590072 5.664527 4.791295 5.769105 25 C 10.383951 9.015172 6.985203 6.162139 7.046376 26 C 11.484802 9.975322 8.100361 7.294061 8.253657 27 C 12.753116 11.299536 9.337677 8.555295 9.451381 28 C 13.025698 11.746398 9.601152 8.841506 9.606327 29 C 12.072767 10.950245 8.687151 7.940252 8.597435 30 C 10.729039 9.580808 7.345770 6.566463 7.266098 31 C 14.400159 13.154477 10.974214 10.236580 10.960844 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379757 4.186187 34 H 4.510027 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716116 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671414 37 H 9.629055 7.865004 6.519950 5.672734 6.812816 38 H 11.451725 9.805131 8.141273 7.339047 8.390505 39 H 13.615676 12.079085 10.215566 9.441069 10.381681 40 H 12.469075 11.495878 9.143124 8.436058 8.970733 41 H 10.032680 9.047152 6.716786 5.958787 6.533084 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681519 4.983465 4.277762 3.001215 22 C 4.499331 5.668190 6.089951 5.494952 4.297064 23 C 6.443081 7.635028 8.235268 7.801052 6.666193 24 C 6.553102 7.636252 8.005414 7.403241 6.311123 25 C 7.860044 8.854158 9.104435 8.441189 7.427829 26 C 8.978134 10.008973 10.353507 9.760283 8.737629 27 C 10.205335 11.173298 11.427550 10.790003 9.824472 28 C 10.446525 11.313091 11.397064 10.665133 9.782310 29 C 9.509702 10.311778 10.280697 9.477071 8.637183 30 C 8.183623 9.042796 9.079140 8.294133 7.385328 31 C 11.806772 12.625466 12.648665 11.896893 11.066904 32 H 5.022106 5.272424 5.523186 5.428412 5.116987 33 H 4.326177 5.477186 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301775 8.500308 9.179457 8.815793 7.695206 38 H 9.019538 10.118947 10.601356 10.097331 9.031134 39 H 11.084397 12.076753 12.391859 11.797262 10.820079 40 H 9.928053 10.632433 10.461325 9.592846 8.845141 41 H 7.522106 8.312499 8.234590 7.375518 6.506924 42 H 4.065621 5.020521 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556707 1.471262 0.000000 26 C 6.024338 4.730847 3.021044 2.508260 1.401755 27 C 7.223785 5.989063 4.406319 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265555 2.794515 29 C 6.476101 5.552596 4.974130 3.757550 2.422311 30 C 5.109529 4.168269 3.798980 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815835 9.848798 10.014924 11.361004 33 H 4.654334 5.272043 6.597486 7.208655 8.652900 34 H 3.878787 4.603135 6.249851 6.590037 7.960230 35 H 6.019940 7.085480 9.179670 8.917378 9.955653 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487020 1.081745 2.240928 2.944406 38 H 6.207372 4.846077 2.715239 2.748226 2.168120 39 H 8.158204 6.877190 5.059282 4.653594 3.405199 40 H 6.957997 6.194949 5.919797 4.625527 3.406408 41 H 4.481343 3.781375 4.074396 2.669587 2.150292 42 H 2.694860 3.885130 6.084222 5.896034 7.091716 43 H 2.764673 3.472127 5.189049 5.367212 6.681828 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493409 13.745709 13.970249 12.973698 11.643835 33 H 9.498673 10.850609 11.413439 10.727878 9.359915 34 H 8.962702 10.244809 10.626497 9.803560 8.458166 35 H 11.200786 12.229399 12.146140 11.013158 9.865956 36 H 6.255101 7.328277 7.317857 6.226117 4.926091 37 H 2.887132 4.220893 5.270260 5.310331 4.321309 38 H 1.084427 2.129152 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293331 9.444759 9.557070 8.540276 7.252804 43 H 7.687978 8.939182 9.300278 8.493907 7.168926 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013299 5.238460 3.875786 0.000000 35 H 13.354630 6.164874 7.358861 4.263599 0.000000 36 H 8.635672 6.801065 5.435323 4.512439 5.832501 37 H 6.602043 10.685248 7.203749 6.999228 10.108698 38 H 4.578057 12.489786 9.224919 8.874699 11.476788 39 H 2.673830 14.627331 11.564044 11.055313 13.194959 40 H 2.675628 13.320185 11.360364 10.322339 11.135911 41 H 4.595037 10.901746 8.938406 7.911350 9.007779 42 H 10.880836 4.589658 3.830965 4.538073 6.141137 43 H 10.675105 5.132820 2.758119 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610493 2.214446 0.000000 39 H 8.328986 4.661681 2.450518 0.000000 40 H 6.550275 6.335744 4.961976 4.307476 0.000000 41 H 4.118228 4.806567 4.304342 4.960324 2.477911 42 H 2.674514 7.057382 8.464840 10.376260 8.880145 43 H 3.312647 6.016622 7.648442 9.759213 9.028135 41 42 43 41 H 0.000000 42 H 6.517058 0.000000 43 H 6.661505 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991137703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000083 -0.000046 0.000027 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2839 2594. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000049 -0.000000085 2 9 -0.000001359 0.000000847 0.000000593 3 9 0.000000140 -0.000000133 -0.000000117 4 8 -0.000000774 -0.000000111 -0.000000236 5 1 -0.000000988 0.000000192 0.000000037 6 7 -0.000001553 -0.000000592 -0.000000819 7 7 -0.000001027 -0.000000578 -0.000000674 8 7 -0.000000789 -0.000000562 -0.000000659 9 7 0.000000532 -0.000000036 0.000000019 10 7 0.000002607 0.000000204 0.000000577 11 6 -0.000001380 -0.000000460 -0.000000732 12 6 -0.000001534 -0.000000480 -0.000000685 13 6 -0.000000569 -0.000000492 -0.000000508 14 6 -0.000000507 0.000000008 -0.000000195 15 6 -0.000000488 0.000000022 0.000000184 16 6 -0.000000958 0.000000439 0.000000195 17 6 -0.000001013 0.000000641 0.000000441 18 6 -0.000000633 0.000000501 0.000000474 19 6 -0.000000273 0.000000447 0.000000329 20 6 -0.000000241 0.000000177 0.000000125 21 6 -0.000000061 -0.000000138 -0.000000146 22 6 0.000000034 0.000000064 0.000000067 23 6 0.000000081 -0.000000003 -0.000000010 24 6 0.000000427 0.000000042 0.000000167 25 6 0.000000972 0.000000087 0.000000179 26 6 0.000000998 0.000000078 0.000000203 27 6 0.000001410 0.000000204 0.000000326 28 6 0.000001819 0.000000113 0.000000358 29 6 0.000001742 0.000000098 0.000000463 30 6 0.000001334 0.000000057 0.000000278 31 6 0.000002226 0.000000204 0.000000566 32 1 -0.000001473 -0.000000569 -0.000000804 33 1 -0.000001470 -0.000000542 -0.000000734 34 1 -0.000001247 0.000000378 0.000000187 35 1 -0.000000713 0.000000826 0.000000688 36 1 0.000000261 -0.000000084 -0.000000032 37 1 0.000000012 0.000000005 0.000000041 38 1 0.000000704 0.000000021 0.000000125 39 1 0.000001442 0.000000108 0.000000338 40 1 0.000002066 0.000000160 0.000000478 41 1 0.000001312 0.000000100 0.000000275 42 1 -0.000000197 -0.000000537 -0.000000570 43 1 -0.000000493 -0.000000659 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= 5.00D-12 DEPred=-7.59D-12 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -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 --- 0.00043 0.00312 0.00515 0.00612 0.00796 Eigenvalues --- 0.01130 0.01493 0.01528 0.01691 0.01793 Eigenvalues --- 0.01817 0.01839 0.01966 0.02028 0.02066 Eigenvalues --- 0.02079 0.02127 0.02133 0.02149 0.02173 Eigenvalues --- 0.02182 0.02191 0.02201 0.02209 0.02245 Eigenvalues --- 0.02355 0.02386 0.02428 0.02484 0.02505 Eigenvalues --- 0.02547 0.04073 0.04738 0.04962 0.05449 Eigenvalues --- 0.05621 0.06275 0.06660 0.07104 0.07343 Eigenvalues --- 0.07556 0.08459 0.09350 0.11428 0.12739 Eigenvalues --- 0.14806 0.15686 0.15795 0.15919 0.15970 Eigenvalues --- 0.16002 0.16006 0.16012 0.16048 0.16106 Eigenvalues --- 0.16222 0.16420 0.18675 0.21000 0.22030 Eigenvalues --- 0.22659 0.22855 0.23070 0.23659 0.23805 Eigenvalues --- 0.23935 0.24206 0.24308 0.24772 0.25023 Eigenvalues --- 0.25172 0.25370 0.25617 0.25889 0.26286 Eigenvalues --- 0.27464 0.28290 0.31697 0.33237 0.34353 Eigenvalues --- 0.34386 0.34746 0.34998 0.35249 0.35325 Eigenvalues --- 0.35359 0.35398 0.35452 0.35590 0.35832 Eigenvalues --- 0.35874 0.36057 0.36391 0.36670 0.39773 Eigenvalues --- 0.40624 0.40835 0.41217 0.41833 0.42404 Eigenvalues --- 0.43094 0.43696 0.44919 0.45592 0.45732 Eigenvalues --- 0.46509 0.46585 0.46876 0.47139 0.48715 Eigenvalues --- 0.49523 0.50497 0.51540 0.51766 0.52173 Eigenvalues --- 0.53696 0.54105 0.54277 0.56188 0.57198 Eigenvalues --- 0.59760 0.65584 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.21412239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36726 0.63274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 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1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 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2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 -0.00000 0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00001 -0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00001 -0.00001 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 -0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00001 -0.00001 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00001 0.00000 -0.00000 0.07766 D72 -3.12265 -0.00000 -0.00001 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 0.00000 0.00000 -0.00000 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D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.219388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190608 5.354108 7.722199 2 9 0 -0.344626 7.429126 1.436360 3 9 0 2.935298 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759622 5.737548 4.981070 6 7 0 5.192518 6.072627 1.650334 7 7 0 4.919215 8.139588 2.530212 8 7 0 4.746492 7.191468 3.479071 9 7 0 1.871252 7.726628 8.747200 10 7 0 -0.085126 9.145825 15.957053 11 6 0 5.184447 7.418030 1.456079 12 6 0 4.908884 5.969444 2.936388 13 6 0 4.399286 7.547558 4.832454 14 6 0 2.894559 7.320996 5.129491 15 6 0 2.003237 8.103130 4.109752 16 6 0 1.188528 7.401938 3.214833 17 6 0 0.434567 8.117080 2.295688 18 6 0 0.418761 9.513230 2.279191 19 6 0 1.253088 10.205488 3.141730 20 6 0 2.035539 9.495651 4.013518 21 6 0 2.541452 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765930 5.502188 9.344344 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087297 6.426584 12.139277 27 6 0 0.738381 6.892053 13.397498 28 6 0 0.568994 8.267555 13.606991 29 6 0 0.752876 9.169313 12.548694 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208375 8.751770 14.903175 32 1 0 5.385820 7.880653 0.499118 33 1 0 4.813280 5.058840 3.509637 34 1 0 1.163270 6.319345 3.177517 35 1 0 -0.289946 10.011574 1.617427 36 1 0 2.551169 8.921209 6.593091 37 1 0 1.619587 4.619119 9.951753 38 1 0 1.218513 5.359175 11.999981 39 1 0 0.598020 6.196835 14.217719 40 1 0 0.621687 10.233144 12.713726 41 1 0 1.244602 9.382794 10.471199 42 1 0 4.654371 8.595584 4.973357 43 1 0 4.976526 6.932570 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811407 5.704896 5.639821 4.204150 4.794878 7 N 6.493144 5.423033 3.637189 4.009015 4.664711 8 N 5.283235 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645064 4.748377 4.206355 4.260591 10 N 9.347134 14.624121 11.591815 11.721046 11.640088 11 C 7.244799 5.529119 4.883179 4.602833 5.194132 12 C 5.538199 5.655097 4.998422 3.044360 3.761961 13 C 4.247365 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791875 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664725 4.185789 2.866172 2.986576 23 C 1.683341 8.408552 6.604443 4.429059 4.369622 24 C 2.562535 8.546222 6.069024 4.898914 4.877800 25 C 3.992492 9.772817 7.075508 6.358728 6.313710 26 C 4.677401 10.844719 8.429405 7.301157 7.222653 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233639 9.302720 9.136623 9.067803 29 C 6.318063 11.301183 8.099759 8.410627 8.370154 30 C 5.010538 10.044406 6.896089 7.027390 7.002972 31 C 8.187782 13.542906 10.547899 10.561477 10.485231 32 H 8.292509 5.824114 5.459491 5.620213 6.150618 33 H 4.971043 6.043238 5.590878 2.744237 3.456962 34 H 4.758281 2.556754 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204163 3.376443 3.655250 37 H 2.416027 9.179662 7.672416 5.200701 5.096880 38 H 4.386846 10.877416 8.813484 7.142576 7.049899 39 H 6.740794 12.875180 10.471427 9.423185 9.320727 40 H 7.154149 11.660843 8.233947 9.044429 9.016609 41 H 4.968123 9.379274 5.957601 6.602645 6.610188 42 H 4.912578 6.233855 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525204 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663503 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654578 12.075057 16 C 4.499629 3.864047 3.573965 5.583782 12.923912 17 C 5.218656 4.490832 4.566163 6.621067 13.709897 18 C 5.917936 4.712110 5.055644 6.865626 13.692071 19 C 5.901179 4.252339 4.626228 6.160208 12.928503 20 C 5.221901 3.514924 3.597799 5.056104 12.135388 21 C 5.776441 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792559 2.305603 7.773700 24 C 8.859982 8.015756 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353180 2.437233 5.387201 26 C 11.269252 10.485805 9.432599 3.716300 4.831590 27 C 12.589942 11.710406 10.701859 4.858516 3.508415 28 C 13.006011 11.901085 11.008370 5.060241 2.592687 29 C 12.168572 10.899022 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832153 4.831430 31 C 14.410318 13.253565 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573028 13.986994 34 H 4.316016 4.223672 3.700136 5.788183 13.147777 35 H 6.750837 5.610068 6.065016 7.792652 14.367197 36 H 6.286652 4.767133 4.184324 2.555288 9.730585 37 H 9.153801 8.852147 7.634797 3.342288 7.711079 38 H 11.109317 10.540513 9.402651 4.075718 5.629974 39 H 13.381480 12.611297 11.554985 5.821336 3.491205 40 H 12.672846 11.249696 10.561471 4.855653 3.492996 41 H 10.215229 8.837851 8.121268 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975274 43 H 3.976755 3.231227 2.076993 4.543461 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004233 4.741153 3.836111 2.398280 18 C 5.270592 5.757737 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512341 3.559487 2.568578 3.622748 23 C 8.808033 7.152510 5.610282 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769108 25 C 10.383948 9.015166 6.985198 6.162139 7.046380 26 C 11.484787 9.975303 8.100341 7.294058 8.253667 27 C 12.753103 11.299518 9.337660 8.555293 9.451390 28 C 13.025697 11.746392 9.601148 8.841507 9.606333 29 C 12.072777 10.950251 8.687161 7.940256 8.597435 30 C 10.729049 9.580814 7.345781 6.566467 7.266096 31 C 14.400158 13.154471 10.974210 10.236582 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716123 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864998 6.519947 5.672734 6.812818 38 H 11.451698 9.805100 8.141240 7.339040 8.390518 39 H 13.615656 12.079060 10.215541 9.441066 10.381694 40 H 12.469093 11.495892 9.143144 8.436064 8.970730 41 H 10.032700 9.047171 6.716813 5.958794 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499334 5.668193 6.089953 5.494953 4.297065 23 C 6.443086 7.635034 8.235272 7.801055 6.666195 24 C 6.553108 7.636259 8.005420 7.403245 6.311125 25 C 7.860051 8.854167 9.104443 8.441194 7.427832 26 C 8.978155 10.009000 10.353532 9.760300 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446533 11.313102 11.397076 10.665142 9.782316 29 C 9.509699 10.311772 10.280691 9.477069 8.637185 30 C 8.183617 9.042786 9.079130 8.294128 7.385327 31 C 11.806781 12.625479 12.648678 11.896903 11.066911 32 H 5.022105 5.272425 5.523191 5.428419 5.116992 33 H 4.326182 5.477192 6.377099 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301779 8.500314 9.179461 8.815795 7.695208 38 H 9.019568 10.118987 10.601393 10.097353 9.031144 39 H 11.084424 12.076790 12.391895 11.797285 10.820091 40 H 9.928041 10.632415 10.461308 9.592837 8.845140 41 H 7.522086 8.312470 8.234562 7.375500 6.506917 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597478 7.208647 8.652892 34 H 3.878788 4.603139 6.249857 6.590043 7.960238 35 H 6.019940 7.085482 9.179675 8.917384 9.955662 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091713 43 H 2.764671 3.472124 5.189042 5.367203 6.681819 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745698 13.970249 12.973708 11.643845 33 H 9.498651 10.850588 11.413430 10.727881 9.359919 34 H 8.962724 10.244830 10.626506 9.803556 8.458160 35 H 11.200816 12.229429 12.146153 11.013150 9.865943 36 H 6.255098 7.328275 7.317859 6.226124 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557068 8.540290 7.252820 43 H 7.687947 8.939154 9.300269 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831820 4.165772 0.000000 34 H 12.013308 5.238457 3.875790 0.000000 35 H 13.354644 6.164881 7.358869 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512439 5.832501 37 H 6.602038 10.685244 7.203742 6.999233 10.108703 38 H 4.578058 12.489762 9.224885 8.874731 11.476832 39 H 2.673830 14.627313 11.564016 11.055342 13.195001 40 H 2.675627 13.320204 11.360376 10.322326 11.135888 41 H 4.595037 10.901767 8.938423 7.911330 9.007745 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675096 5.132820 2.758117 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464804 10.376233 8.880172 43 H 3.312646 6.016616 7.648392 9.759174 9.028159 41 42 43 41 H 0.000000 42 H 6.517092 0.000000 43 H 6.661539 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989627344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 6 cycles NFock= 6 Conv=0.92D-09 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000359 -0.000000045 -0.000000097 2 9 -0.000001382 0.000000832 0.000000599 3 9 0.000000104 -0.000000129 -0.000000113 4 8 -0.000000862 -0.000000074 -0.000000204 5 1 -0.000000928 0.000000182 0.000000030 6 7 -0.000001658 -0.000000572 -0.000000777 7 7 -0.000000941 -0.000000513 -0.000000648 8 7 -0.000000915 -0.000000525 -0.000000650 9 7 0.000000480 -0.000000018 0.000000125 10 7 0.000002597 0.000000217 0.000000609 11 6 -0.000001373 -0.000000534 -0.000000750 12 6 -0.000001394 -0.000000544 -0.000000730 13 6 -0.000000500 -0.000000474 -0.000000551 14 6 -0.000000529 -0.000000122 -0.000000175 15 6 -0.000000556 0.000000187 0.000000043 16 6 -0.000000951 0.000000378 0.000000233 17 6 -0.000001000 0.000000599 0.000000440 18 6 -0.000000666 0.000000607 0.000000483 19 6 -0.000000236 0.000000379 0.000000352 20 6 -0.000000198 0.000000150 0.000000130 21 6 -0.000000044 -0.000000072 -0.000000072 22 6 0.000000052 -0.000000031 -0.000000053 23 6 0.000000062 0.000000017 0.000000040 24 6 0.000000497 0.000000046 0.000000082 25 6 0.000000950 0.000000048 0.000000204 26 6 0.000000988 0.000000079 0.000000200 27 6 0.000001410 0.000000083 0.000000311 28 6 0.000001809 0.000000150 0.000000391 29 6 0.000001774 0.000000146 0.000000390 30 6 0.000001345 0.000000086 0.000000308 31 6 0.000002232 0.000000192 0.000000552 32 1 -0.000001488 -0.000000558 -0.000000778 33 1 -0.000001459 -0.000000524 -0.000000750 34 1 -0.000001225 0.000000389 0.000000191 35 1 -0.000000686 0.000000823 0.000000683 36 1 0.000000259 -0.000000090 -0.000000042 37 1 0.000000008 0.000000024 0.000000015 38 1 0.000000685 0.000000046 0.000000148 39 1 0.000001433 0.000000111 0.000000336 40 1 0.000002077 0.000000162 0.000000482 41 1 0.000001320 0.000000095 0.000000293 42 1 -0.000000226 -0.000000550 -0.000000569 43 1 -0.000000506 -0.000000650 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000731 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 0.000000008 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= 4.55D-13 DEPred=-1.22D-11 R=-3.73D-02 Trust test=-3.73D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -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 --- 0.00041 0.00321 0.00514 0.00629 0.00798 Eigenvalues --- 0.01129 0.01497 0.01527 0.01693 0.01797 Eigenvalues --- 0.01817 0.01847 0.01959 0.02033 0.02066 Eigenvalues --- 0.02081 0.02127 0.02133 0.02150 0.02173 Eigenvalues --- 0.02182 0.02191 0.02201 0.02208 0.02247 Eigenvalues --- 0.02357 0.02386 0.02427 0.02485 0.02504 Eigenvalues --- 0.02543 0.04076 0.04730 0.04969 0.05435 Eigenvalues --- 0.05612 0.06278 0.06665 0.07134 0.07341 Eigenvalues --- 0.07553 0.08459 0.09361 0.11473 0.12753 Eigenvalues --- 0.14879 0.15690 0.15820 0.15918 0.15969 Eigenvalues --- 0.16002 0.16006 0.16010 0.16046 0.16104 Eigenvalues --- 0.16220 0.16398 0.18721 0.20930 0.22033 Eigenvalues --- 0.22666 0.22901 0.23071 0.23636 0.23796 Eigenvalues --- 0.23938 0.24209 0.24318 0.24777 0.25012 Eigenvalues --- 0.25164 0.25373 0.25617 0.25888 0.26281 Eigenvalues --- 0.27476 0.28268 0.31747 0.33358 0.34349 Eigenvalues --- 0.34394 0.34734 0.34997 0.35249 0.35325 Eigenvalues --- 0.35359 0.35396 0.35451 0.35589 0.35834 Eigenvalues --- 0.35877 0.36069 0.36360 0.36643 0.39801 Eigenvalues --- 0.40435 0.40730 0.41232 0.41847 0.42405 Eigenvalues --- 0.43089 0.43744 0.44926 0.45600 0.45732 Eigenvalues --- 0.46421 0.46581 0.46880 0.47149 0.48697 Eigenvalues --- 0.49556 0.50586 0.51488 0.51720 0.52180 Eigenvalues --- 0.53732 0.54091 0.54275 0.56179 0.57220 Eigenvalues --- 0.59812 0.65779 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.76971972D-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: 0.97702 0.02298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 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1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 0.00000 0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 -0.00000 0.00000 0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 -0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 -0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 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-0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00023 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=-7.161222D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737548 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191469 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184449 7.418030 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547559 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279187 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541449 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087296 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101188 8.693360 11.295440 31 6 0 0.208378 8.751770 14.903176 32 1 0 5.385822 7.880653 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319344 3.177514 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218511 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621690 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932572 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591814 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194133 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546226 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542912 10.547898 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179666 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423186 9.320727 40 H 7.154149 11.660849 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957600 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067923 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522723 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337405 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899021 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611297 11.554984 5.821336 3.491205 40 H 12.672845 11.249695 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769110 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345779 6.566467 7.266098 31 C 14.400157 13.154469 10.974208 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451698 9.805098 8.141239 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635037 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860054 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446537 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280696 9.477072 8.637186 30 C 8.183620 9.042791 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179465 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928045 10.632420 10.461314 9.592841 8.845142 41 H 7.522090 8.312475 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179679 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091711 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643844 33 H 9.498649 10.850586 11.413427 10.727879 9.359917 34 H 8.962726 10.244833 10.626509 9.803559 8.458163 35 H 11.200820 12.229434 12.146159 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831817 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203739 6.999236 10.108707 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675627 13.320203 11.360373 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675093 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648391 9.759171 9.028155 41 42 43 41 H 0.000000 42 H 6.517090 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989126246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2895 2070. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000363 -0.000000028 -0.000000084 2 9 -0.000001409 0.000000844 0.000000636 3 9 0.000000177 -0.000000115 -0.000000118 4 8 -0.000000885 -0.000000069 -0.000000194 5 1 -0.000000937 0.000000174 0.000000026 6 7 -0.000001718 -0.000000493 -0.000000822 7 7 -0.000000897 -0.000000503 -0.000000668 8 7 -0.000000926 -0.000000501 -0.000000592 9 7 0.000000509 0.000000046 0.000000053 10 7 0.000002553 0.000000217 0.000000590 11 6 -0.000001406 -0.000000603 -0.000000750 12 6 -0.000001333 -0.000000557 -0.000000780 13 6 -0.000000516 -0.000000490 -0.000000536 14 6 -0.000000478 -0.000000110 -0.000000194 15 6 -0.000000526 0.000000130 0.000000064 16 6 -0.000000955 0.000000366 0.000000238 17 6 -0.000000985 0.000000624 0.000000417 18 6 -0.000000645 0.000000665 0.000000552 19 6 -0.000000280 0.000000305 0.000000298 20 6 -0.000000255 0.000000188 0.000000081 21 6 -0.000000018 -0.000000071 -0.000000100 22 6 0.000000057 -0.000000057 -0.000000024 23 6 0.000000050 -0.000000002 -0.000000001 24 6 0.000000498 -0.000000020 0.000000135 25 6 0.000000954 0.000000085 0.000000217 26 6 0.000001005 0.000000069 0.000000231 27 6 0.000001415 0.000000119 0.000000329 28 6 0.000001795 0.000000132 0.000000431 29 6 0.000001747 0.000000133 0.000000398 30 6 0.000001342 0.000000093 0.000000292 31 6 0.000002272 0.000000176 0.000000517 32 1 -0.000001506 -0.000000561 -0.000000760 33 1 -0.000001460 -0.000000543 -0.000000731 34 1 -0.000001233 0.000000392 0.000000198 35 1 -0.000000696 0.000000809 0.000000715 36 1 0.000000265 -0.000000078 -0.000000042 37 1 -0.000000015 0.000000017 0.000000019 38 1 0.000000697 0.000000040 0.000000149 39 1 0.000001440 0.000000115 0.000000327 40 1 0.000002062 0.000000167 0.000000474 41 1 0.000001311 0.000000093 0.000000292 42 1 -0.000000212 -0.000000538 -0.000000567 43 1 -0.000000496 -0.000000657 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000059 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 Trust test= 0.00D+00 RLast= 4.86D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -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 --- 0.00042 0.00348 0.00511 0.00656 0.00806 Eigenvalues --- 0.01115 0.01477 0.01581 0.01686 0.01769 Eigenvalues --- 0.01819 0.01848 0.01999 0.02018 0.02066 Eigenvalues --- 0.02081 0.02126 0.02133 0.02146 0.02172 Eigenvalues --- 0.02183 0.02188 0.02201 0.02221 0.02288 Eigenvalues --- 0.02375 0.02429 0.02476 0.02495 0.02530 Eigenvalues --- 0.02553 0.04137 0.04726 0.04954 0.05416 Eigenvalues --- 0.05578 0.06273 0.06664 0.07184 0.07364 Eigenvalues --- 0.07532 0.08460 0.09350 0.11343 0.12733 Eigenvalues --- 0.14770 0.15642 0.15783 0.15921 0.15970 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16101 Eigenvalues --- 0.16211 0.16491 0.18629 0.20937 0.22032 Eigenvalues --- 0.22712 0.22881 0.23073 0.23630 0.23791 Eigenvalues --- 0.23931 0.24198 0.24307 0.24770 0.25012 Eigenvalues --- 0.25158 0.25362 0.25621 0.25893 0.26304 Eigenvalues --- 0.27446 0.28275 0.31758 0.33273 0.34358 Eigenvalues --- 0.34372 0.34735 0.34997 0.35248 0.35325 Eigenvalues --- 0.35358 0.35395 0.35451 0.35591 0.35832 Eigenvalues --- 0.35870 0.36062 0.36356 0.36661 0.39790 Eigenvalues --- 0.40567 0.40783 0.41241 0.41851 0.42403 Eigenvalues --- 0.43063 0.43652 0.44926 0.45592 0.45733 Eigenvalues --- 0.46483 0.46571 0.46864 0.47146 0.48723 Eigenvalues --- 0.49539 0.50509 0.51510 0.51771 0.52184 Eigenvalues --- 0.53713 0.54084 0.54274 0.56149 0.57179 Eigenvalues --- 0.59781 0.65711 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.24571307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.23149198D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88463 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00001 -0.00001 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D5 -2.88438 0.00000 0.00000 0.00001 0.00001 -2.88437 D6 -0.78193 0.00000 0.00000 0.00001 0.00001 -0.78192 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11276 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02490 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 0.00000 0.00000 0.00001 0.00001 -0.04214 D40 -3.12979 0.00000 0.00000 0.00001 0.00001 -3.12978 D41 2.00236 0.00000 0.00000 0.00001 0.00001 2.00238 D42 -1.08527 -0.00000 0.00000 0.00001 0.00001 -1.08527 D43 -2.18295 0.00000 0.00000 0.00001 0.00001 -2.18294 D44 1.01260 0.00000 0.00000 0.00001 0.00001 1.01261 D45 0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11153 D46 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00002 -0.00002 -1.93253 D48 1.21313 0.00000 0.00000 -0.00001 -0.00001 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25160 D50 -0.88594 0.00000 0.00000 -0.00001 -0.00001 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05273 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 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0.00010 0.06748 D82 -3.07389 0.00000 0.00000 0.00010 0.00010 -3.07379 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00001 0.00001 0.00760 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 0.00001 0.00001 -3.13431 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00406 0.00000 0.00000 -0.00001 -0.00001 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.673843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354106 7.722197 2 9 0 -0.344662 7.429173 1.436411 3 9 0 2.935359 10.161320 4.811832 4 8 0 2.705969 5.928588 5.037248 5 1 0 1.759622 5.737555 4.981071 6 7 0 5.192489 6.072605 1.650310 7 7 0 4.919220 8.139567 2.530199 8 7 0 4.746494 7.191445 3.479055 9 7 0 1.871274 7.726629 8.747201 10 7 0 -0.085175 9.145822 15.957037 11 6 0 5.184433 7.418009 1.456060 12 6 0 4.908868 5.969421 2.936367 13 6 0 4.399306 7.547534 4.832443 14 6 0 2.894579 7.320988 5.129492 15 6 0 2.003255 8.103138 4.109764 16 6 0 1.188520 7.401958 3.214859 17 6 0 0.434558 8.117113 2.295725 18 6 0 0.418777 9.513264 2.279226 19 6 0 1.253128 10.205508 3.141752 20 6 0 2.035579 9.495659 4.013529 21 6 0 2.541485 7.843357 6.467351 22 6 0 2.191644 7.121818 7.591972 23 6 0 1.765915 5.502190 9.344341 24 6 0 1.638477 6.848875 9.729038 25 6 0 1.271396 7.318903 11.074005 26 6 0 1.087383 6.426593 12.139294 27 6 0 0.738456 6.892061 13.397512 28 6 0 0.568972 8.267555 13.606982 29 6 0 0.752769 9.169307 12.548665 30 6 0 1.101092 8.693356 11.295412 31 6 0 0.208339 8.751769 14.903162 32 1 0 5.385800 7.880634 0.499099 33 1 0 4.813260 5.058816 3.509613 34 1 0 1.163244 6.319366 3.177542 35 1 0 -0.289932 10.011619 1.617473 36 1 0 2.551220 8.921204 6.593097 37 1 0 1.619549 4.619124 9.951747 38 1 0 1.218681 5.359193 12.000016 39 1 0 0.598162 6.196849 14.217749 40 1 0 0.621504 10.233131 12.713678 41 1 0 1.244442 9.382784 10.471156 42 1 0 4.654404 8.595557 4.973348 43 1 0 4.976545 6.932537 5.526967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088339 0.000000 3 F 5.668703 5.442117 0.000000 4 O 2.793668 4.952185 4.244933 0.000000 5 H 2.801168 4.455805 4.580470 0.967069 0.000000 6 N 6.811416 5.704916 5.639809 4.204149 4.794872 7 N 6.493150 5.423052 3.637175 4.009015 4.664707 8 N 5.283244 5.490791 3.725139 2.861209 3.645717 9 N 2.604126 7.645032 4.748382 4.206355 4.260590 10 N 9.347131 14.624049 11.591828 11.721044 11.640078 11 C 7.244805 5.529141 4.883164 4.602833 5.194127 12 C 5.538210 5.655115 4.998412 3.044361 3.761958 13 C 4.247374 5.835432 2.995904 2.351664 3.204067 14 C 3.329614 4.913577 2.858331 1.408141 1.953822 15 C 4.543340 3.621293 2.365973 2.466314 2.532690 16 C 5.051134 2.348247 3.635361 2.791877 2.493171 17 C 6.337545 1.348654 4.094335 4.179103 3.824811 18 C 7.075583 2.374155 3.628671 5.068317 4.832578 19 C 6.737612 3.628934 2.370869 4.898540 4.858213 20 C 5.561538 4.071542 1.374771 3.771130 3.890454 21 C 2.809649 5.814787 2.875558 2.395535 2.693463 22 C 1.772503 6.664701 4.185793 2.866172 2.986575 23 C 1.683341 8.408517 6.604448 4.429059 4.369618 24 C 2.562534 8.546183 6.069029 4.898914 4.877797 25 C 3.992491 9.772769 7.075516 6.358727 6.313706 26 C 4.677399 10.844705 8.429407 7.301157 7.222662 27 C 6.056668 12.022046 9.446076 8.642534 8.556410 28 C 6.763768 12.233577 9.302731 9.136622 9.067794 29 C 6.318062 11.301089 8.099776 8.410626 8.370135 30 C 5.010537 10.044315 6.896105 7.027388 7.002951 31 C 8.187780 13.542838 10.547911 10.561476 10.485221 32 H 8.292515 5.824137 5.459474 5.620212 6.150612 33 H 4.971057 6.043254 5.590871 2.744239 3.456960 34 H 4.758263 2.556754 4.535626 2.447695 1.986677 35 H 8.069269 2.589365 4.541898 6.110764 5.812236 36 H 3.758869 6.099484 2.204168 3.376442 3.655253 37 H 2.416029 9.179622 7.672420 5.200702 5.096875 38 H 4.386843 10.877436 8.813479 7.142575 7.049920 39 H 6.740792 12.875176 10.471428 9.423185 9.320739 40 H 7.154148 11.660721 8.233970 9.044427 9.016581 41 H 4.968122 9.379151 5.957623 6.602642 6.610155 42 H 4.912586 6.233862 2.330840 3.303514 4.067923 43 H 3.882264 6.730122 3.886244 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008254 6.936253 6.025502 0.000000 10 N 15.555733 14.364418 13.522746 7.604179 0.000000 11 C 1.359379 1.320893 2.082218 8.014550 15.525220 12 C 1.320995 2.207852 1.346929 6.788266 14.302722 13 C 3.595903 2.433339 1.441873 4.663513 12.100484 14 C 4.352419 3.394932 2.484011 3.781470 11.377376 15 C 4.510343 3.316505 2.958773 4.654568 12.075041 16 C 4.499640 3.864058 3.573975 5.583760 12.923873 17 C 5.218666 4.490843 4.566172 6.621041 13.709844 18 C 5.917938 4.712114 5.055647 6.865603 13.692023 19 C 5.901173 4.252333 4.626224 6.160195 12.928477 20 C 5.221894 3.514917 3.597794 5.056097 12.135377 21 C 5.776440 4.608962 3.770539 2.379186 9.932266 22 C 6.738639 5.839265 4.842333 1.342755 8.902518 23 C 8.441853 7.958116 6.792570 2.305603 7.773696 24 C 8.859990 8.015762 6.988519 1.337404 6.858202 25 C 10.282716 9.326131 8.353192 2.437234 5.387200 26 C 11.269249 10.485798 9.432594 3.716298 4.831590 27 C 12.589943 11.710403 10.701859 4.858515 3.508415 28 C 13.006026 11.901099 11.008388 5.060243 2.592687 29 C 12.168599 10.899052 10.105424 4.217048 3.509944 30 C 10.799808 9.576729 8.754435 2.832158 4.831429 31 C 14.410335 13.253581 12.391113 6.458492 1.162790 32 H 2.152121 2.100027 3.124714 8.966985 16.446281 33 H 2.151416 3.234425 2.133893 6.573039 13.987018 34 H 4.316033 4.223688 3.700150 5.788160 13.147734 35 H 6.750840 5.610072 6.065019 7.792626 14.367138 36 H 6.286649 4.767129 4.184322 2.555289 9.730592 37 H 9.153817 8.852159 7.634813 3.342288 7.711070 38 H 11.109299 10.540489 9.402627 4.075713 5.629975 39 H 13.381472 12.611286 11.554975 5.821335 3.491205 40 H 12.672884 11.249738 10.561518 4.855658 3.492996 41 H 10.215267 8.837895 8.121318 2.471393 5.649684 42 H 4.206828 2.499406 2.052540 4.768943 11.975301 43 H 3.976755 3.231226 2.076993 4.543478 11.802796 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518968 0.000000 14 C 4.329774 3.270152 1.550407 0.000000 15 C 4.198981 3.791068 2.563595 1.563989 0.000000 16 C 4.365884 3.996337 3.598182 2.565739 1.398679 17 C 4.873919 5.004244 4.741158 3.836112 2.398280 18 C 5.270595 5.757741 5.121290 4.365740 2.801766 19 C 5.105572 5.599201 4.452156 3.868582 2.433042 20 C 4.557692 4.674443 3.170648 2.590839 1.396216 21 C 5.681472 4.645857 2.492375 1.478990 2.432158 22 C 6.833295 5.512348 3.559495 2.568578 3.622740 23 C 8.808042 7.152523 5.610294 4.727247 5.849962 24 C 9.018862 7.590077 5.664533 4.791294 5.769096 25 C 10.383956 9.015179 6.985212 6.162139 7.046367 26 C 11.484782 9.975301 8.100334 7.294054 8.253664 27 C 12.753102 11.299520 9.337659 8.555291 9.451385 28 C 13.025710 11.746410 9.601168 8.841508 9.606318 29 C 12.072803 10.950283 8.687201 7.940261 8.597410 30 C 10.729074 9.580846 7.345821 6.566472 7.266071 31 C 14.400173 13.154491 10.974232 10.236584 10.960834 32 H 1.081825 3.133764 4.456680 5.287715 4.952578 33 H 3.149705 1.080257 2.848676 3.379759 4.186193 34 H 4.510041 3.769659 3.836559 2.794795 2.180941 35 H 6.059829 6.716127 6.196506 5.451136 3.887483 36 H 5.965111 5.257680 2.898671 2.195615 2.671411 37 H 9.629063 7.865017 6.519963 5.672735 6.812808 38 H 11.451678 9.805080 8.141211 7.339031 8.390522 39 H 13.615647 12.079052 10.215529 9.441062 10.381695 40 H 12.469130 11.495935 9.143199 8.436073 8.970699 41 H 10.032738 9.047216 6.716874 5.958803 6.533039 42 H 3.746847 3.333262 1.087787 2.178506 2.831403 43 H 4.105020 2.764667 1.092607 2.154869 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434240 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550218 4.681511 4.983459 4.277759 3.001213 22 C 4.499317 5.668174 6.089937 5.494944 4.297060 23 C 6.443063 7.635007 8.235250 7.801042 6.666188 24 C 6.553083 7.636229 8.005394 7.403230 6.311117 25 C 7.860022 8.854131 9.104411 8.441176 7.427823 26 C 8.978147 10.008991 10.353526 9.760298 8.737637 27 C 10.205341 11.173307 11.427562 10.790015 9.824479 28 C 10.446498 11.313056 11.397034 10.665119 9.782306 29 C 9.509644 10.311699 10.280623 9.477029 8.637166 30 C 8.183563 9.042715 9.079064 8.294088 7.385308 31 C 11.806743 12.625428 12.648633 11.896878 11.066901 32 H 5.022115 5.272436 5.523193 5.428410 5.116982 33 H 4.326192 5.477201 6.377103 6.268835 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398335 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946841 4.857389 4.848436 3.904646 2.692592 37 H 7.301755 8.500283 9.179436 8.815781 7.695200 38 H 9.019578 10.119004 10.601411 10.097366 9.031149 39 H 11.084422 12.076790 12.391897 11.797290 10.820094 40 H 9.927971 10.632320 10.461218 9.592783 8.845115 41 H 7.522011 8.312371 8.234468 7.375440 6.506888 42 H 4.065626 5.020525 5.103040 4.185136 2.930815 43 H 4.462660 5.698578 6.162890 5.501401 4.184419 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224307 1.406339 0.000000 25 C 4.807228 3.606973 2.556704 1.471262 0.000000 26 C 6.024332 4.730843 3.021041 2.508259 1.401756 27 C 7.223781 5.989060 4.406315 3.777513 2.421756 28 C 7.419237 6.334519 5.220155 4.265553 2.794514 29 C 6.476112 5.552601 4.974123 3.757550 2.422311 30 C 5.109541 4.168274 3.798974 2.478795 1.402549 31 C 8.799528 7.748790 6.624673 5.695425 4.224410 32 H 6.611471 7.815835 9.848801 10.014925 11.361008 33 H 4.654336 5.272049 6.597495 7.208661 8.652908 34 H 3.878780 4.603121 6.249832 6.590017 7.960207 35 H 6.019933 7.085464 9.179649 8.917354 9.955625 36 H 1.085201 2.089219 4.458217 3.868045 4.927865 37 H 4.835976 3.487021 1.081745 2.240926 2.944399 38 H 6.207356 4.846067 2.715239 2.748222 2.168119 39 H 8.158197 6.877186 5.059279 4.653593 3.405199 40 H 6.958013 6.194956 5.919790 4.625528 3.406407 41 H 4.481363 3.781384 4.074390 2.669588 2.150292 42 H 2.694861 3.885136 6.084231 5.896041 7.091728 43 H 2.764675 3.472138 5.189063 5.367223 6.681844 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430349 1.402489 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493389 13.745696 13.970259 12.973731 11.643866 33 H 9.498651 10.850593 11.413450 10.727916 9.359954 34 H 8.962714 10.244814 10.626467 9.803499 8.458103 35 H 11.200809 12.229413 12.146102 11.013068 9.865864 36 H 6.255094 7.328274 7.317865 6.226136 4.926110 37 H 2.887128 4.220884 5.270247 5.310316 4.321296 38 H 1.084427 2.129154 3.385710 3.877507 3.409830 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412339 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293300 9.444738 9.557090 8.540337 7.252867 43 H 7.687940 8.939156 9.300301 8.493977 7.169001 31 32 33 34 35 31 C 0.000000 32 H 15.331081 0.000000 33 H 12.831842 4.165772 0.000000 34 H 12.013267 5.238473 3.875805 0.000000 35 H 13.354589 6.164884 7.358873 4.263599 0.000000 36 H 8.635681 6.801062 5.435323 4.512433 5.832494 37 H 6.602029 10.685255 7.203764 6.999206 10.108672 38 H 4.578059 12.489742 9.224867 8.874742 11.476854 39 H 2.673830 14.627303 11.564011 11.055338 13.195005 40 H 2.675627 13.320237 11.360421 10.322254 11.135778 41 H 4.595037 10.901800 8.938470 7.911253 9.007633 42 H 10.880860 4.589658 3.830965 4.538079 6.141139 43 H 10.675131 5.132820 2.758118 4.520734 7.245734 36 37 38 39 40 36 H 0.000000 37 H 5.536826 0.000000 38 H 6.610474 2.214453 0.000000 39 H 8.328978 4.661676 2.450521 0.000000 40 H 6.550303 6.335727 4.961977 4.307476 0.000000 41 H 4.118261 4.806553 4.304342 4.960324 2.477912 42 H 2.674512 7.057395 8.464769 10.376216 8.880239 43 H 3.312646 6.016642 7.648354 9.759158 9.028240 41 42 43 41 H 0.000000 42 H 6.517167 0.000000 43 H 6.661629 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149011 0.0583595 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5993013496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000066 0.000039 -0.000019 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2803 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1954 1848. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000468 -0.000000038 0.000000118 2 9 -0.000001313 0.000000823 0.000000524 3 9 0.000000061 -0.000000237 -0.000000175 4 8 -0.000000613 -0.000000287 -0.000000296 5 1 -0.000001072 0.000000230 0.000000061 6 7 -0.000001377 -0.000000600 -0.000000899 7 7 -0.000001150 -0.000000552 -0.000000830 8 7 -0.000000530 -0.000000643 -0.000000670 9 7 0.000000548 -0.000000082 -0.000000001 10 7 0.000002674 0.000000190 0.000000565 11 6 -0.000001402 -0.000000385 -0.000000657 12 6 -0.000001797 -0.000000444 -0.000000674 13 6 -0.000000713 -0.000000579 -0.000000372 14 6 -0.000000812 0.000000501 -0.000000409 15 6 -0.000000243 -0.000000538 0.000000525 16 6 -0.000000879 0.000000596 0.000000168 17 6 -0.000001102 0.000000857 0.000000399 18 6 -0.000000609 0.000000269 0.000000430 19 6 -0.000000339 0.000000536 0.000000340 20 6 -0.000000122 0.000000425 0.000000197 21 6 -0.000000053 -0.000000220 -0.000000289 22 6 0.000000017 0.000000079 0.000000174 23 6 0.000000220 0.000000030 -0.000000311 24 6 0.000000301 0.000000036 0.000000454 25 6 0.000000984 0.000000146 0.000000055 26 6 0.000000983 0.000000113 0.000000030 27 6 0.000001335 0.000000331 0.000000380 28 6 0.000001873 0.000000013 0.000000300 29 6 0.000001758 0.000000114 0.000000570 30 6 0.000001402 -0.000000123 0.000000190 31 6 0.000002136 0.000000247 0.000000668 32 1 -0.000001452 -0.000000590 -0.000000828 33 1 -0.000001474 -0.000000542 -0.000000684 34 1 -0.000001299 0.000000340 0.000000196 35 1 -0.000000761 0.000000821 0.000000684 36 1 0.000000245 -0.000000033 0.000000024 37 1 0.000000021 0.000000001 0.000000018 38 1 0.000000707 -0.000000005 0.000000152 39 1 0.000001437 0.000000098 0.000000345 40 1 0.000002111 0.000000161 0.000000499 41 1 0.000001351 0.000000128 0.000000280 42 1 -0.000000148 -0.000000501 -0.000000588 43 1 -0.000000434 -0.000000684 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000086 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= 4.41D-11 DEPred=-2.67D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -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 --- 0.00041 0.00332 0.00514 0.00615 0.00785 Eigenvalues --- 0.01121 0.01494 0.01528 0.01698 0.01763 Eigenvalues --- 0.01802 0.01837 0.01997 0.02036 0.02066 Eigenvalues --- 0.02084 0.02126 0.02132 0.02151 0.02173 Eigenvalues --- 0.02185 0.02194 0.02202 0.02220 0.02327 Eigenvalues --- 0.02376 0.02417 0.02434 0.02491 0.02502 Eigenvalues --- 0.02619 0.04074 0.04719 0.04974 0.05446 Eigenvalues --- 0.05594 0.06293 0.06662 0.07122 0.07332 Eigenvalues --- 0.07556 0.08459 0.09337 0.11493 0.12765 Eigenvalues --- 0.14891 0.15660 0.15803 0.15905 0.15971 Eigenvalues --- 0.15997 0.16004 0.16009 0.16046 0.16102 Eigenvalues --- 0.16214 0.16384 0.18646 0.20809 0.22037 Eigenvalues --- 0.22729 0.22943 0.23063 0.23605 0.23792 Eigenvalues --- 0.23927 0.24208 0.24309 0.24758 0.24995 Eigenvalues --- 0.25161 0.25369 0.25626 0.25896 0.26340 Eigenvalues --- 0.27491 0.28296 0.31770 0.33236 0.34328 Eigenvalues --- 0.34390 0.34711 0.34998 0.35246 0.35324 Eigenvalues --- 0.35359 0.35392 0.35451 0.35587 0.35835 Eigenvalues --- 0.35874 0.36056 0.36253 0.36631 0.39779 Eigenvalues --- 0.40439 0.40637 0.41181 0.41861 0.42402 Eigenvalues --- 0.42985 0.43720 0.44810 0.45588 0.45771 Eigenvalues --- 0.46415 0.46584 0.46873 0.47155 0.48704 Eigenvalues --- 0.49599 0.50745 0.51481 0.51790 0.52183 Eigenvalues --- 0.53710 0.54031 0.54288 0.56136 0.57134 Eigenvalues --- 0.59748 0.65571 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.16457407D-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: 0.43313 0.56687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92984 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63870 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88463 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 -0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 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A60 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 -0.00676 0.00000 -0.00000 0.00000 0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13665 0.00000 0.00000 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-0.00000 -3.12979 D41 2.00238 -0.00000 -0.00001 0.00000 -0.00000 2.00237 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18294 -0.00000 -0.00001 0.00001 -0.00000 -2.18294 D44 1.01261 -0.00000 -0.00000 0.00000 -0.00000 1.01261 D45 0.11153 -0.00000 0.00001 -0.00001 -0.00000 0.11153 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93253 0.00000 0.00001 -0.00001 -0.00000 -1.93253 D48 1.21312 -0.00000 0.00000 -0.00001 -0.00000 1.21312 D49 2.25160 0.00000 0.00001 -0.00001 -0.00000 2.25159 D50 -0.88594 -0.00000 0.00000 -0.00001 -0.00000 -0.88595 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05303 D56 -3.12633 -0.00000 -0.00000 0.00000 0.00000 -3.12632 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05273 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08332 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00768 D67 -0.03633 0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 -0.00000 -0.00001 0.00000 -0.00000 0.07766 D72 -3.12265 -0.00000 -0.00001 0.00001 0.00000 -3.12265 D73 -3.06792 -0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 -0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D77 -3.13064 -0.00000 -0.00001 -0.00000 -0.00001 -3.13065 D78 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08463 -0.00000 -0.00005 -0.00000 -0.00005 -3.08469 D80 0.05728 -0.00000 -0.00005 -0.00000 -0.00005 0.05722 D81 0.06748 -0.00000 -0.00006 -0.00000 -0.00006 0.06743 D82 -3.07379 -0.00000 -0.00006 -0.00000 -0.00006 -3.07385 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00760 -0.00000 -0.00001 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13431 0.00000 -0.00001 -0.00000 -0.00001 -3.13432 D87 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 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 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 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 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.282709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190613 5.354105 7.722199 2 9 0 -0.344662 7.429146 1.436413 3 9 0 2.935341 10.161321 4.811829 4 8 0 2.705983 5.928587 5.037249 5 1 0 1.759638 5.737548 4.981073 6 7 0 5.192500 6.072620 1.650309 7 7 0 4.919213 8.139580 2.530196 8 7 0 4.746498 7.191458 3.479054 9 7 0 1.871275 7.726627 8.747201 10 7 0 -0.085174 9.145830 15.957034 11 6 0 5.184431 7.418024 1.456057 12 6 0 4.908880 5.969435 2.936366 13 6 0 4.399308 7.547545 4.832442 14 6 0 2.894583 7.320990 5.129492 15 6 0 2.003252 8.103131 4.109766 16 6 0 1.188522 7.401945 3.214860 17 6 0 0.434552 8.117093 2.295728 18 6 0 0.418755 9.513244 2.279234 19 6 0 1.253101 10.205495 3.141758 20 6 0 2.035563 9.495652 4.013531 21 6 0 2.541486 7.843357 6.467350 22 6 0 2.191650 7.121817 7.591972 23 6 0 1.765927 5.502188 9.344342 24 6 0 1.638480 6.848872 9.729038 25 6 0 1.271396 7.318902 11.074004 26 6 0 1.087322 6.426589 12.139280 27 6 0 0.738395 6.892059 13.397497 28 6 0 0.568972 8.267558 13.606979 29 6 0 0.752830 9.169314 12.548676 30 6 0 1.101152 8.693360 11.295424 31 6 0 0.208339 8.751774 14.903159 32 1 0 5.385794 7.880649 0.499095 33 1 0 4.813280 5.058830 3.509614 34 1 0 1.163255 6.319352 3.177543 35 1 0 -0.289963 10.011593 1.617485 36 1 0 2.551214 8.921204 6.593096 37 1 0 1.619569 4.619120 9.951749 38 1 0 1.218568 5.359184 11.999992 39 1 0 0.598052 6.196844 14.217723 40 1 0 0.621613 10.233142 12.713699 41 1 0 1.244549 9.382791 10.471178 42 1 0 4.654400 8.595570 4.973346 43 1 0 4.976551 6.932552 5.526966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088336 0.000000 3 F 5.668703 5.442116 0.000000 4 O 2.793669 4.952185 4.244933 0.000000 5 H 2.801167 4.455804 4.580468 0.967069 0.000000 6 N 6.811419 5.704917 5.639809 4.204149 4.794873 7 N 6.493152 5.423049 3.637174 4.009014 4.664705 8 N 5.283246 5.490791 3.725139 2.861209 3.645717 9 N 2.604125 7.645030 4.748381 4.206356 4.260589 10 N 9.347133 14.624047 11.591822 11.721046 11.640079 11 C 7.244807 5.529139 4.883164 4.602832 5.194126 12 C 5.538213 5.655115 4.998412 3.044361 3.761958 13 C 4.247376 5.835432 2.995905 2.351663 3.204066 14 C 3.329615 4.913577 2.858330 1.408142 1.953821 15 C 4.543338 3.621294 2.365973 2.466313 2.532688 16 C 5.051132 2.348247 3.635360 2.791877 2.493171 17 C 6.337542 1.348654 4.094335 4.179103 3.824809 18 C 7.075577 2.374155 3.628671 5.068316 4.832575 19 C 6.737607 3.628934 2.370869 4.898540 4.858210 20 C 5.561535 4.071541 1.374771 3.771129 3.890452 21 C 2.809649 5.814787 2.875557 2.395536 2.693462 22 C 1.772502 6.664700 4.185792 2.866173 2.986575 23 C 1.683341 8.408513 6.604447 4.429060 4.369617 24 C 2.562535 8.546180 6.069028 4.898915 4.877796 25 C 3.992491 9.772765 7.075513 6.358728 6.313705 26 C 4.677401 10.844678 8.429408 7.301158 7.222652 27 C 6.056670 12.022021 9.446075 8.642536 8.556402 28 C 6.763769 12.233574 9.302726 9.136623 9.067795 29 C 6.318063 11.301108 8.099767 8.410627 8.370143 30 C 5.010537 10.044337 6.896097 7.027389 7.002960 31 C 8.187781 13.542836 10.547905 10.561477 10.485222 32 H 8.292516 5.824135 5.459474 5.620211 6.150611 33 H 4.971060 6.043254 5.590871 2.744239 3.456961 34 H 4.758263 2.556753 4.535626 2.447696 1.986678 35 H 8.069262 2.589365 4.541898 6.110763 5.812233 36 H 3.758869 6.099484 2.204168 3.376443 3.655253 37 H 2.416027 9.179618 7.672419 5.200702 5.096873 38 H 4.386845 10.877390 8.813485 7.142577 7.049903 39 H 6.740794 12.875137 10.471430 9.423186 9.320727 40 H 7.154148 11.660757 8.233957 9.044428 9.016594 41 H 4.968122 9.379195 5.957611 6.602644 6.610172 42 H 4.912589 6.233864 2.330842 3.303515 4.067923 43 H 3.882267 6.730121 3.886246 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008255 6.936253 6.025503 0.000000 10 N 15.555733 14.364415 13.522744 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014550 15.525218 12 C 1.320996 2.207852 1.346929 6.788267 14.302722 13 C 3.595904 2.433340 1.441873 4.663514 12.100481 14 C 4.352420 3.394931 2.484011 3.781471 11.377375 15 C 4.510344 3.316504 2.958774 4.654565 12.075037 16 C 4.499640 3.864056 3.573975 5.583759 12.923871 17 C 5.218669 4.490843 4.566174 6.621037 13.709839 18 C 5.917946 4.712119 5.055652 6.865596 13.692011 19 C 5.901181 4.252339 4.626230 6.160187 12.928463 20 C 5.221898 3.514918 3.597797 5.056092 12.135369 21 C 5.776441 4.608961 3.770539 2.379186 9.932264 22 C 6.738640 5.839266 4.842334 1.342754 8.902517 23 C 8.441856 7.958118 6.792573 2.305603 7.773699 24 C 8.859993 8.015763 6.988522 1.337405 6.858202 25 C 10.282718 9.326132 8.353193 2.437233 5.387201 26 C 11.269262 10.485810 9.432609 3.716299 4.831590 27 C 12.589954 11.710413 10.701871 4.858516 3.508415 28 C 13.006026 11.901097 11.008388 5.060242 2.592687 29 C 12.168589 10.899038 10.105411 4.217046 3.509944 30 C 10.799798 9.576715 8.754421 2.832155 4.831430 31 C 14.410335 13.253578 12.391112 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966985 16.446278 33 H 2.151416 3.234425 2.133893 6.573040 13.987019 34 H 4.316032 4.223685 3.700150 5.788161 13.147736 35 H 6.750850 5.610079 6.065026 7.792616 14.367121 36 H 6.286649 4.767128 4.184322 2.555288 9.730588 37 H 9.153819 8.852160 7.634814 3.342288 7.711076 38 H 11.109323 10.540513 9.402654 4.075716 5.629975 39 H 13.381490 12.611303 11.554994 5.821336 3.491206 40 H 12.672866 11.249716 10.561496 4.855654 3.492996 41 H 10.215247 8.837869 8.121293 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768944 11.975297 43 H 3.976755 3.231228 2.076993 4.543480 11.802796 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329774 3.270152 1.550407 0.000000 15 C 4.198981 3.791069 2.563595 1.563988 0.000000 16 C 4.365883 3.996337 3.598182 2.565739 1.398679 17 C 4.873921 5.004245 4.741159 3.836112 2.398280 18 C 5.270601 5.757745 5.121293 4.365739 2.801767 19 C 5.105579 5.599206 4.452159 3.868581 2.433043 20 C 4.557695 4.674446 3.170650 2.590838 1.396216 21 C 5.681472 4.645857 2.492375 1.478990 2.432156 22 C 6.833296 5.512349 3.559495 2.568578 3.622738 23 C 8.808044 7.152526 5.610296 4.727247 5.849959 24 C 9.018864 7.590080 5.664536 4.791296 5.769094 25 C 10.383957 9.015181 6.985213 6.162139 7.046363 26 C 11.484794 9.975315 8.100350 7.294057 8.253654 27 C 12.753112 11.299533 9.337672 8.555293 9.451376 28 C 13.025709 11.746411 9.601167 8.841508 9.606314 29 C 12.072791 10.950272 8.687186 7.940258 8.597412 30 C 10.729062 9.580835 7.345805 6.566469 7.266074 31 C 14.400171 13.154491 10.974231 10.236583 10.960830 32 H 1.081825 3.133764 4.456681 5.287715 4.952578 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510039 3.769657 3.836559 2.794795 2.180941 35 H 6.059839 6.716134 6.196510 5.451135 3.887483 36 H 5.965111 5.257680 2.898671 2.195615 2.671411 37 H 9.629064 7.865018 6.519964 5.672735 6.812805 38 H 11.451701 9.805107 8.141241 7.339038 8.390509 39 H 13.615663 12.079072 10.215550 9.441065 10.381682 40 H 12.469110 11.495916 9.143174 8.436067 8.970705 41 H 10.032716 9.047194 6.716843 5.958796 6.533049 42 H 3.746848 3.333261 1.087788 2.178507 2.831405 43 H 4.105020 2.764666 1.092607 2.154869 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550218 4.681510 4.983456 4.277756 3.001211 22 C 4.499316 5.668171 6.089932 5.494938 4.297057 23 C 6.443060 7.635001 8.235241 7.801034 6.666184 24 C 6.553081 7.636224 8.005385 7.403221 6.311112 25 C 7.860019 8.854125 9.104401 8.441165 7.427817 26 C 8.978130 10.008967 10.353498 9.760277 8.737625 27 C 10.205327 11.173285 11.427535 10.789993 9.824467 28 C 10.446496 11.313050 11.397023 10.665106 9.782298 29 C 9.509655 10.311712 10.280629 9.477027 8.637164 30 C 8.183575 9.042729 9.079073 8.294088 7.385307 31 C 11.806741 12.625423 12.648621 11.896865 11.066892 32 H 5.022114 5.272438 5.523200 5.428418 5.116986 33 H 4.326192 5.477203 6.377107 6.268840 5.258806 34 H 1.083531 2.130840 3.400321 3.887346 3.398335 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946841 4.857389 4.848433 3.904643 2.692591 37 H 7.301752 8.500278 9.179428 8.815773 7.695196 38 H 9.019552 10.118966 10.601370 10.097337 9.031135 39 H 11.084400 12.076757 12.391860 11.797261 10.820079 40 H 9.927991 10.632345 10.461237 9.592789 8.845116 41 H 7.522037 8.312405 8.234496 7.375454 6.506893 42 H 4.065627 5.020528 5.103044 4.185141 2.930819 43 H 4.462659 5.698578 6.162892 5.501404 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807228 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223783 5.989061 4.406317 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798976 2.478794 1.402549 31 C 8.799527 7.748789 6.624676 5.695426 4.224411 32 H 6.611471 7.815836 9.848802 10.014927 11.361009 33 H 4.654336 5.272050 6.597498 7.208665 8.652911 34 H 3.878781 4.603122 6.249831 6.590017 7.960207 35 H 6.019929 7.085457 9.179637 8.917342 9.955610 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944402 38 H 6.207362 4.846071 2.715240 2.748223 2.168119 39 H 8.158200 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194953 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074392 2.669588 2.150292 42 H 2.694862 3.885137 6.084233 5.896044 7.091729 43 H 2.764676 3.472139 5.189067 5.367228 6.681847 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745705 13.970258 12.973720 11.643855 33 H 9.498667 10.850606 11.413452 10.727906 9.359944 34 H 8.962700 10.244802 10.626468 9.803513 8.458118 35 H 11.200774 12.229378 12.146086 11.013073 9.865872 36 H 6.255096 7.328275 7.317862 6.226128 4.926102 37 H 2.887130 4.220888 5.270253 5.310322 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444753 9.557088 8.540319 7.252847 43 H 7.687965 8.939176 9.300302 8.493959 7.168980 31 32 33 34 35 31 C 0.000000 32 H 15.331078 0.000000 33 H 12.831844 4.165772 0.000000 34 H 12.013269 5.238470 3.875806 0.000000 35 H 13.354572 6.164895 7.358879 4.263598 0.000000 36 H 8.635677 6.801062 5.435323 4.512435 5.832490 37 H 6.602035 10.685255 7.203766 6.999206 10.108661 38 H 4.578058 12.489763 9.224895 8.874716 11.476804 39 H 2.673830 14.627318 11.564032 11.055318 13.194957 40 H 2.675627 13.320218 11.360404 10.322277 11.135799 41 H 4.595037 10.901779 8.938449 7.911282 9.007664 42 H 10.880857 4.589659 3.830964 4.538080 6.141144 43 H 10.675131 5.132821 2.758116 4.520734 7.245737 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214451 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550292 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674513 7.057396 8.464803 10.376240 8.880207 43 H 3.312647 6.016644 7.648398 9.759190 9.028207 41 42 43 41 H 0.000000 42 H 6.517128 0.000000 43 H 6.661588 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149008 0.0583595 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5993821404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000041 -0.000000076 2 9 -0.000001373 0.000000823 0.000000585 3 9 0.000000082 -0.000000125 -0.000000093 4 8 -0.000000869 -0.000000100 -0.000000220 5 1 -0.000000912 0.000000183 0.000000034 6 7 -0.000001643 -0.000000574 -0.000000769 7 7 -0.000000946 -0.000000521 -0.000000642 8 7 -0.000000900 -0.000000496 -0.000000627 9 7 0.000000463 -0.000000016 0.000000184 10 7 0.000002616 0.000000220 0.000000636 11 6 -0.000001361 -0.000000544 -0.000000747 12 6 -0.000001428 -0.000000550 -0.000000753 13 6 -0.000000444 -0.000000475 -0.000000593 14 6 -0.000000605 -0.000000094 -0.000000166 15 6 -0.000000601 0.000000183 -0.000000006 16 6 -0.000000944 0.000000392 0.000000241 17 6 -0.000000990 0.000000605 0.000000467 18 6 -0.000000676 0.000000590 0.000000455 19 6 -0.000000211 0.000000382 0.000000371 20 6 -0.000000198 0.000000140 0.000000144 21 6 -0.000000057 -0.000000072 -0.000000011 22 6 0.000000068 -0.000000045 -0.000000137 23 6 0.000000050 0.000000004 0.000000035 24 6 0.000000516 0.000000082 0.000000023 25 6 0.000000942 0.000000028 0.000000223 26 6 0.000000980 0.000000069 0.000000210 27 6 0.000001410 0.000000098 0.000000319 28 6 0.000001806 0.000000160 0.000000434 29 6 0.000001774 0.000000139 0.000000398 30 6 0.000001330 0.000000115 0.000000315 31 6 0.000002238 0.000000167 0.000000477 32 1 -0.000001485 -0.000000555 -0.000000775 33 1 -0.000001451 -0.000000525 -0.000000745 34 1 -0.000001214 0.000000397 0.000000200 35 1 -0.000000672 0.000000824 0.000000669 36 1 0.000000263 -0.000000096 -0.000000047 37 1 0.000000028 0.000000020 0.000000022 38 1 0.000000695 0.000000048 0.000000149 39 1 0.000001444 0.000000113 0.000000328 40 1 0.000002085 0.000000155 0.000000477 41 1 0.000001322 0.000000089 0.000000294 42 1 -0.000000240 -0.000000555 -0.000000574 43 1 -0.000000525 -0.000000643 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= -1.91D-11 DEPred=-2.28D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -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 --- 0.00043 0.00308 0.00515 0.00633 0.00796 Eigenvalues --- 0.01138 0.01503 0.01550 0.01691 0.01794 Eigenvalues --- 0.01828 0.01837 0.01988 0.02029 0.02066 Eigenvalues --- 0.02082 0.02127 0.02133 0.02155 0.02173 Eigenvalues --- 0.02183 0.02191 0.02202 0.02223 0.02308 Eigenvalues --- 0.02374 0.02404 0.02428 0.02491 0.02503 Eigenvalues --- 0.02573 0.04088 0.04746 0.04963 0.05448 Eigenvalues --- 0.05667 0.06312 0.06661 0.07097 0.07348 Eigenvalues --- 0.07559 0.08459 0.09354 0.11362 0.12741 Eigenvalues --- 0.14758 0.15719 0.15829 0.15916 0.15969 Eigenvalues --- 0.16002 0.16006 0.16014 0.16047 0.16105 Eigenvalues --- 0.16237 0.16427 0.18682 0.21097 0.22033 Eigenvalues --- 0.22739 0.22878 0.23069 0.23654 0.23799 Eigenvalues --- 0.23942 0.24218 0.24315 0.24789 0.25024 Eigenvalues --- 0.25176 0.25375 0.25632 0.25892 0.26304 Eigenvalues --- 0.27493 0.28299 0.31823 0.33234 0.34365 Eigenvalues --- 0.34394 0.34745 0.34998 0.35250 0.35326 Eigenvalues --- 0.35359 0.35399 0.35452 0.35592 0.35832 Eigenvalues --- 0.35877 0.36061 0.36427 0.36683 0.39818 Eigenvalues --- 0.40663 0.40802 0.41275 0.41856 0.42397 Eigenvalues --- 0.43070 0.43693 0.44915 0.45600 0.45779 Eigenvalues --- 0.46543 0.46593 0.46880 0.47147 0.48811 Eigenvalues --- 0.49614 0.50598 0.51575 0.51909 0.52188 Eigenvalues --- 0.53736 0.54067 0.54292 0.56155 0.57162 Eigenvalues --- 0.59787 0.65643 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.29593214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74944 0.25056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72475 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92984 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00001 0.00001 1.85158 A27 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 -0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 -0.00000 0.00000 0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 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-2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00001 -3.07972 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 -0.00000 -0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 -0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 -0.00000 -0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00001 -0.00001 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 0.00000 0.00000 -0.00001 -0.00001 -1.08528 D43 -2.18294 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01261 -0.00000 0.00000 -0.00001 -0.00001 1.01260 D45 0.11153 0.00000 0.00000 0.00002 0.00002 0.11155 D46 -3.02601 -0.00000 0.00000 0.00001 0.00001 -3.02600 D47 -1.93253 0.00000 0.00000 0.00002 0.00002 -1.93251 D48 1.21312 -0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25159 0.00000 0.00000 0.00002 0.00002 2.25162 D50 -0.88595 0.00000 0.00000 0.00001 0.00001 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 -0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05303 -0.00000 -0.00000 -0.00000 -0.00001 0.05302 D56 -3.12632 -0.00000 -0.00000 -0.00001 -0.00001 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 0.00000 0.05272 D62 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00768 -0.00000 -0.00000 -0.00001 -0.00001 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00001 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12265 -0.00000 -0.00000 -0.00002 -0.00002 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 -0.00000 -0.00000 -0.00001 -0.00001 0.01494 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13523 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-0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.134297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190586 5.354110 7.722195 2 9 0 -0.344609 7.429148 1.436333 3 9 0 2.935300 10.161330 4.811836 4 8 0 2.705946 5.928595 5.037245 5 1 0 1.759601 5.737556 4.981065 6 7 0 5.192517 6.072611 1.650348 7 7 0 4.919221 8.139575 2.530221 8 7 0 4.746488 7.191457 3.479080 9 7 0 1.871243 7.726630 8.747200 10 7 0 -0.085108 9.145816 15.957064 11 6 0 5.184455 7.418014 1.456090 12 6 0 4.908876 5.969432 2.936400 13 6 0 4.399276 7.547551 4.832460 14 6 0 2.894546 7.320998 5.129489 15 6 0 2.003235 8.103138 4.109745 16 6 0 1.188530 7.401950 3.214819 17 6 0 0.434581 8.117097 2.295668 18 6 0 0.418783 9.513247 2.279171 19 6 0 1.253105 10.205500 3.141719 20 6 0 2.035545 9.495659 4.013513 21 6 0 2.541438 7.843364 6.467345 22 6 0 2.191612 7.121822 7.591968 23 6 0 1.765915 5.502190 9.344342 24 6 0 1.638464 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074011 26 6 0 1.087352 6.426586 12.139291 27 6 0 0.738442 6.892053 13.397514 28 6 0 0.569004 8.267550 13.606997 29 6 0 0.752831 9.169306 12.548689 30 6 0 1.101137 8.693356 11.295431 31 6 0 0.208389 8.751763 14.903183 32 1 0 5.385836 7.880635 0.499130 33 1 0 4.813263 5.058828 3.509649 34 1 0 1.163269 6.319357 3.177501 35 1 0 -0.289915 10.011595 1.617400 36 1 0 2.551158 8.921211 6.593091 37 1 0 1.619568 4.619121 9.951750 38 1 0 1.218613 5.359182 12.000002 39 1 0 0.598124 6.196837 14.217744 40 1 0 0.621602 10.233133 12.713713 41 1 0 1.244510 9.382788 10.471183 42 1 0 4.654366 8.595576 4.973364 43 1 0 4.976509 6.932561 5.526996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088374 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455817 4.580467 0.967069 0.000000 6 N 6.811399 5.704889 5.639828 4.204147 4.794878 7 N 6.493139 5.423025 3.637197 4.009013 4.664711 8 N 5.283228 5.490772 3.725155 2.861208 3.645721 9 N 2.604125 7.645082 4.748376 4.206356 4.260593 10 N 9.347133 14.624155 11.591818 11.721046 11.640091 11 C 7.244793 5.529111 4.883187 4.602831 5.194133 12 C 5.538190 5.655093 4.998427 3.044358 3.761962 13 C 4.247359 5.835422 2.995913 2.351663 3.204068 14 C 3.329614 4.913575 2.858330 1.408142 1.953821 15 C 4.543352 3.621294 2.365973 2.466312 2.532693 16 C 5.051159 2.348247 3.635360 2.791875 2.493182 17 C 6.337574 1.348654 4.094335 4.179101 3.824820 18 C 7.075607 2.374155 3.628671 5.068315 4.832584 19 C 6.737627 3.628934 2.370869 4.898539 4.858215 20 C 5.561546 4.071542 1.374771 3.771129 3.890455 21 C 2.809649 5.814802 2.875553 2.395536 2.693460 22 C 1.772503 6.664736 4.185788 2.866172 2.986577 23 C 1.683341 8.408572 6.604442 4.429059 4.369625 24 C 2.562535 8.546243 6.069023 4.898914 4.877803 25 C 3.992491 9.772842 7.075508 6.358728 6.313713 26 C 4.677400 10.844766 8.429402 7.301157 7.222664 27 C 6.056669 12.022117 9.446069 8.642535 8.556415 28 C 6.763769 12.233670 9.302722 9.136623 9.067805 29 C 6.318063 11.301194 8.099764 8.410628 8.370151 30 C 5.010538 10.044412 6.896094 7.027390 7.002967 31 C 8.187781 13.542938 10.547901 10.561477 10.485234 32 H 8.292504 5.824104 5.459499 5.620210 6.150619 33 H 4.971033 6.043236 5.590882 2.744235 3.456963 34 H 4.758290 2.556755 4.535625 2.447692 1.986693 35 H 8.069298 2.589365 4.541899 6.110762 5.812243 36 H 3.758869 6.099497 2.204162 3.376443 3.655249 37 H 2.416028 9.179682 7.672415 5.200702 5.096883 38 H 4.386844 10.877478 8.813477 7.142575 7.049916 39 H 6.740793 12.875240 10.471423 9.423185 9.320740 40 H 7.154149 11.660841 8.233955 9.044430 9.016601 41 H 4.968123 9.379260 5.957609 6.602645 6.610175 42 H 4.912574 6.233851 2.330851 3.303515 4.067924 43 H 3.882237 6.730113 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008243 6.936247 6.025490 0.000000 10 N 15.555708 14.364398 13.522718 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525200 12 C 1.320996 2.207852 1.346929 6.788251 14.302691 13 C 3.595903 2.433339 1.441873 4.663498 12.100452 14 C 4.352421 3.394933 2.484013 3.781471 11.377375 15 C 4.510343 3.316504 2.958772 4.654586 12.075069 16 C 4.499625 3.864042 3.573962 5.583795 12.923932 17 C 5.218651 4.490826 4.566160 6.621082 13.709926 18 C 5.917934 4.712106 5.055642 6.865642 13.692102 19 C 5.901180 4.252338 4.626228 6.160220 12.928527 20 C 5.221904 3.514926 3.597801 5.056111 12.135401 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738630 5.839260 4.842323 1.342755 8.902518 23 C 8.441833 7.958102 6.792550 2.305603 7.773698 24 C 8.859974 8.015750 6.988502 1.337404 6.858202 25 C 10.282697 9.326118 8.353172 2.437233 5.387200 26 C 11.269233 10.485789 9.432579 3.716299 4.831590 27 C 12.589924 11.710391 10.701841 4.858515 3.508415 28 C 13.006003 11.901081 11.008363 5.060242 2.592687 29 C 12.168574 10.899030 10.105394 4.217046 3.509944 30 C 10.799784 9.576709 8.754406 2.832155 4.831429 31 C 14.410310 13.253562 12.391087 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446265 33 H 2.151416 3.234425 2.133893 6.573020 13.986981 34 H 4.316008 4.223665 3.700131 5.788195 13.147796 35 H 6.750833 5.610062 6.065012 7.792671 14.367236 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153791 8.852141 7.634789 3.342288 7.711074 38 H 11.109287 10.540486 9.402620 4.075715 5.629975 39 H 13.381455 12.611276 11.554960 5.821335 3.491205 40 H 12.672856 11.249712 10.561483 4.855655 3.492996 41 H 10.215242 8.837870 8.121286 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768929 11.975267 43 H 3.976755 3.231227 2.076993 4.543450 11.802744 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791067 2.563593 1.563987 0.000000 16 C 4.365868 3.996323 3.598174 2.565737 1.398679 17 C 4.873902 5.004230 4.741150 3.836111 2.398280 18 C 5.270588 5.757735 5.121287 4.365739 2.801767 19 C 5.105579 5.599204 4.452156 3.868580 2.433042 20 C 4.557703 4.674450 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432164 22 C 6.833290 5.512336 3.559482 2.568578 3.622754 23 C 8.808026 7.152499 5.610274 4.727246 5.849979 24 C 9.018851 7.590056 5.664514 4.791295 5.769116 25 C 10.383942 9.015156 6.985189 6.162139 7.046390 26 C 11.484771 9.975281 8.100319 7.294055 8.253682 27 C 12.753089 11.299498 9.337640 8.555291 9.451406 28 C 13.025692 11.746382 9.601140 8.841507 9.606344 29 C 12.072782 10.950252 8.687165 7.940259 8.597441 30 C 10.729055 9.580817 7.345787 6.566470 7.266101 31 C 14.400154 13.154461 10.974202 10.236583 10.960862 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186191 34 H 4.510016 3.769635 3.836547 2.794792 2.180940 35 H 6.059819 6.716120 6.196502 5.451135 3.887484 36 H 5.965118 5.257682 2.898673 2.195615 2.671417 37 H 9.629043 7.864987 6.519939 5.672734 6.812826 38 H 11.451672 9.805067 8.141206 7.339034 8.390535 39 H 13.615635 12.079032 10.215514 9.441063 10.381713 40 H 12.469106 11.495900 9.143157 8.436069 8.970733 41 H 10.032717 9.047183 6.716832 5.958799 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105020 2.764667 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550230 4.681524 4.983470 4.277766 3.001217 22 C 4.499343 5.668203 6.089963 5.494960 4.297069 23 C 6.443099 7.635050 8.235289 7.801066 6.666201 24 C 6.553122 7.636277 8.005438 7.403258 6.311132 25 C 7.860067 8.854189 9.104466 8.441211 7.427842 26 C 8.978183 10.009038 10.353570 9.760326 8.737651 27 C 10.205384 11.173363 11.427615 10.790048 9.824496 28 C 10.446552 11.313128 11.397104 10.665163 9.782328 29 C 9.509707 10.311783 10.280704 9.477081 8.637193 30 C 8.183622 9.042793 9.079139 8.294137 7.385333 31 C 11.806801 12.625506 12.648708 11.896925 11.066924 32 H 5.022099 5.272418 5.523187 5.428419 5.116995 33 H 4.326180 5.477191 6.377098 6.268837 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946851 4.857400 4.848446 3.904652 2.692596 37 H 7.301793 8.500331 9.179478 8.815807 7.695214 38 H 9.019604 10.119036 10.601440 10.097384 9.031159 39 H 11.084459 12.076839 12.391943 11.797318 10.820108 40 H 9.928042 10.632415 10.461312 9.592843 8.845145 41 H 7.522079 8.312460 8.234555 7.375498 6.506918 42 H 4.065617 5.020517 5.103035 4.185135 2.930817 43 H 4.462653 5.698572 6.162887 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223781 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265554 2.794515 29 C 6.476108 5.552600 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799526 7.748790 6.624676 5.695425 4.224410 32 H 6.611474 7.815832 9.848787 10.014917 11.360998 33 H 4.654331 5.272033 6.597465 7.208635 8.652879 34 H 3.878791 4.603147 6.249870 6.590057 7.960254 35 H 6.019946 7.085494 9.179695 8.917407 9.955690 36 H 1.085201 2.089218 4.458216 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194955 5.919792 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885125 6.084212 5.896022 7.091705 43 H 2.764668 3.472115 5.189027 5.367188 6.681803 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493381 13.745686 13.970246 12.973716 11.643852 33 H 9.498626 10.850564 11.413416 10.727879 9.359919 34 H 8.962753 10.244858 10.626523 9.803562 8.458163 35 H 11.200863 12.229478 12.146188 11.013167 9.865955 36 H 6.255095 7.328273 7.317861 6.226129 4.926103 37 H 2.887129 4.220887 5.270251 5.310321 4.321300 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293287 9.444721 9.557061 8.540298 7.252829 43 H 7.687912 8.939122 9.300253 8.493919 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831806 4.165772 0.000000 34 H 12.013327 5.238448 3.875786 0.000000 35 H 13.354681 6.164874 7.358867 4.263599 0.000000 36 H 8.635677 6.801071 5.435323 4.512442 5.832506 37 H 6.602033 10.685237 7.203728 6.999247 10.108723 38 H 4.578058 12.489738 9.224848 8.874769 11.476891 39 H 2.673830 14.627294 11.563985 11.055377 13.195062 40 H 2.675627 13.320219 11.360381 10.322325 11.135893 41 H 4.595037 10.901784 8.938433 7.911321 9.007737 42 H 10.880828 4.589658 3.830965 4.538068 6.141133 43 H 10.675080 5.132820 2.758118 4.520724 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214450 0.000000 39 H 8.328979 4.661677 2.450520 0.000000 40 H 6.550294 6.335733 4.961976 4.307476 0.000000 41 H 4.118250 4.806557 4.304342 4.960324 2.477911 42 H 2.674516 7.057373 8.464768 10.376204 8.880190 43 H 3.312645 6.016602 7.648340 9.759131 9.028172 41 42 43 41 H 0.000000 42 H 6.517118 0.000000 43 H 6.661562 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149022 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987314034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000026 0.000014 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3196 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000348 -0.000000038 -0.000000135 2 9 -0.000001341 0.000000865 0.000000625 3 9 0.000000151 -0.000000105 -0.000000085 4 8 -0.000000912 -0.000000029 -0.000000136 5 1 -0.000000966 0.000000161 -0.000000000 6 7 -0.000001726 -0.000000540 -0.000000834 7 7 -0.000000867 -0.000000541 -0.000000676 8 7 -0.000001048 -0.000000547 -0.000000646 9 7 0.000000464 0.000000023 -0.000000111 10 7 0.000002597 0.000000209 0.000000588 11 6 -0.000001363 -0.000000515 -0.000000748 12 6 -0.000001254 -0.000000506 -0.000000688 13 6 -0.000000638 -0.000000499 -0.000000517 14 6 -0.000000350 -0.000000086 -0.000000169 15 6 -0.000000519 0.000000079 0.000000179 16 6 -0.000000978 0.000000393 0.000000199 17 6 -0.000001021 0.000000564 0.000000393 18 6 -0.000000576 0.000000653 0.000000545 19 6 -0.000000312 0.000000342 0.000000307 20 6 -0.000000251 0.000000214 0.000000032 21 6 -0.000000037 -0.000000129 -0.000000206 22 6 0.000000043 0.000000004 0.000000141 23 6 0.000000112 0.000000008 -0.000000015 24 6 0.000000525 -0.000000026 0.000000216 25 6 0.000000950 0.000000116 0.000000195 26 6 0.000000982 0.000000064 0.000000211 27 6 0.000001410 0.000000151 0.000000350 28 6 0.000001807 0.000000119 0.000000404 29 6 0.000001778 0.000000122 0.000000426 30 6 0.000001369 0.000000071 0.000000289 31 6 0.000002240 0.000000190 0.000000555 32 1 -0.000001497 -0.000000567 -0.000000783 33 1 -0.000001474 -0.000000535 -0.000000735 34 1 -0.000001249 0.000000393 0.000000201 35 1 -0.000000714 0.000000810 0.000000708 36 1 0.000000246 -0.000000075 -0.000000051 37 1 -0.000000043 -0.000000009 0.000000027 38 1 0.000000667 0.000000018 0.000000137 39 1 0.000001424 0.000000108 0.000000324 40 1 0.000002078 0.000000167 0.000000479 41 1 0.000001311 0.000000096 0.000000288 42 1 -0.000000193 -0.000000539 -0.000000571 43 1 -0.000000475 -0.000000654 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= -3.59D-11 DEPred=-1.13D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -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 --- 0.00040 0.00331 0.00515 0.00631 0.00794 Eigenvalues --- 0.01133 0.01499 0.01548 0.01699 0.01800 Eigenvalues --- 0.01828 0.01849 0.01980 0.02037 0.02066 Eigenvalues --- 0.02081 0.02126 0.02133 0.02149 0.02173 Eigenvalues --- 0.02184 0.02191 0.02202 0.02219 0.02288 Eigenvalues --- 0.02376 0.02412 0.02431 0.02490 0.02501 Eigenvalues --- 0.02559 0.04088 0.04727 0.04976 0.05414 Eigenvalues --- 0.05595 0.06288 0.06661 0.07185 0.07350 Eigenvalues --- 0.07561 0.08459 0.09362 0.11473 0.12748 Eigenvalues --- 0.14903 0.15669 0.15811 0.15911 0.15969 Eigenvalues --- 0.16002 0.16005 0.16010 0.16047 0.16107 Eigenvalues --- 0.16219 0.16394 0.18721 0.20937 0.22035 Eigenvalues --- 0.22731 0.22922 0.23072 0.23613 0.23797 Eigenvalues --- 0.23928 0.24220 0.24322 0.24774 0.25007 Eigenvalues --- 0.25165 0.25373 0.25637 0.25894 0.26309 Eigenvalues --- 0.27512 0.28298 0.31845 0.33397 0.34344 Eigenvalues --- 0.34368 0.34716 0.34998 0.35247 0.35325 Eigenvalues --- 0.35358 0.35392 0.35452 0.35592 0.35834 Eigenvalues --- 0.35872 0.36082 0.36301 0.36641 0.39801 Eigenvalues --- 0.40508 0.40781 0.41215 0.41869 0.42405 Eigenvalues --- 0.43081 0.43744 0.44952 0.45601 0.45776 Eigenvalues --- 0.46443 0.46583 0.46871 0.47139 0.48803 Eigenvalues --- 0.49584 0.50718 0.51501 0.51803 0.52189 Eigenvalues --- 0.53774 0.54037 0.54308 0.56140 0.57161 Eigenvalues --- 0.59808 0.65871 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.51235121D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.01895736D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93200 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 -0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 0.00000 0.00000 0.00001 0.00001 -2.88437 D6 -0.78193 0.00000 0.00000 0.00001 0.00001 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 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D27 -3.07972 -0.00000 0.00000 -0.00001 -0.00001 -3.07973 D28 -0.00886 -0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00001 0.00001 2.00237 D42 -1.08528 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00001 0.00001 -2.18295 D44 1.01260 0.00000 0.00000 0.00001 0.00001 1.01260 D45 0.11155 0.00000 0.00000 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0.00000 -3.10965 D64 0.08332 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00001 0.00001 0.07766 D72 -3.12267 0.00000 0.00000 0.00001 0.00001 -3.12265 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 0.00000 0.00000 0.00001 0.00001 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08467 -0.00000 0.00000 -0.00008 -0.00008 -3.08475 D80 0.05723 -0.00000 0.00000 -0.00008 -0.00008 0.05715 D81 0.06744 -0.00000 0.00000 -0.00008 -0.00008 0.06735 D82 -3.07384 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -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 0.000344 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.244241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190626 5.354106 7.722203 2 9 0 -0.344637 7.429111 1.436378 3 9 0 2.935296 10.161326 4.811829 4 8 0 2.705981 5.928590 5.037252 5 1 0 1.759637 5.737542 4.981075 6 7 0 5.192513 6.072639 1.650324 7 7 0 4.919209 8.139598 2.530206 8 7 0 4.746493 7.191476 3.479064 9 7 0 1.871260 7.726626 8.747202 10 7 0 -0.085146 9.145831 15.957045 11 6 0 5.184438 7.418042 1.456070 12 6 0 4.908887 5.969453 2.936379 13 6 0 4.399292 7.547563 4.832449 14 6 0 2.894568 7.320995 5.129492 15 6 0 2.003238 8.103125 4.109757 16 6 0 1.188526 7.401929 3.214843 17 6 0 0.434559 8.117068 2.295701 18 6 0 0.418749 9.513218 2.279202 19 6 0 1.253078 10.205479 3.141736 20 6 0 2.035535 9.495646 4.013520 21 6 0 2.541463 7.843360 6.467349 22 6 0 2.191640 7.121818 7.591973 23 6 0 1.765944 5.502187 9.344348 24 6 0 1.638480 6.848870 9.729041 25 6 0 1.271398 7.318900 11.074008 26 6 0 1.087257 6.426582 12.139268 27 6 0 0.738337 6.892053 13.397487 28 6 0 0.568986 8.267558 13.606987 29 6 0 0.752909 9.169318 12.548699 30 6 0 1.101225 8.693364 11.295445 31 6 0 0.208361 8.751775 14.903168 32 1 0 5.385804 7.880667 0.499109 33 1 0 4.813288 5.058848 3.509626 34 1 0 1.163272 6.319336 3.177528 35 1 0 -0.289963 10.011559 1.617441 36 1 0 2.551177 8.921207 6.593093 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597942 6.196833 14.217701 40 1 0 0.621749 10.233152 12.713735 41 1 0 1.244671 9.382798 10.471212 42 1 0 4.654374 8.595590 4.973352 43 1 0 4.976538 6.932577 5.526978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088356 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455811 4.580468 0.967069 0.000000 6 N 6.811412 5.704895 5.639815 4.204150 4.794876 7 N 6.493147 5.423037 3.637183 4.009017 4.664711 8 N 5.283239 5.490778 3.725146 2.861210 3.645720 9 N 2.604125 7.645055 4.748378 4.206355 4.260589 10 N 9.347135 14.624097 11.591813 11.721045 11.640084 11 C 7.244802 5.529121 4.883172 4.602834 5.194132 12 C 5.538204 5.655096 4.998417 3.044361 3.761960 13 C 4.247368 5.835426 2.995909 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543345 3.621294 2.365973 2.466313 2.532691 16 C 5.051146 2.348247 3.635360 2.791876 2.493176 17 C 6.337559 1.348654 4.094335 4.179102 3.824815 18 C 7.075593 2.374155 3.628671 5.068316 4.832580 19 C 6.737618 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814795 2.875555 2.395535 2.693461 22 C 1.772502 6.664719 4.185790 2.866172 2.986575 23 C 1.683341 8.408541 6.604445 4.429059 4.369620 24 C 2.562535 8.546209 6.069025 4.898914 4.877797 25 C 3.992492 9.772801 7.075509 6.358728 6.313707 26 C 4.677402 10.844687 8.429408 7.301158 7.222645 27 C 6.056672 12.022038 9.446073 8.642535 8.556397 28 C 6.763771 12.233618 9.302719 9.136623 9.067799 29 C 6.318064 11.301177 8.099755 8.410627 8.370156 30 C 5.010539 10.044404 6.896086 7.027389 7.002975 31 C 8.187783 13.542883 10.547897 10.561477 10.485227 32 H 8.292513 5.824117 5.459483 5.620214 6.150618 33 H 4.971050 6.043236 5.590875 2.744237 3.456960 34 H 4.758276 2.556755 4.535626 2.447694 1.986685 35 H 8.069282 2.589365 4.541898 6.110762 5.812238 36 H 3.758869 6.099491 2.204165 3.376443 3.655251 37 H 2.416026 9.179650 7.672417 5.200701 5.096877 38 H 4.386848 10.877375 8.813490 7.142578 7.049886 39 H 6.740796 12.875138 10.471430 9.423186 9.320715 40 H 7.154150 11.660846 8.233941 9.044428 9.016614 41 H 4.968123 9.379287 5.957594 6.602644 6.610196 42 H 4.912581 6.233857 2.330848 3.303515 4.067924 43 H 3.882253 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025498 0.000000 10 N 15.555721 14.364403 13.522731 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525207 12 C 1.320996 2.207852 1.346929 6.788261 14.302709 13 C 3.595904 2.433339 1.441873 4.663507 12.100466 14 C 4.352420 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958772 4.654575 12.075049 16 C 4.499627 3.864050 3.573966 5.583775 12.923898 17 C 5.218652 4.490834 4.566163 6.621059 13.709878 18 C 5.917930 4.712110 5.055643 6.865619 13.692052 19 C 5.901172 4.252335 4.626225 6.160204 12.928489 20 C 5.221895 3.514920 3.597797 5.056101 12.135380 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738636 5.839263 4.842329 1.342754 8.902517 23 C 8.441848 7.958112 6.792564 2.305603 7.773702 24 C 8.859987 8.015759 6.988515 1.337405 6.858203 25 C 10.282711 9.326126 8.353185 2.437233 5.387201 26 C 11.269266 10.485817 9.432614 3.716301 4.831590 27 C 12.589955 11.710416 10.701873 4.858516 3.508415 28 C 13.006017 11.901088 11.008376 5.060241 2.592687 29 C 12.168570 10.899017 10.105387 4.217043 3.509945 30 C 10.799778 9.576694 8.754397 2.832152 4.831430 31 C 14.410324 13.253567 12.391099 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573033 13.987005 34 H 4.316016 4.223677 3.700139 5.788176 13.147763 35 H 6.750831 5.610067 6.065014 7.792644 14.367174 36 H 6.286650 4.767131 4.184323 2.555288 9.730583 37 H 9.153807 8.852151 7.634803 3.342289 7.711083 38 H 11.109338 10.540532 9.402674 4.075721 5.629974 39 H 13.381498 12.611313 11.555004 5.821337 3.491205 40 H 12.672839 11.249684 10.561461 4.855650 3.492996 41 H 10.215219 8.837836 8.121256 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768937 11.975279 43 H 3.976756 3.231227 2.076993 4.543468 11.802772 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270151 1.550408 0.000000 15 C 4.198979 3.791064 2.563593 1.563988 0.000000 16 C 4.365874 3.996325 3.598177 2.565738 1.398679 17 C 4.873907 5.004231 4.741154 3.836111 2.398280 18 C 5.270588 5.757733 5.121289 4.365739 2.801767 19 C 5.105572 5.599199 4.452156 3.868580 2.433043 20 C 4.557695 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492374 1.478990 2.432160 22 C 6.833293 5.512344 3.559489 2.568578 3.622746 23 C 8.808038 7.152517 5.610287 4.727247 5.849968 24 C 9.018860 7.590072 5.664528 4.791295 5.769104 25 C 10.383951 9.015173 6.985204 6.162139 7.046375 26 C 11.484799 9.975319 8.100357 7.294060 8.253658 27 C 12.753114 11.299533 9.337674 8.555294 9.451381 28 C 13.025700 11.746399 9.601154 8.841506 9.606326 29 C 12.072772 10.950250 8.687158 7.940254 8.597431 30 C 10.729044 9.580812 7.345776 6.566464 7.266094 31 C 14.400161 13.154479 10.974216 10.236581 10.960842 32 H 1.081825 3.133764 4.456681 5.287716 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510028 3.769642 3.836552 2.794793 2.180940 35 H 6.059821 6.716119 6.196505 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671414 37 H 9.629055 7.865005 6.519951 5.672734 6.812815 38 H 11.451718 9.805124 8.141264 7.339045 8.390507 39 H 13.615672 12.079080 10.215561 9.441068 10.381683 40 H 12.469082 11.495885 9.143134 8.436060 8.970729 41 H 10.032688 9.047161 6.716798 5.958789 6.533078 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983464 4.277762 3.001214 22 C 4.499330 5.668188 6.089949 5.494950 4.297064 23 C 6.443078 7.635025 8.235265 7.801050 6.666192 24 C 6.553099 7.636249 8.005411 7.403239 6.311122 25 C 7.860041 8.854155 9.104431 8.441186 7.427828 26 C 8.978136 10.008975 10.353509 9.760284 8.737630 27 C 10.205336 11.173298 11.427551 10.790004 9.824472 28 C 10.446521 11.313086 11.397059 10.665130 9.782309 29 C 9.509695 10.311767 10.280686 9.477064 8.637181 30 C 8.183615 9.042785 9.079129 8.294126 7.385325 31 C 11.806767 12.625461 12.648660 11.896890 11.066903 32 H 5.022106 5.272425 5.523187 5.428412 5.116986 33 H 4.326179 5.477189 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946846 4.857395 4.848441 3.904648 2.692594 37 H 7.301772 8.500305 9.179454 8.815791 7.695205 38 H 9.019543 10.118955 10.601363 10.097335 9.031135 39 H 11.084400 12.076758 12.391863 11.797264 10.820081 40 H 9.928042 10.632417 10.461310 9.592837 8.845137 41 H 7.522094 8.312481 8.234573 7.375507 6.506918 42 H 4.065622 5.020522 5.103039 4.185138 2.930819 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014924 11.361004 33 H 4.654334 5.272043 6.597487 7.208655 8.652901 34 H 3.878786 4.603134 6.249849 6.590034 7.960227 35 H 6.019939 7.085477 9.179666 8.917374 9.955648 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715240 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885131 6.084223 5.896035 7.091718 43 H 2.764673 3.472128 5.189050 5.367213 6.681830 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493406 13.745707 13.970250 12.973702 11.643839 33 H 9.498669 10.850606 11.413440 10.727883 9.359920 34 H 8.962704 10.244810 10.626493 9.803552 8.458158 35 H 11.200788 12.229399 12.146133 11.013145 9.865942 36 H 6.255100 7.328277 7.317858 6.226120 4.926093 37 H 2.887132 4.220892 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293327 9.444757 9.557073 8.540285 7.252812 43 H 7.687972 8.939178 9.300281 8.493916 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831830 4.165772 0.000000 34 H 12.013295 5.238461 3.875789 0.000000 35 H 13.354622 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512438 5.832500 37 H 6.602041 10.685248 7.203750 6.999225 10.108694 38 H 4.578057 12.489780 9.224912 8.874705 11.476796 39 H 2.673830 14.627327 11.564039 11.055316 13.194964 40 H 2.675628 13.320192 11.360372 10.322328 11.135891 41 H 4.595037 10.901754 8.938415 7.911337 9.007759 42 H 10.880840 4.589658 3.830965 4.538074 6.141138 43 H 10.675109 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057384 8.464830 10.376254 8.880158 43 H 3.312647 6.016624 7.648430 9.759205 9.028149 41 42 43 41 H 0.000000 42 H 6.517072 0.000000 43 H 6.661522 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991552443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000080 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2485. 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 3.66D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000375 -0.000000037 -0.000000094 2 9 -0.000001357 0.000000848 0.000000590 3 9 0.000000124 -0.000000141 -0.000000112 4 8 -0.000000782 -0.000000078 -0.000000228 5 1 -0.000000968 0.000000203 0.000000033 6 7 -0.000001562 -0.000000603 -0.000000798 7 7 -0.000001014 -0.000000531 -0.000000696 8 7 -0.000000817 -0.000000566 -0.000000683 9 7 0.000000545 -0.000000045 0.000000041 10 7 0.000002610 0.000000208 0.000000592 11 6 -0.000001379 -0.000000469 -0.000000708 12 6 -0.000001503 -0.000000508 -0.000000705 13 6 -0.000000596 -0.000000481 -0.000000495 14 6 -0.000000505 -0.000000088 -0.000000172 15 6 -0.000000503 0.000000103 0.000000147 16 6 -0.000000941 0.000000438 0.000000208 17 6 -0.000001017 0.000000647 0.000000452 18 6 -0.000000641 0.000000489 0.000000473 19 6 -0.000000286 0.000000472 0.000000309 20 6 -0.000000207 0.000000119 0.000000151 21 6 -0.000000063 -0.000000115 -0.000000133 22 6 0.000000022 0.000000057 0.000000030 23 6 0.000000089 0.000000012 0.000000017 24 6 0.000000412 0.000000027 0.000000168 25 6 0.000000970 0.000000073 0.000000172 26 6 0.000001006 0.000000078 0.000000192 27 6 0.000001414 0.000000181 0.000000316 28 6 0.000001810 0.000000133 0.000000370 29 6 0.000001744 0.000000106 0.000000458 30 6 0.000001339 0.000000054 0.000000279 31 6 0.000002230 0.000000198 0.000000556 32 1 -0.000001475 -0.000000568 -0.000000800 33 1 -0.000001475 -0.000000538 -0.000000740 34 1 -0.000001249 0.000000376 0.000000184 35 1 -0.000000706 0.000000825 0.000000684 36 1 0.000000259 -0.000000090 -0.000000031 37 1 0.000000012 0.000000015 0.000000032 38 1 0.000000699 0.000000031 0.000000126 39 1 0.000001442 0.000000105 0.000000342 40 1 0.000002067 0.000000159 0.000000477 41 1 0.000001312 0.000000100 0.000000275 42 1 -0.000000201 -0.000000538 -0.000000574 43 1 -0.000000484 -0.000000662 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000027 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= 4.68D-11 DEPred=-7.24D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00046 0.00306 0.00514 0.00612 0.00792 Eigenvalues --- 0.01132 0.01498 0.01545 0.01695 0.01794 Eigenvalues --- 0.01820 0.01836 0.01999 0.02034 0.02066 Eigenvalues --- 0.02076 0.02127 0.02133 0.02158 0.02173 Eigenvalues --- 0.02186 0.02191 0.02202 0.02221 0.02293 Eigenvalues --- 0.02378 0.02405 0.02430 0.02488 0.02504 Eigenvalues --- 0.02573 0.04087 0.04740 0.04967 0.05454 Eigenvalues --- 0.05653 0.06305 0.06658 0.07084 0.07347 Eigenvalues --- 0.07561 0.08459 0.09366 0.11434 0.12745 Eigenvalues --- 0.14818 0.15703 0.15802 0.15915 0.15967 Eigenvalues --- 0.16002 0.16005 0.16012 0.16050 0.16105 Eigenvalues --- 0.16232 0.16412 0.18670 0.20984 0.22035 Eigenvalues --- 0.22728 0.22914 0.23075 0.23647 0.23811 Eigenvalues --- 0.23938 0.24215 0.24323 0.24780 0.25023 Eigenvalues --- 0.25177 0.25372 0.25639 0.25894 0.26300 Eigenvalues --- 0.27511 0.28293 0.31838 0.33225 0.34361 Eigenvalues --- 0.34370 0.34746 0.34999 0.35251 0.35326 Eigenvalues --- 0.35359 0.35396 0.35453 0.35593 0.35834 Eigenvalues --- 0.35879 0.36063 0.36401 0.36664 0.39801 Eigenvalues --- 0.40627 0.40846 0.41217 0.41865 0.42403 Eigenvalues --- 0.43048 0.43688 0.44925 0.45600 0.45781 Eigenvalues --- 0.46524 0.46586 0.46886 0.47144 0.48840 Eigenvalues --- 0.49589 0.50668 0.51536 0.51784 0.52185 Eigenvalues --- 0.53825 0.54063 0.54289 0.56142 0.57144 Eigenvalues --- 0.59788 0.65661 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.31535022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36813 0.63187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 -0.00000 0.00000 2.12867 A36 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 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-3.12979 0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00001 -0.00000 0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00001 -0.00000 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 -0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00001 -0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 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0.00000 -0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00000 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00005 0.00000 0.00005 -3.08470 D80 0.05715 0.00000 0.00005 0.00000 0.00005 0.05720 D81 0.06735 0.00000 0.00005 0.00000 0.00005 0.06741 D82 -3.07393 0.00000 0.00005 0.00000 0.00005 -3.07387 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 -0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00001 -0.00000 0.00001 -3.13432 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 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.189113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354108 7.722197 2 9 0 -0.344625 7.429135 1.436358 3 9 0 2.935303 10.161327 4.811832 4 8 0 2.705963 5.928592 5.037248 5 1 0 1.759618 5.737551 4.981069 6 7 0 5.192515 6.072621 1.650335 7 7 0 4.919216 8.139584 2.530213 8 7 0 4.746491 7.191464 3.479071 9 7 0 1.871252 7.726628 8.747200 10 7 0 -0.085127 9.145823 15.957054 11 6 0 5.184448 7.418025 1.456079 12 6 0 4.908881 5.969440 2.936389 13 6 0 4.399286 7.547554 4.832454 14 6 0 2.894558 7.320996 5.129490 15 6 0 2.003238 8.103133 4.109752 16 6 0 1.188528 7.401942 3.214832 17 6 0 0.434569 8.117086 2.295687 18 6 0 0.418767 9.513236 2.279190 19 6 0 1.253094 10.205492 3.141730 20 6 0 2.035543 9.495654 4.013518 21 6 0 2.541452 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765925 5.502189 9.344343 24 6 0 1.638471 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087316 6.426585 12.139281 27 6 0 0.738401 6.892054 13.397502 28 6 0 0.568995 8.267553 13.606992 29 6 0 0.752858 9.169311 12.548691 30 6 0 1.101168 8.693359 11.295435 31 6 0 0.208375 8.751769 14.903176 32 1 0 5.385821 7.880647 0.499118 33 1 0 4.813275 5.058835 3.509638 34 1 0 1.163268 6.319349 3.177515 35 1 0 -0.289939 10.011582 1.617426 36 1 0 2.551171 8.921209 6.593092 37 1 0 1.619579 4.619120 9.951752 38 1 0 1.218548 5.359178 11.999988 39 1 0 0.598054 6.196836 14.217726 40 1 0 0.621654 10.233141 12.713719 41 1 0 1.244569 9.382792 10.471192 42 1 0 4.654373 8.595580 4.973358 43 1 0 4.976524 6.932565 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088363 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811406 5.704896 5.639822 4.204149 4.794877 7 N 6.493143 5.423033 3.637189 4.009015 4.664710 8 N 5.283234 5.490777 3.725150 2.861209 3.645720 9 N 2.604125 7.645065 4.748377 4.206355 4.260592 10 N 9.347134 14.624122 11.591817 11.721046 11.640088 11 C 7.244798 5.529119 4.883179 4.602832 5.194132 12 C 5.538198 5.655098 4.998422 3.044360 3.761961 13 C 4.247364 5.835425 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791875 2.493178 17 C 6.337564 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664725 4.185789 2.866172 2.986576 23 C 1.683341 8.408553 6.604444 4.429059 4.369623 24 C 2.562535 8.546223 6.069025 4.898914 4.877800 25 C 3.992491 9.772818 7.075509 6.358728 6.313711 26 C 4.677401 10.844728 8.429405 7.301157 7.222656 27 C 6.056670 12.022078 9.446071 8.642535 8.556408 28 C 6.763770 12.233641 9.302721 9.136623 9.067803 29 C 6.318063 11.301177 8.099762 8.410627 8.370152 30 C 5.010538 10.044400 6.896092 7.027390 7.002969 31 C 8.187782 13.542907 10.547900 10.561477 10.485231 32 H 8.292508 5.824113 5.459491 5.620212 6.150617 33 H 4.971042 6.043239 5.590878 2.744237 3.456962 34 H 4.758281 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179662 7.672416 5.200701 5.096880 38 H 4.386845 10.877431 8.813482 7.142576 7.049905 39 H 6.740794 12.875192 10.471426 9.423185 9.320731 40 H 7.154149 11.660832 8.233951 9.044429 9.016606 41 H 4.968123 9.379261 5.957605 6.602644 6.610182 42 H 4.912578 6.233855 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025495 0.000000 10 N 15.555715 14.364401 13.522725 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525204 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316504 2.958773 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923913 17 C 5.218656 4.490832 4.566163 6.621068 13.709899 18 C 5.917936 4.712110 5.055645 6.865627 13.692073 19 C 5.901180 4.252339 4.626228 6.160209 12.928505 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932264 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773699 24 C 8.859981 8.015755 6.988509 1.337405 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269248 10.485801 9.432595 3.716299 4.831590 27 C 12.589938 11.710402 10.701855 4.858516 3.508415 28 C 13.006010 11.901085 11.008370 5.060242 2.592687 29 C 12.168574 10.899026 10.105394 4.217045 3.509944 30 C 10.799784 9.576705 8.754405 2.832154 4.831430 31 C 14.410318 13.253565 12.391094 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446267 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147777 35 H 6.750837 5.610068 6.065016 7.792653 14.367199 36 H 6.286652 4.767133 4.184325 2.555288 9.730586 37 H 9.153800 8.852147 7.634797 3.342288 7.711077 38 H 11.109308 10.540505 9.402642 4.075717 5.629974 39 H 13.381473 12.611292 11.554979 5.821336 3.491205 40 H 12.672851 11.249703 10.561477 4.855654 3.492996 41 H 10.215235 8.837859 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975275 43 H 3.976755 3.231227 2.076993 4.543460 11.802759 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004234 4.741153 3.836111 2.398280 18 C 5.270592 5.757737 5.121289 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610281 4.727246 5.849972 24 C 9.018855 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484783 9.975298 8.100336 7.294057 8.253670 27 C 12.753100 11.299514 9.337655 8.555292 9.451393 28 C 13.025697 11.746391 9.601148 8.841507 9.606334 29 C 12.072780 10.950253 8.687165 7.940257 8.597434 30 C 10.729052 9.580817 7.345786 6.566468 7.266095 31 C 14.400158 13.154470 10.974210 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510024 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716123 6.196505 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671414 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451691 9.805091 8.141230 7.339038 8.390522 39 H 13.615651 12.079053 10.215534 9.441065 10.381698 40 H 12.469099 11.495897 9.143151 8.436066 8.970728 41 H 10.032707 9.047177 6.716822 5.958795 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277762 3.001215 22 C 4.499334 5.668193 6.089953 5.494953 4.297065 23 C 6.443086 7.635035 8.235273 7.801055 6.666195 24 C 6.553109 7.636260 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441196 7.427833 26 C 8.978160 10.009007 10.353539 9.760304 8.737640 27 C 10.205360 11.173331 11.427582 10.790025 9.824484 28 C 10.446535 11.313104 11.397078 10.665144 9.782318 29 C 9.509696 10.311768 10.280688 9.477068 8.637185 30 C 8.183613 9.042782 9.079126 8.294126 7.385327 31 C 11.806782 12.625480 12.648680 11.896905 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116992 33 H 4.326183 5.477193 6.377100 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301780 8.500314 9.179462 8.815796 7.695208 38 H 9.019576 10.118999 10.601404 10.097360 9.031147 39 H 11.084432 12.076801 12.391905 11.797292 10.820095 40 H 9.928035 10.632407 10.461301 9.592833 8.845139 41 H 7.522078 8.312460 8.234553 7.375494 6.506914 42 H 4.065621 5.020520 5.103038 4.185138 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748789 6.624677 5.695426 4.224411 32 H 6.611473 7.815833 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597476 7.208646 8.652890 34 H 3.878788 4.603139 6.249857 6.590044 7.960239 35 H 6.019941 7.085482 9.179676 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694860 3.885129 6.084219 5.896029 7.091712 43 H 2.764671 3.472123 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493392 13.745695 13.970249 12.973712 11.643848 33 H 9.498645 10.850583 11.413428 10.727883 9.359922 34 H 8.962729 10.244835 10.626506 9.803553 8.458156 35 H 11.200824 12.229437 12.146155 11.013146 9.865938 36 H 6.255097 7.328275 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293304 9.444737 9.557068 8.540296 7.252826 43 H 7.687939 8.939147 9.300268 8.493922 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013309 5.238456 3.875791 0.000000 35 H 13.354646 6.164881 7.358870 4.263599 0.000000 36 H 8.635676 6.801068 5.435323 4.512440 5.832501 37 H 6.602036 10.685243 7.203740 6.999234 10.108704 38 H 4.578058 12.489755 9.224875 8.874740 11.476846 39 H 2.673830 14.627308 11.564009 11.055349 13.195013 40 H 2.675627 13.320210 11.360380 10.322320 11.135879 41 H 4.595037 10.901773 8.938428 7.911322 9.007733 42 H 10.880835 4.589658 3.830965 4.538072 6.141137 43 H 10.675096 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464793 10.376225 8.880181 43 H 3.312646 6.016615 7.648378 9.759163 9.028168 41 42 43 41 H 0.000000 42 H 6.517104 0.000000 43 H 6.661551 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989559381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1788 1291. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000356 -0.000000034 -0.000000101 2 9 -0.000001376 0.000000838 0.000000602 3 9 0.000000144 -0.000000100 -0.000000074 4 8 -0.000000859 -0.000000050 -0.000000192 5 1 -0.000000937 0.000000175 0.000000026 6 7 -0.000001649 -0.000000548 -0.000000821 7 7 -0.000000943 -0.000000545 -0.000000629 8 7 -0.000000941 -0.000000487 -0.000000660 9 7 0.000000493 0.000000014 0.000000071 10 7 0.000002602 0.000000212 0.000000597 11 6 -0.000001370 -0.000000560 -0.000000743 12 6 -0.000001380 -0.000000517 -0.000000714 13 6 -0.000000519 -0.000000482 -0.000000564 14 6 -0.000000495 -0.000000128 -0.000000192 15 6 -0.000000567 0.000000173 0.000000037 16 6 -0.000000931 0.000000389 0.000000246 17 6 -0.000000991 0.000000621 0.000000451 18 6 -0.000000645 0.000000631 0.000000510 19 6 -0.000000280 0.000000346 0.000000303 20 6 -0.000000243 0.000000108 0.000000093 21 6 -0.000000046 -0.000000068 -0.000000086 22 6 0.000000036 -0.000000044 -0.000000014 23 6 0.000000081 -0.000000006 0.000000027 24 6 0.000000490 0.000000014 0.000000100 25 6 0.000000946 0.000000073 0.000000209 26 6 0.000000978 0.000000061 0.000000229 27 6 0.000001402 0.000000090 0.000000311 28 6 0.000001804 0.000000132 0.000000409 29 6 0.000001785 0.000000145 0.000000392 30 6 0.000001359 0.000000101 0.000000293 31 6 0.000002232 0.000000198 0.000000561 32 1 -0.000001491 -0.000000561 -0.000000773 33 1 -0.000001467 -0.000000544 -0.000000743 34 1 -0.000001230 0.000000397 0.000000190 35 1 -0.000000678 0.000000814 0.000000692 36 1 0.000000254 -0.000000086 -0.000000040 37 1 -0.000000001 0.000000021 0.000000021 38 1 0.000000676 0.000000042 0.000000140 39 1 0.000001428 0.000000111 0.000000329 40 1 0.000002082 0.000000170 0.000000482 41 1 0.000001323 0.000000092 0.000000297 42 1 -0.000000224 -0.000000554 -0.000000565 43 1 -0.000000498 -0.000000653 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002602 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= -4.50D-11 DEPred=-1.19D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00038 0.00334 0.00515 0.00636 0.00791 Eigenvalues --- 0.01141 0.01498 0.01543 0.01698 0.01800 Eigenvalues --- 0.01816 0.01844 0.01981 0.02042 0.02066 Eigenvalues --- 0.02081 0.02127 0.02133 0.02153 0.02173 Eigenvalues --- 0.02185 0.02193 0.02202 0.02222 0.02303 Eigenvalues --- 0.02376 0.02416 0.02433 0.02489 0.02503 Eigenvalues --- 0.02554 0.04082 0.04731 0.04980 0.05433 Eigenvalues --- 0.05615 0.06316 0.06662 0.07181 0.07350 Eigenvalues --- 0.07563 0.08459 0.09363 0.11506 0.12762 Eigenvalues --- 0.14934 0.15681 0.15810 0.15914 0.15971 Eigenvalues --- 0.16003 0.16005 0.16011 0.16048 0.16110 Eigenvalues --- 0.16228 0.16393 0.18727 0.20948 0.22036 Eigenvalues --- 0.22732 0.22922 0.23078 0.23628 0.23804 Eigenvalues --- 0.23937 0.24222 0.24320 0.24772 0.25019 Eigenvalues --- 0.25163 0.25371 0.25644 0.25894 0.26297 Eigenvalues --- 0.27517 0.28288 0.31846 0.33348 0.34354 Eigenvalues --- 0.34384 0.34719 0.35000 0.35247 0.35326 Eigenvalues --- 0.35358 0.35395 0.35453 0.35593 0.35836 Eigenvalues --- 0.35872 0.36077 0.36310 0.36640 0.39809 Eigenvalues --- 0.40506 0.40801 0.41213 0.41877 0.42407 Eigenvalues --- 0.43099 0.43756 0.44931 0.45600 0.45771 Eigenvalues --- 0.46470 0.46584 0.46883 0.47148 0.48840 Eigenvalues --- 0.49581 0.50756 0.51507 0.51743 0.52179 Eigenvalues --- 0.53773 0.54073 0.54312 0.56123 0.57162 Eigenvalues --- 0.59798 0.65785 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.12466597D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61045 0.38955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 0.00000 -0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 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1.78566 0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 -0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 0.00000 -0.00000 0.00000 0.00000 1.85157 A27 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A28 2.13001 0.00000 -0.00000 0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 0.00000 2.05938 A30 2.07378 0.00000 -0.00000 0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 -0.00000 0.00000 -0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 0.00000 2.04659 A41 2.08579 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0.00000 2.10956 A60 2.06868 0.00000 -0.00000 0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A71 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 -0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 -0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 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-0.00000 0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 -0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 -0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 -0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.278347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190608 5.354108 7.722199 2 9 0 -0.344624 7.429125 1.436357 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705966 5.928592 5.037249 5 1 0 1.759621 5.737548 4.981070 6 7 0 5.192519 6.072627 1.650336 7 7 0 4.919215 8.139589 2.530213 8 7 0 4.746491 7.191469 3.479072 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085124 9.145825 15.957054 11 6 0 5.184448 7.418030 1.456080 12 6 0 4.908884 5.969445 2.936390 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401937 3.214831 17 6 0 0.434568 8.117079 2.295686 18 6 0 0.418762 9.513229 2.279188 19 6 0 1.253087 10.205487 3.141728 20 6 0 2.035537 9.495651 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191626 7.121819 7.591971 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087295 6.426583 12.139277 27 6 0 0.738380 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752880 9.169313 12.548696 30 6 0 1.101190 8.693360 11.295440 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385821 7.880654 0.499119 33 1 0 4.813280 5.058840 3.509638 34 1 0 1.163271 6.319344 3.177515 35 1 0 -0.289945 10.011572 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619589 4.619119 9.951754 38 1 0 1.218508 5.359175 11.999980 39 1 0 0.598016 6.196834 14.217718 40 1 0 0.621693 10.233144 12.713728 41 1 0 1.244607 9.382794 10.471201 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976525 6.932572 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704894 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624126 11.591814 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408555 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898915 4.877800 25 C 3.992492 9.772820 7.075508 6.358728 6.313711 26 C 4.677401 10.844721 8.429405 7.301157 7.222653 27 C 6.056671 12.022073 9.446071 8.642535 8.556405 28 C 6.763770 12.233643 9.302719 9.136623 9.067803 29 C 6.318064 11.301188 8.099758 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542910 10.547898 10.561477 10.485231 32 H 8.292509 5.824112 5.459491 5.620212 6.150619 33 H 4.971042 6.043237 5.590878 2.744236 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877418 8.813484 7.142576 7.049899 39 H 6.740794 12.875182 10.471427 9.423186 9.320726 40 H 7.154149 11.660849 8.233946 9.044429 9.016610 41 H 4.968123 9.379280 5.957600 6.602645 6.610189 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316504 2.958772 4.654579 12.075058 16 C 4.499628 3.864046 3.573965 5.583784 12.923915 17 C 5.218654 4.490831 4.566162 6.621069 13.709901 18 C 5.917935 4.712110 5.055644 6.865629 13.692074 19 C 5.901178 4.252338 4.626228 6.160210 12.928506 20 C 5.221901 3.514924 3.597799 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337405 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269252 10.485805 9.432599 3.716300 4.831590 27 C 12.589941 11.710405 10.701859 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899021 10.105389 4.217044 3.509945 30 C 10.799780 9.576699 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316014 4.223671 3.700136 5.788184 13.147779 35 H 6.750835 5.610067 6.065015 7.792655 14.367202 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634796 3.342288 7.711079 38 H 11.109316 10.540513 9.402651 4.075719 5.629974 39 H 13.381479 12.611297 11.554985 5.821336 3.491205 40 H 12.672845 11.249695 10.561469 4.855652 3.492996 41 H 10.215227 8.837849 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791066 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598176 2.565738 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152508 5.610281 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484787 9.975302 8.100341 7.294058 8.253668 27 C 12.753103 11.299517 9.337659 8.555293 9.451391 28 C 13.025696 11.746391 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345779 6.566467 7.266098 31 C 14.400157 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812820 38 H 11.451699 9.805100 8.141240 7.339040 8.390518 39 H 13.615656 12.079059 10.215541 9.441066 10.381695 40 H 12.469091 11.495890 9.143141 8.436064 8.970732 41 H 10.032699 9.047169 6.716810 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635036 8.235275 7.801056 6.666196 24 C 6.553110 7.636262 8.005422 7.403247 6.311126 25 C 7.860053 8.854170 9.104446 8.441196 7.427833 26 C 8.978156 10.009002 10.353534 9.760301 8.737638 27 C 10.205357 11.173326 11.427578 10.790022 9.824482 28 C 10.446536 11.313106 11.397079 10.665144 9.782317 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042791 9.079135 8.294131 7.385329 31 C 11.806784 12.625482 12.648681 11.896905 11.066912 32 H 5.022104 5.272424 5.523190 5.428419 5.116992 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500316 9.179464 8.815797 7.695209 38 H 9.019569 10.118989 10.601394 10.097354 9.031145 39 H 11.084426 12.076792 12.391897 11.797286 10.820092 40 H 9.928045 10.632420 10.461313 9.592841 8.845141 41 H 7.522090 8.312475 8.234568 7.375504 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597477 7.208646 8.652890 34 H 3.878789 4.603140 6.249858 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973707 11.643844 33 H 9.498650 10.850587 11.413428 10.727879 9.359918 34 H 8.962725 10.244832 10.626508 9.803559 8.458162 35 H 11.200819 12.229432 12.146157 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557066 8.540288 7.252818 43 H 7.687946 8.939153 9.300267 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238456 3.875789 0.000000 35 H 13.354649 6.164879 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203740 6.999236 10.108706 38 H 4.578058 12.489762 9.224884 8.874732 11.476834 39 H 2.673830 14.627313 11.564016 11.055343 13.195004 40 H 2.675627 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901766 8.938420 7.911333 9.007752 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675094 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450519 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464805 10.376233 8.880169 43 H 3.312646 6.016614 7.648393 9.759173 9.028155 41 42 43 41 H 0.000000 42 H 6.517089 0.000000 43 H 6.661535 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989370754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2855. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2658 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2855. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2898 2728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000357 -0.000000045 -0.000000115 2 9 -0.000001374 0.000000840 0.000000607 3 9 0.000000115 -0.000000124 -0.000000106 4 8 -0.000000886 -0.000000057 -0.000000191 5 1 -0.000000936 0.000000173 0.000000024 6 7 -0.000001672 -0.000000568 -0.000000783 7 7 -0.000000917 -0.000000512 -0.000000661 8 7 -0.000000965 -0.000000535 -0.000000658 9 7 0.000000461 -0.000000007 0.000000065 10 7 0.000002597 0.000000214 0.000000604 11 6 -0.000001373 -0.000000528 -0.000000744 12 6 -0.000001349 -0.000000538 -0.000000723 13 6 -0.000000530 -0.000000469 -0.000000527 14 6 -0.000000477 -0.000000146 -0.000000168 15 6 -0.000000550 0.000000184 0.000000063 16 6 -0.000000959 0.000000377 0.000000223 17 6 -0.000000998 0.000000584 0.000000435 18 6 -0.000000644 0.000000612 0.000000492 19 6 -0.000000253 0.000000383 0.000000341 20 6 -0.000000211 0.000000152 0.000000118 21 6 -0.000000039 -0.000000078 -0.000000097 22 6 0.000000063 -0.000000021 -0.000000009 23 6 0.000000067 0.000000020 0.000000027 24 6 0.000000524 0.000000023 0.000000119 25 6 0.000000949 0.000000064 0.000000201 26 6 0.000000989 0.000000076 0.000000209 27 6 0.000001419 0.000000088 0.000000314 28 6 0.000001807 0.000000147 0.000000391 29 6 0.000001772 0.000000143 0.000000393 30 6 0.000001344 0.000000087 0.000000304 31 6 0.000002233 0.000000195 0.000000559 32 1 -0.000001491 -0.000000561 -0.000000779 33 1 -0.000001466 -0.000000527 -0.000000749 34 1 -0.000001231 0.000000388 0.000000192 35 1 -0.000000694 0.000000821 0.000000687 36 1 0.000000253 -0.000000086 -0.000000044 37 1 -0.000000007 0.000000018 0.000000016 38 1 0.000000682 0.000000043 0.000000146 39 1 0.000001434 0.000000110 0.000000337 40 1 0.000002072 0.000000163 0.000000480 41 1 0.000001312 0.000000094 0.000000292 42 1 -0.000000215 -0.000000546 -0.000000571 43 1 -0.000000499 -0.000000651 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000007 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= 3.91D-11 DEPred=-3.28D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00325 0.00515 0.00609 0.00792 Eigenvalues --- 0.01137 0.01499 0.01548 0.01696 0.01799 Eigenvalues --- 0.01830 0.01851 0.01988 0.02038 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02160 0.02173 Eigenvalues --- 0.02185 0.02192 0.02202 0.02224 0.02298 Eigenvalues --- 0.02375 0.02414 0.02431 0.02488 0.02504 Eigenvalues --- 0.02566 0.04097 0.04743 0.04969 0.05447 Eigenvalues --- 0.05639 0.06324 0.06656 0.07141 0.07347 Eigenvalues --- 0.07561 0.08459 0.09374 0.11425 0.12756 Eigenvalues --- 0.14844 0.15703 0.15813 0.15915 0.15970 Eigenvalues --- 0.16002 0.16006 0.16015 0.16049 0.16109 Eigenvalues --- 0.16236 0.16411 0.18684 0.21090 0.22036 Eigenvalues --- 0.22738 0.22915 0.23076 0.23657 0.23807 Eigenvalues --- 0.23949 0.24217 0.24322 0.24789 0.25034 Eigenvalues --- 0.25172 0.25375 0.25648 0.25894 0.26301 Eigenvalues --- 0.27526 0.28287 0.31843 0.33256 0.34359 Eigenvalues --- 0.34404 0.34736 0.35001 0.35250 0.35326 Eigenvalues --- 0.35360 0.35401 0.35453 0.35596 0.35837 Eigenvalues --- 0.35879 0.36066 0.36393 0.36645 0.39820 Eigenvalues --- 0.40693 0.40946 0.41261 0.41876 0.42403 Eigenvalues --- 0.43101 0.43702 0.44949 0.45600 0.45771 Eigenvalues --- 0.46546 0.46594 0.46888 0.47151 0.48878 Eigenvalues --- 0.49602 0.50642 0.51567 0.51852 0.52182 Eigenvalues --- 0.53820 0.54121 0.54292 0.56129 0.57164 Eigenvalues --- 0.59806 0.65721 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.00671569D-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: 0.71247 0.28753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 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3.13666 -0.00000 -0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 -0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 -0.00000 -0.00000 -0.00000 0.00546 D17 -3.13791 0.00000 -0.00000 0.00000 0.00000 -3.13791 D18 3.11277 -0.00000 -0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 -0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 -0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 -0.00000 0.00000 -0.00000 -0.33476 D22 -2.41188 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-0.04215 D40 -3.12979 -0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 -0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 -0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 -0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 -0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 -0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 -0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 -0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 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0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.238233D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190606 5.354108 7.722198 2 9 0 -0.344623 7.429128 1.436356 3 9 0 2.935296 10.161328 4.811832 4 8 0 2.705964 5.928592 5.037248 5 1 0 1.759620 5.737549 4.981069 6 7 0 5.192518 6.072625 1.650336 7 7 0 4.919215 8.139587 2.530214 8 7 0 4.746491 7.191467 3.479072 9 7 0 1.871251 7.726628 8.747200 10 7 0 -0.085124 9.145824 15.957055 11 6 0 5.184448 7.418028 1.456080 12 6 0 4.908883 5.969443 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401939 3.214831 17 6 0 0.434569 8.117081 2.295685 18 6 0 0.418764 9.513231 2.279188 19 6 0 1.253089 10.205489 3.141728 20 6 0 2.035538 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765929 5.502188 9.344344 24 6 0 1.638471 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087301 6.426584 12.139278 27 6 0 0.738387 6.892053 13.397499 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752874 9.169313 12.548694 30 6 0 1.101183 8.693360 11.295439 31 6 0 0.208377 8.751769 14.903176 32 1 0 5.385822 7.880651 0.499119 33 1 0 4.813278 5.058839 3.509639 34 1 0 1.163271 6.319345 3.177514 35 1 0 -0.289942 10.011575 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619586 4.619119 9.951753 38 1 0 1.218520 5.359176 11.999983 39 1 0 0.598028 6.196835 14.217721 40 1 0 0.621682 10.233143 12.713726 41 1 0 1.244595 9.382793 10.471198 42 1 0 4.654370 8.595584 4.973358 43 1 0 4.976524 6.932570 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704894 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546226 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075509 6.358728 6.313711 26 C 4.677401 10.844725 8.429405 7.301157 7.222654 27 C 6.056670 12.022076 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301186 8.099759 8.410627 8.370154 30 C 5.010538 10.044409 6.896090 7.027390 7.002972 31 C 8.187782 13.542911 10.547899 10.561477 10.485231 32 H 8.292508 5.824112 5.459492 5.620212 6.150618 33 H 4.971041 6.043237 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179666 7.672416 5.200701 5.096880 38 H 4.386846 10.877423 8.813484 7.142576 7.049901 39 H 6.740794 12.875187 10.471427 9.423185 9.320728 40 H 7.154149 11.660846 8.233948 9.044429 9.016609 41 H 4.968123 9.379275 5.957601 6.602645 6.610187 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882245 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788256 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316504 2.958772 4.654579 12.075059 16 C 4.499628 3.864046 3.573965 5.583784 12.923915 17 C 5.218654 4.490831 4.566162 6.621070 13.709902 18 C 5.917935 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221901 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441840 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337405 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269250 10.485803 9.432597 3.716300 4.831590 27 C 12.589940 11.710404 10.701857 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899022 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316014 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109313 10.540510 9.402648 4.075718 5.629974 39 H 13.381477 12.611295 11.554982 5.821336 3.491205 40 H 12.672846 11.249697 10.561471 4.855653 3.492996 41 H 10.215229 8.837852 8.121269 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598176 2.565738 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018855 7.590064 5.664521 4.791295 5.769110 25 C 10.383947 9.015164 6.985196 6.162139 7.046382 26 C 11.484785 9.975300 8.100339 7.294057 8.253669 27 C 12.753102 11.299516 9.337657 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606335 29 C 12.072777 10.950250 8.687160 7.940256 8.597436 30 C 10.729049 9.580814 7.345781 6.566467 7.266097 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451696 9.805096 8.141236 7.339040 8.390520 39 H 13.615654 12.079056 10.215538 9.441065 10.381697 40 H 12.469093 11.495891 9.143144 8.436064 8.970731 41 H 10.032701 9.047171 6.716813 5.958794 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635037 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860054 8.854171 9.104447 8.441197 7.427834 26 C 8.978158 10.009005 10.353537 9.760303 8.737639 27 C 10.205359 11.173329 11.427580 10.790024 9.824483 28 C 10.446537 11.313107 11.397080 10.665145 9.782318 29 C 9.509701 10.311775 10.280695 9.477072 8.637186 30 C 8.183619 9.042789 9.079134 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523190 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179465 8.815797 7.695209 38 H 9.019572 10.118993 10.601398 10.097357 9.031146 39 H 11.084429 12.076796 12.391901 11.797289 10.820093 40 H 9.928043 10.632418 10.461311 9.592840 8.845141 41 H 7.522087 8.312472 8.234565 7.375502 6.506918 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179679 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919794 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091711 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493394 13.745697 13.970248 12.973709 11.643845 33 H 9.498648 10.850585 11.413427 10.727880 9.359918 34 H 8.962727 10.244833 10.626509 9.803558 8.458161 35 H 11.200822 12.229436 12.146159 11.013155 9.865947 36 H 6.255098 7.328275 7.317860 6.226124 4.926097 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293308 9.444739 9.557066 8.540290 7.252820 43 H 7.687943 8.939150 9.300267 8.493916 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238455 3.875789 0.000000 35 H 13.354650 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108707 38 H 4.578058 12.489760 9.224881 8.874735 11.476839 39 H 2.673830 14.627311 11.564013 11.055346 13.195009 40 H 2.675627 13.320205 11.360375 10.322328 11.135892 41 H 4.595037 10.901768 8.938422 7.911331 9.007748 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550286 6.335738 4.961976 4.307476 0.000000 41 H 4.118240 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464801 10.376230 8.880172 43 H 3.312646 6.016613 7.648387 9.759169 9.028158 41 42 43 41 H 0.000000 42 H 6.517093 0.000000 43 H 6.661539 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989301076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3370 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 2 cycles NFock= 2 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 -0.000000382 -0.000000024 -0.000000002 2 9 -0.000001388 0.000000817 0.000000579 3 9 0.000000100 -0.000000116 -0.000000102 4 8 -0.000000912 -0.000000071 -0.000000197 5 1 -0.000000894 0.000000180 0.000000021 6 7 -0.000001665 -0.000000585 -0.000000765 7 7 -0.000000926 -0.000000499 -0.000000670 8 7 -0.000000944 -0.000000558 -0.000000658 9 7 0.000000502 -0.000000142 0.000000060 10 7 0.000002590 0.000000226 0.000000634 11 6 -0.000001375 -0.000000519 -0.000000739 12 6 -0.000001367 -0.000000539 -0.000000736 13 6 -0.000000515 -0.000000460 -0.000000508 14 6 -0.000000552 -0.000000112 -0.000000064 15 6 -0.000000494 0.000000081 0.000000106 16 6 -0.000000928 0.000000406 0.000000237 17 6 -0.000001043 0.000000477 0.000000431 18 6 -0.000000800 0.000000337 0.000000346 19 6 -0.000000201 0.000001082 0.000000376 20 6 -0.000000083 -0.000000134 0.000000234 21 6 -0.000000087 -0.000000115 0.000000020 22 6 0.000000071 0.000000076 -0.000000092 23 6 0.000000096 0.000000026 -0.000000068 24 6 0.000000503 0.000000118 0.000000034 25 6 0.000000955 0.000000042 0.000000191 26 6 0.000000987 0.000000078 0.000000203 27 6 0.000001399 0.000000153 0.000000329 28 6 0.000001795 0.000000171 0.000000439 29 6 0.000001767 0.000000104 0.000000445 30 6 0.000001343 0.000000096 0.000000326 31 6 0.000002273 0.000000136 0.000000409 32 1 -0.000001490 -0.000000560 -0.000000780 33 1 -0.000001463 -0.000000516 -0.000000755 34 1 -0.000001231 0.000000396 0.000000191 35 1 -0.000000703 0.000000859 0.000000661 36 1 0.000000260 -0.000000157 -0.000000058 37 1 0.000000007 0.000000048 -0.000000001 38 1 0.000000674 0.000000048 0.000000147 39 1 0.000001429 0.000000111 0.000000319 40 1 0.000002087 0.000000148 0.000000471 41 1 0.000001324 0.000000091 0.000000297 42 1 -0.000000216 -0.000000563 -0.000000579 43 1 -0.000000503 -0.000000640 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000053 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 0.00336 0.00515 0.00613 0.00790 Eigenvalues --- 0.01139 0.01495 0.01540 0.01697 0.01799 Eigenvalues --- 0.01810 0.01840 0.01984 0.02043 0.02066 Eigenvalues --- 0.02082 0.02127 0.02133 0.02158 0.02173 Eigenvalues --- 0.02184 0.02194 0.02202 0.02223 0.02298 Eigenvalues --- 0.02375 0.02419 0.02431 0.02489 0.02504 Eigenvalues --- 0.02561 0.04085 0.04736 0.04978 0.05429 Eigenvalues --- 0.05639 0.06303 0.06660 0.07175 0.07349 Eigenvalues --- 0.07580 0.08459 0.09384 0.11781 0.12779 Eigenvalues --- 0.14927 0.15672 0.15826 0.15916 0.15971 Eigenvalues --- 0.16003 0.16005 0.16015 0.16051 0.16120 Eigenvalues --- 0.16240 0.16420 0.18646 0.20942 0.22037 Eigenvalues --- 0.22736 0.22961 0.23082 0.23616 0.23800 Eigenvalues --- 0.23952 0.24229 0.24343 0.24770 0.25023 Eigenvalues --- 0.25171 0.25369 0.25649 0.25894 0.26313 Eigenvalues --- 0.27525 0.28284 0.31917 0.33334 0.34350 Eigenvalues --- 0.34452 0.34743 0.35002 0.35254 0.35327 Eigenvalues --- 0.35360 0.35401 0.35453 0.35595 0.35840 Eigenvalues --- 0.35879 0.36067 0.36283 0.36614 0.39796 Eigenvalues --- 0.40616 0.40861 0.41151 0.41879 0.42406 Eigenvalues --- 0.43072 0.43701 0.44846 0.45591 0.45841 Eigenvalues --- 0.46434 0.46592 0.46901 0.47152 0.48803 Eigenvalues --- 0.49856 0.50651 0.51529 0.51844 0.52183 Eigenvalues --- 0.54044 0.54107 0.54317 0.56332 0.57253 Eigenvalues --- 0.59833 0.65792 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.92648482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.71722654D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07377 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 -0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13667 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88437 D6 -0.78193 -0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78164 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41187 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32228 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84451 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00885 D29 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13908 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08332 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12265 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00097 D79 -3.08472 -0.00000 0.00000 -0.00008 -0.00008 -3.08480 D80 0.05719 -0.00000 0.00000 -0.00008 -0.00008 0.05711 D81 0.06739 -0.00000 0.00000 -0.00009 -0.00009 0.06730 D82 -3.07389 -0.00000 0.00000 -0.00008 -0.00008 -3.07397 D83 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13433 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13603 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000317 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.699083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190638 5.354106 7.722206 2 9 0 -0.344633 7.429088 1.436373 3 9 0 2.935275 10.161328 4.811829 4 8 0 2.705987 5.928590 5.037254 5 1 0 1.759645 5.737537 4.981077 6 7 0 5.192520 6.072651 1.650326 7 7 0 4.919205 8.139610 2.530207 8 7 0 4.746493 7.191487 3.479065 9 7 0 1.871258 7.726625 8.747202 10 7 0 -0.085139 9.145833 15.957046 11 6 0 5.184438 7.418054 1.456072 12 6 0 4.908893 5.969465 2.936381 13 6 0 4.399289 7.547573 4.832450 14 6 0 2.894566 7.320996 5.129493 15 6 0 2.003232 8.103120 4.109756 16 6 0 1.188527 7.401918 3.214841 17 6 0 0.434557 8.117051 2.295697 18 6 0 0.418740 9.513201 2.279195 19 6 0 1.253062 10.205470 3.141730 20 6 0 2.035521 9.495641 4.013517 21 6 0 2.541458 7.843361 6.467349 22 6 0 2.191640 7.121818 7.591974 23 6 0 1.765954 5.502186 9.344350 24 6 0 1.638482 6.848869 9.729042 25 6 0 1.271399 7.318899 11.074009 26 6 0 1.087211 6.426578 12.139258 27 6 0 0.738292 6.892049 13.397477 28 6 0 0.568989 8.267559 13.606988 29 6 0 0.752959 9.169322 12.548711 30 6 0 1.101272 8.693367 11.295457 31 6 0 0.208366 8.751777 14.903169 32 1 0 5.385803 7.880680 0.499110 33 1 0 4.813298 5.058859 3.509629 34 1 0 1.163279 6.319324 3.177528 35 1 0 -0.289972 10.011536 1.617430 36 1 0 2.551165 8.921208 6.593092 37 1 0 1.619625 4.619116 9.951760 38 1 0 1.218355 5.359162 11.999948 39 1 0 0.597860 6.196827 14.217682 40 1 0 0.621835 10.233159 12.713756 41 1 0 1.244755 9.382805 10.471233 42 1 0 4.654364 8.595602 4.973352 43 1 0 4.976538 6.932592 5.526979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088359 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455811 4.580467 0.967069 0.000000 6 N 6.811411 5.704889 5.639817 4.204150 4.794876 7 N 6.493147 5.423035 3.637186 4.009018 4.664712 8 N 5.283238 5.490775 3.725147 2.861210 3.645720 9 N 2.604125 7.645059 4.748375 4.206354 4.260590 10 N 9.347136 14.624107 11.591807 11.721045 11.640087 11 C 7.244802 5.529118 4.883175 4.602835 5.194133 12 C 5.538203 5.655091 4.998418 3.044360 3.761959 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621293 2.365973 2.466313 2.532691 16 C 5.051148 2.348247 3.635360 2.791876 2.493176 17 C 6.337561 1.348654 4.094335 4.179102 3.824815 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628935 2.370869 4.898541 4.858214 20 C 5.561541 4.071542 1.374772 3.771129 3.890454 21 C 2.809649 5.814797 2.875553 2.395535 2.693462 22 C 1.772502 6.664722 4.185788 2.866171 2.986576 23 C 1.683341 8.408545 6.604442 4.429058 4.369621 24 C 2.562535 8.546213 6.069023 4.898914 4.877798 25 C 3.992492 9.772806 7.075506 6.358727 6.313709 26 C 4.677403 10.844674 8.429408 7.301157 7.222638 27 C 6.056672 12.022027 9.446071 8.642534 8.556392 28 C 6.763772 12.233626 9.302714 9.136623 9.067801 29 C 6.318065 11.301202 8.099748 8.410627 8.370164 30 C 5.010539 10.044430 6.896079 7.027390 7.002984 31 C 8.187784 13.542892 10.547892 10.561476 10.485229 32 H 8.292513 5.824114 5.459486 5.620215 6.150619 33 H 4.971048 6.043230 5.590875 2.744236 3.456958 34 H 4.758278 2.556755 4.535626 2.447693 1.986685 35 H 8.069285 2.589365 4.541899 6.110763 5.812239 36 H 3.758869 6.099494 2.204162 3.376442 3.655251 37 H 2.416026 9.179655 7.672414 5.200700 5.096878 38 H 4.386849 10.877345 8.813493 7.142577 7.049874 39 H 6.740796 12.875116 10.471430 9.423185 9.320706 40 H 7.154150 11.660885 8.233930 9.044428 9.016627 41 H 4.968124 9.379331 5.957584 6.602645 6.610212 42 H 4.912580 6.233855 2.330848 3.303515 4.067923 43 H 3.882252 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025497 0.000000 10 N 15.555718 14.364399 13.522727 7.604176 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595903 2.433339 1.441873 4.663506 12.100462 14 C 4.352420 3.394934 2.484012 3.781470 11.377372 15 C 4.510339 3.316504 2.958770 4.654576 12.075050 16 C 4.499624 3.864049 3.573964 5.583778 12.923903 17 C 5.218647 4.490832 4.566160 6.621062 13.709885 18 C 5.917925 4.712107 5.055639 6.865623 13.692059 19 C 5.901170 4.252334 4.626223 6.160207 12.928493 20 C 5.221894 3.514920 3.597795 5.056102 12.135380 21 C 5.776440 4.608962 3.770538 2.379186 9.932260 22 C 6.738635 5.839263 4.842328 1.342754 8.902516 23 C 8.441847 7.958111 6.792563 2.305603 7.773703 24 C 8.859986 8.015758 6.988514 1.337404 6.858203 25 C 10.282710 9.326125 8.353184 2.437233 5.387201 26 C 11.269273 10.485825 9.432623 3.716302 4.831590 27 C 12.589961 11.710422 10.701880 4.858517 3.508415 28 C 13.006015 11.901085 11.008373 5.060240 2.592686 29 C 12.168560 10.899006 10.105375 4.217041 3.509945 30 C 10.799769 9.576683 8.754385 2.832150 4.831429 31 C 14.410321 13.253564 12.391096 6.458489 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446264 33 H 2.151416 3.234425 2.133893 6.573031 13.987002 34 H 4.316013 4.223676 3.700137 5.788178 13.147768 35 H 6.750823 5.610062 6.065010 7.792650 14.367185 36 H 6.286650 4.767131 4.184323 2.555288 9.730581 37 H 9.153805 8.852150 7.634800 3.342288 7.711086 38 H 11.109353 10.540549 9.402692 4.075723 5.629973 39 H 13.381508 12.611324 11.555016 5.821338 3.491205 40 H 12.672824 11.249667 10.561443 4.855648 3.492996 41 H 10.215202 8.837817 8.121234 2.471380 5.649683 42 H 4.206827 2.499405 2.052540 4.768935 11.975274 43 H 3.976756 3.231226 2.076993 4.543467 11.802767 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198979 3.791062 2.563593 1.563988 0.000000 16 C 4.365872 3.996321 3.598176 2.565737 1.398679 17 C 4.873904 5.004226 4.741152 3.836111 2.398280 18 C 5.270584 5.757728 5.121287 4.365739 2.801767 19 C 5.105570 5.599196 4.452156 3.868581 2.433044 20 C 4.557694 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568577 3.622747 23 C 8.808037 7.152515 5.610286 4.727246 5.849969 24 C 9.018859 7.590071 5.664527 4.791295 5.769105 25 C 10.383950 9.015172 6.985202 6.162138 7.046376 26 C 11.484806 9.975327 8.100367 7.294061 8.253654 27 C 12.753120 11.299540 9.337682 8.555295 9.451377 28 C 13.025698 11.746397 9.601151 8.841505 9.606327 29 C 12.072762 10.950240 8.687144 7.940251 8.597438 30 C 10.729034 9.580802 7.345762 6.566462 7.266101 31 C 14.400158 13.154476 10.974213 10.236579 10.960843 32 H 1.081825 3.133764 4.456680 5.287717 4.952578 33 H 3.149705 1.080257 2.848676 3.379757 4.186185 34 H 4.510026 3.769638 3.836551 2.794793 2.180940 35 H 6.059815 6.716112 6.196502 5.451135 3.887483 36 H 5.965113 5.257680 2.898671 2.195615 2.671415 37 H 9.629054 7.865003 6.519949 5.672732 6.812816 38 H 11.451733 9.805141 8.141285 7.339049 8.390499 39 H 13.615682 12.079091 10.215575 9.441070 10.381676 40 H 12.469066 11.495869 9.143113 8.436056 8.970738 41 H 10.032671 9.047142 6.716773 5.958785 6.533091 42 H 3.746847 3.333261 1.087787 2.178507 2.831402 43 H 4.105020 2.764668 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434240 1.396337 0.000000 19 C 2.805248 2.397335 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277764 3.001215 22 C 4.499332 5.668190 6.089952 5.494953 4.297064 23 C 6.443080 7.635028 8.235268 7.801053 6.666193 24 C 6.553101 7.636252 8.005414 7.403242 6.311122 25 C 7.860043 8.854159 9.104436 8.441190 7.427828 26 C 8.978128 10.008964 10.353499 9.760279 8.737626 27 C 10.205329 11.173290 11.427543 10.789999 9.824469 28 C 10.446525 11.313092 11.397066 10.665134 9.782310 29 C 9.509709 10.311787 10.280706 9.477077 8.637186 30 C 8.183631 9.042806 9.079150 8.294140 7.385331 31 C 11.806772 12.625467 12.648666 11.896893 11.066904 32 H 5.022105 5.272422 5.523183 5.428410 5.116986 33 H 4.326175 5.477183 6.377089 6.268830 5.258800 34 H 1.083531 2.130841 3.400322 3.887347 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904651 2.692595 37 H 7.301774 8.500308 9.179458 8.815794 7.695206 38 H 9.019526 10.118932 10.601343 10.097323 9.031129 39 H 11.084387 12.076741 12.391848 11.797255 10.820075 40 H 9.928064 10.632448 10.461341 9.592856 8.845145 41 H 7.522120 8.312517 8.234609 7.375531 6.506930 42 H 4.065621 5.020520 5.103037 4.185136 2.930818 43 H 4.462654 5.698572 6.162887 5.501402 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807226 3.606973 2.556707 1.471262 0.000000 26 C 6.024339 4.730848 3.021043 2.508260 1.401755 27 C 7.223785 5.989063 4.406319 3.777515 2.421757 28 C 7.419233 6.334518 5.220162 4.265555 2.794516 29 C 6.476099 5.552596 4.974130 3.757550 2.422311 30 C 5.109527 4.168268 3.798981 2.478794 1.402549 31 C 8.799523 7.748789 6.624681 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014924 11.361004 33 H 4.654333 5.272042 6.597485 7.208654 8.652899 34 H 3.878787 4.603135 6.249850 6.590036 7.960230 35 H 6.019942 7.085482 9.179672 8.917379 9.955655 36 H 1.085200 2.089218 4.458216 3.868044 4.927861 37 H 4.835975 3.487020 1.081745 2.240928 2.944407 38 H 6.207374 4.846078 2.715239 2.748226 2.168120 39 H 8.158205 6.877191 5.059282 4.653594 3.405199 40 H 6.957994 6.194948 5.919798 4.625527 3.406408 41 H 4.481340 3.781374 4.074397 2.669587 2.150292 42 H 2.694859 3.885129 6.084222 5.896034 7.091716 43 H 2.764672 3.472127 5.189049 5.367212 6.681828 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493412 13.745712 13.970248 12.973693 11.643830 33 H 9.498677 10.850613 11.413438 10.727873 9.359909 34 H 8.962695 10.244803 10.626497 9.803567 8.458174 35 H 11.200779 12.229392 12.146143 11.013171 9.865969 36 H 6.255103 7.328278 7.317856 6.226115 4.926088 37 H 2.887132 4.220893 5.270262 5.310333 4.321311 38 H 1.084427 2.129152 3.385708 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876278 40 H 3.877716 3.412338 2.159686 1.084519 2.147648 41 H 3.398000 3.875986 3.396085 2.145542 1.084093 42 H 8.293338 9.444765 9.557069 8.540268 7.252795 43 H 7.687987 8.939189 9.300278 8.493898 7.168916 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013299 5.238460 3.875784 0.000000 35 H 13.354633 6.164869 7.358858 4.263599 0.000000 36 H 8.635671 6.801065 5.435322 4.512439 5.832503 37 H 6.602044 10.685246 7.203747 6.999227 10.108700 38 H 4.578057 12.489794 9.224929 8.874686 11.476773 39 H 2.673830 14.627336 11.564051 11.055302 13.194947 40 H 2.675628 13.320177 11.360356 10.322350 11.135931 41 H 4.595037 10.901738 8.938396 7.911364 9.007803 42 H 10.880835 4.589657 3.830965 4.538072 6.141135 43 H 10.675104 5.132819 2.758119 4.520726 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610496 2.214444 0.000000 39 H 8.328988 4.661680 2.450518 0.000000 40 H 6.550272 6.335747 4.961975 4.307476 0.000000 41 H 4.118223 4.806569 4.304342 4.960323 2.477911 42 H 2.674513 7.057382 8.464854 10.376270 8.880131 43 H 3.312646 6.016621 7.648461 9.759226 9.028119 41 42 43 41 H 0.000000 42 H 6.517040 0.000000 43 H 6.661486 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5992238178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000075 -0.000042 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2591 1220. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000369 -0.000000084 -0.000000169 2 9 -0.000001312 0.000000898 0.000000638 3 9 0.000000107 -0.000000179 -0.000000170 4 8 -0.000000698 -0.000000117 -0.000000229 5 1 -0.000001080 0.000000187 0.000000036 6 7 -0.000001548 -0.000000524 -0.000000861 7 7 -0.000001005 -0.000000609 -0.000000742 8 7 -0.000000817 -0.000000557 -0.000000586 9 7 0.000000508 0.000000114 -0.000000047 10 7 0.000002617 0.000000185 0.000000522 11 6 -0.000001381 -0.000000468 -0.000000743 12 6 -0.000001510 -0.000000467 -0.000000701 13 6 -0.000000654 -0.000000521 -0.000000501 14 6 -0.000000404 0.000000050 -0.000000274 15 6 -0.000000500 0.000000029 0.000000202 16 6 -0.000001002 0.000000429 0.000000168 17 6 -0.000001000 0.000000794 0.000000412 18 6 -0.000000448 0.000000702 0.000000640 19 6 -0.000000421 -0.000000203 0.000000210 20 6 -0.000000268 0.000000513 0.000000087 21 6 -0.000000001 -0.000000132 -0.000000385 22 6 0.000000002 -0.000000018 0.000000250 23 6 0.000000086 -0.000000005 0.000000029 24 6 0.000000412 -0.000000100 0.000000354 25 6 0.000000974 0.000000149 0.000000156 26 6 0.000000997 0.000000081 0.000000193 27 6 0.000001428 0.000000150 0.000000309 28 6 0.000001830 0.000000067 0.000000320 29 6 0.000001750 0.000000139 0.000000407 30 6 0.000001357 0.000000011 0.000000222 31 6 0.000002167 0.000000287 0.000000781 32 1 -0.000001474 -0.000000581 -0.000000801 33 1 -0.000001484 -0.000000575 -0.000000702 34 1 -0.000001258 0.000000360 0.000000186 35 1 -0.000000702 0.000000788 0.000000737 36 1 0.000000251 0.000000015 -0.000000010 37 1 -0.000000009 -0.000000033 0.000000059 38 1 0.000000706 0.000000005 0.000000122 39 1 0.000001441 0.000000106 0.000000357 40 1 0.000002051 0.000000192 0.000000491 41 1 0.000001302 0.000000107 0.000000267 42 1 -0.000000176 -0.000000500 -0.000000562 43 1 -0.000000465 -0.000000684 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000000737 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 0.000000064 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= -4.55D-13 DEPred=-6.70D-12 R= 6.79D-02 Trust test= 6.79D-02 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00044 0.00307 0.00514 0.00611 0.00783 Eigenvalues --- 0.01138 0.01494 0.01551 0.01695 0.01795 Eigenvalues --- 0.01830 0.01835 0.01991 0.02032 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02160 0.02173 Eigenvalues --- 0.02185 0.02192 0.02202 0.02226 0.02300 Eigenvalues --- 0.02374 0.02415 0.02431 0.02488 0.02505 Eigenvalues --- 0.02567 0.04097 0.04746 0.04968 0.05447 Eigenvalues --- 0.05642 0.06320 0.06657 0.07104 0.07350 Eigenvalues --- 0.07557 0.08459 0.09368 0.11426 0.12759 Eigenvalues --- 0.14860 0.15693 0.15796 0.15915 0.15972 Eigenvalues --- 0.16002 0.16005 0.16017 0.16052 0.16112 Eigenvalues --- 0.16238 0.16440 0.18669 0.20985 0.22036 Eigenvalues --- 0.22733 0.22909 0.23080 0.23634 0.23813 Eigenvalues --- 0.23951 0.24217 0.24323 0.24778 0.25035 Eigenvalues --- 0.25181 0.25363 0.25653 0.25892 0.26293 Eigenvalues --- 0.27507 0.28282 0.31864 0.33249 0.34360 Eigenvalues --- 0.34420 0.34756 0.35006 0.35250 0.35327 Eigenvalues --- 0.35359 0.35407 0.35453 0.35598 0.35838 Eigenvalues --- 0.35877 0.36069 0.36402 0.36664 0.39823 Eigenvalues --- 0.40676 0.40903 0.41265 0.41880 0.42402 Eigenvalues --- 0.43093 0.43702 0.44921 0.45602 0.45809 Eigenvalues --- 0.46486 0.46588 0.46885 0.47158 0.48837 Eigenvalues --- 0.49698 0.50652 0.51558 0.51878 0.52190 Eigenvalues --- 0.53912 0.54174 0.54312 0.56249 0.57329 Eigenvalues --- 0.59809 0.65771 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.81366795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27010 0.72990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82749 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07377 -0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 -0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 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A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A66 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 -0.00000 0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13667 0.00000 -0.00001 0.00000 -0.00001 3.13666 D5 -2.88437 -0.00000 -0.00000 0.00000 -0.00000 -2.88437 D6 -0.78193 0.00000 -0.00000 0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 -0.00000 0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78164 0.00000 -0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 -0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41187 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.06824 D59 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08332 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07766 D72 -3.12265 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00001 -0.00000 0.00001 -3.13066 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08480 0.00000 0.00006 0.00000 0.00006 -3.08474 D80 0.05711 0.00000 0.00006 0.00000 0.00006 0.05717 D81 0.06730 0.00000 0.00006 0.00000 0.00006 0.06737 D82 -3.07397 0.00000 0.00006 0.00000 0.00006 -3.07391 D83 -3.13888 -0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13433 0.00000 0.00001 -0.00000 0.00001 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13603 0.00000 -0.00001 0.00000 -0.00001 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 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 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.906073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190614 5.354108 7.722200 2 9 0 -0.344627 7.429117 1.436362 3 9 0 2.935291 10.161328 4.811831 4 8 0 2.705971 5.928592 5.037250 5 1 0 1.759627 5.737546 4.981070 6 7 0 5.192520 6.072631 1.650334 7 7 0 4.919212 8.139593 2.530211 8 7 0 4.746492 7.191473 3.479070 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085128 9.145826 15.957052 11 6 0 5.184446 7.418035 1.456078 12 6 0 4.908887 5.969449 2.936388 13 6 0 4.399286 7.547562 4.832453 14 6 0 2.894560 7.320996 5.129491 15 6 0 2.003235 8.103128 4.109753 16 6 0 1.188528 7.401933 3.214834 17 6 0 0.434565 8.117073 2.295689 18 6 0 0.418756 9.513223 2.279191 19 6 0 1.253081 10.205484 3.141730 20 6 0 2.035533 9.495649 4.013517 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191629 7.121819 7.591971 23 6 0 1.765935 5.502188 9.344345 24 6 0 1.638474 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087276 6.426582 12.139272 27 6 0 0.738361 6.892052 13.397493 28 6 0 0.568994 8.267555 13.606991 29 6 0 0.752897 9.169315 12.548699 30 6 0 1.101207 8.693362 11.295443 31 6 0 0.208374 8.751771 14.903174 32 1 0 5.385817 7.880658 0.499116 33 1 0 4.813285 5.058844 3.509637 34 1 0 1.163273 6.319340 3.177518 35 1 0 -0.289952 10.011565 1.617427 36 1 0 2.551167 8.921209 6.593091 37 1 0 1.619596 4.619119 9.951754 38 1 0 1.218475 5.359172 11.999972 39 1 0 0.597982 6.196832 14.217710 40 1 0 0.621724 10.233147 12.713734 41 1 0 1.244639 9.382797 10.471207 42 1 0 4.654369 8.595589 4.973356 43 1 0 4.976528 6.932577 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794876 7 N 6.493144 5.423033 3.637189 4.009015 4.664710 8 N 5.283235 5.490776 3.725150 2.861209 3.645719 9 N 2.604125 7.645064 4.748376 4.206355 4.260592 10 N 9.347134 14.624120 11.591812 11.721045 11.640089 11 C 7.244799 5.529119 4.883179 4.602833 5.194131 12 C 5.538199 5.655096 4.998421 3.044360 3.761960 13 C 4.247365 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532690 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824815 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628935 2.370869 4.898540 4.858213 20 C 5.561541 4.071541 1.374772 3.771129 3.890453 21 C 2.809649 5.814797 2.875553 2.395535 2.693461 22 C 1.772502 6.664725 4.185788 2.866171 2.986577 23 C 1.683341 8.408551 6.604442 4.429058 4.369622 24 C 2.562535 8.546221 6.069023 4.898914 4.877800 25 C 3.992492 9.772815 7.075507 6.358727 6.313711 26 C 4.677401 10.844709 8.429405 7.301157 7.222650 27 C 6.056671 12.022061 9.446070 8.642535 8.556403 28 C 6.763770 12.233638 9.302718 9.136623 9.067803 29 C 6.318064 11.301189 8.099756 8.410627 8.370158 30 C 5.010538 10.044414 6.896086 7.027390 7.002976 31 C 8.187782 13.542904 10.547896 10.561477 10.485231 32 H 8.292509 5.824114 5.459491 5.620213 6.150617 33 H 4.971043 6.043237 5.590877 2.744236 3.456961 34 H 4.758281 2.556754 4.535626 2.447694 1.986686 35 H 8.069286 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204162 3.376442 3.655251 37 H 2.416026 9.179661 7.672414 5.200700 5.096880 38 H 4.386846 10.877400 8.813485 7.142576 7.049893 39 H 6.740794 12.875166 10.471427 9.423185 9.320722 40 H 7.154150 11.660855 8.233943 9.044429 9.016615 41 H 4.968123 9.379289 5.957596 6.602645 6.610195 42 H 4.912579 6.233854 2.330849 3.303515 4.067923 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654578 12.075056 16 C 4.499628 3.864047 3.573965 5.583782 12.923911 17 C 5.218655 4.490831 4.566162 6.621066 13.709896 18 C 5.917935 4.712110 5.055644 6.865626 13.692069 19 C 5.901179 4.252339 4.626228 6.160208 12.928502 20 C 5.221901 3.514924 3.597799 5.056104 12.135386 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792559 2.305603 7.773701 24 C 8.859982 8.015756 6.988510 1.337404 6.858202 25 C 10.282705 9.326123 8.353180 2.437233 5.387201 26 C 11.269256 10.485809 9.432604 3.716300 4.831590 27 C 12.589945 11.710409 10.701863 4.858516 3.508415 28 C 13.006011 11.901085 11.008370 5.060241 2.592687 29 C 12.168568 10.899018 10.105386 4.217044 3.509944 30 C 10.799778 9.576696 8.754397 2.832152 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986994 34 H 4.316015 4.223672 3.700136 5.788182 13.147776 35 H 6.750835 5.610067 6.065015 7.792652 14.367196 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153800 8.852147 7.634797 3.342288 7.711081 38 H 11.109324 10.540520 9.402660 4.075719 5.629974 39 H 13.381485 12.611303 11.554991 5.821337 3.491205 40 H 12.672840 11.249689 10.561464 4.855652 3.492996 41 H 10.215222 8.837843 8.121260 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543461 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868581 2.433044 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568577 3.622748 23 C 8.808033 7.152509 5.610282 4.727246 5.849971 24 C 9.018856 7.590066 5.664523 4.791295 5.769107 25 C 10.383948 9.015166 6.985198 6.162138 7.046379 26 C 11.484791 9.975307 8.100346 7.294058 8.253664 27 C 12.753106 11.299522 9.337664 8.555293 9.451387 28 C 13.025696 11.746392 9.601148 8.841506 9.606332 29 C 12.072773 10.950247 8.687156 7.940255 8.597436 30 C 10.729045 9.580810 7.345776 6.566465 7.266098 31 C 14.400158 13.154471 10.974210 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510024 3.769641 3.836551 2.794793 2.180940 35 H 6.059824 6.716121 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629050 7.864998 6.519947 5.672733 6.812817 38 H 11.451705 9.805108 8.141249 7.339041 8.390513 39 H 13.615661 12.079065 10.215548 9.441066 10.381690 40 H 12.469086 11.495885 9.143136 8.436062 8.970733 41 H 10.032693 9.047163 6.716803 5.958792 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805247 2.397335 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277763 3.001215 22 C 4.499334 5.668192 6.089952 5.494953 4.297065 23 C 6.443084 7.635033 8.235271 7.801054 6.666194 24 C 6.553107 7.636258 8.005419 7.403245 6.311124 25 C 7.860050 8.854166 9.104442 8.441193 7.427831 26 C 8.978149 10.008992 10.353524 9.760295 8.737634 27 C 10.205350 11.173317 11.427568 10.790016 9.824478 28 C 10.446532 11.313101 11.397074 10.665140 9.782315 29 C 9.509702 10.311777 10.280696 9.477072 8.637185 30 C 8.183621 9.042792 9.079136 8.294131 7.385328 31 C 11.806780 12.625477 12.648676 11.896901 11.066910 32 H 5.022105 5.272424 5.523190 5.428419 5.116992 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887347 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301778 8.500313 9.179461 8.815795 7.695207 38 H 9.019558 10.118974 10.601381 10.097346 9.031140 39 H 11.084416 12.076779 12.391884 11.797278 10.820087 40 H 9.928048 10.632424 10.461317 9.592843 8.845141 41 H 7.522096 8.312483 8.234575 7.375508 6.506920 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501403 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597478 7.208647 8.652892 34 H 3.878788 4.603139 6.249856 6.590042 7.960237 35 H 6.019941 7.085482 9.179674 8.917383 9.955661 36 H 1.085200 2.089218 4.458216 3.868044 4.927862 37 H 4.835975 3.487020 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653593 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091713 43 H 2.764671 3.472124 5.189042 5.367204 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493399 13.745701 13.970248 12.973705 11.643841 33 H 9.498655 10.850592 11.413430 10.727878 9.359915 34 H 8.962718 10.244824 10.626505 9.803560 8.458164 35 H 11.200808 12.229421 12.146152 11.013157 9.865951 36 H 6.255099 7.328276 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159099 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293316 9.444747 9.557068 8.540285 7.252814 43 H 7.687955 8.939161 9.300270 8.493911 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831820 4.165772 0.000000 34 H 12.013308 5.238457 3.875789 0.000000 35 H 13.354643 6.164879 7.358867 4.263599 0.000000 36 H 8.635674 6.801067 5.435322 4.512440 5.832501 37 H 6.602039 10.685243 7.203741 6.999233 10.108702 38 H 4.578058 12.489769 9.224893 8.874721 11.476818 39 H 2.673830 14.627318 11.564022 11.055333 13.194989 40 H 2.675627 13.320198 11.360369 10.322334 11.135901 41 H 4.595037 10.901760 8.938415 7.911340 9.007761 42 H 10.880834 4.589658 3.830965 4.538072 6.141136 43 H 10.675097 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464816 10.376241 8.880162 43 H 3.312645 6.016616 7.648407 9.759185 9.028148 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661525 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990439425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3177 3056. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000000072 -0.000000163 2 9 -0.000001348 0.000000873 0.000000644 3 9 0.000000119 -0.000000128 -0.000000111 4 8 -0.000000825 -0.000000076 -0.000000195 5 1 -0.000000978 0.000000174 0.000000032 6 7 -0.000001663 -0.000000529 -0.000000802 7 7 -0.000000928 -0.000000529 -0.000000658 8 7 -0.000000951 -0.000000487 -0.000000612 9 7 0.000000467 0.000000114 0.000000080 10 7 0.000002599 0.000000212 0.000000592 11 6 -0.000001372 -0.000000572 -0.000000744 12 6 -0.000001360 -0.000000539 -0.000000762 13 6 -0.000000526 -0.000000488 -0.000000578 14 6 -0.000000450 -0.000000105 -0.000000264 15 6 -0.000000610 0.000000209 0.000000004 16 6 -0.000000970 0.000000374 0.000000228 17 6 -0.000000974 0.000000694 0.000000431 18 6 -0.000000538 0.000000794 0.000000612 19 6 -0.000000337 -0.000000130 0.000000258 20 6 -0.000000271 0.000000348 0.000000065 21 6 -0.000000009 -0.000000050 -0.000000190 22 6 0.000000027 -0.000000095 0.000000045 23 6 0.000000055 0.000000001 0.000000091 24 6 0.000000498 -0.000000079 0.000000173 25 6 0.000000944 0.000000082 0.000000207 26 6 0.000000974 0.000000064 0.000000234 27 6 0.000001406 0.000000082 0.000000306 28 6 0.000001802 0.000000136 0.000000417 29 6 0.000001784 0.000000148 0.000000387 30 6 0.000001357 0.000000103 0.000000289 31 6 0.000002226 0.000000204 0.000000578 32 1 -0.000001492 -0.000000563 -0.000000768 33 1 -0.000001466 -0.000000549 -0.000000732 34 1 -0.000001224 0.000000388 0.000000194 35 1 -0.000000664 0.000000790 0.000000719 36 1 0.000000252 -0.000000024 -0.000000031 37 1 -0.000000006 0.000000003 0.000000030 38 1 0.000000682 0.000000036 0.000000141 39 1 0.000001431 0.000000111 0.000000333 40 1 0.000002075 0.000000177 0.000000482 41 1 0.000001319 0.000000097 0.000000287 42 1 -0.000000222 -0.000000534 -0.000000560 43 1 -0.000000493 -0.000000665 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000040 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= -8.19D-12 DEPred=-1.91D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00036 0.00332 0.00515 0.00631 0.00790 Eigenvalues --- 0.01139 0.01500 0.01545 0.01698 0.01800 Eigenvalues --- 0.01823 0.01850 0.01982 0.02039 0.02066 Eigenvalues --- 0.02080 0.02127 0.02133 0.02158 0.02173 Eigenvalues --- 0.02185 0.02193 0.02202 0.02224 0.02299 Eigenvalues --- 0.02379 0.02419 0.02432 0.02490 0.02503 Eigenvalues --- 0.02560 0.04097 0.04751 0.04978 0.05443 Eigenvalues --- 0.05647 0.06303 0.06663 0.07171 0.07366 Eigenvalues --- 0.07560 0.08458 0.09370 0.11530 0.12762 Eigenvalues --- 0.14923 0.15689 0.15821 0.15913 0.15968 Eigenvalues --- 0.16003 0.16005 0.16013 0.16050 0.16110 Eigenvalues --- 0.16228 0.16427 0.18722 0.20947 0.22036 Eigenvalues --- 0.22740 0.22916 0.23085 0.23615 0.23807 Eigenvalues --- 0.23952 0.24227 0.24326 0.24795 0.25018 Eigenvalues --- 0.25173 0.25367 0.25659 0.25895 0.26298 Eigenvalues --- 0.27525 0.28339 0.31846 0.33482 0.34353 Eigenvalues --- 0.34388 0.34704 0.35006 0.35247 0.35327 Eigenvalues --- 0.35359 0.35403 0.35453 0.35597 0.35840 Eigenvalues --- 0.35878 0.36098 0.36367 0.36540 0.39799 Eigenvalues --- 0.40427 0.40827 0.41195 0.41886 0.42406 Eigenvalues --- 0.43096 0.43827 0.44965 0.45620 0.45786 Eigenvalues --- 0.46423 0.46589 0.46884 0.47194 0.48813 Eigenvalues --- 0.49621 0.50721 0.51516 0.51761 0.52174 Eigenvalues --- 0.53855 0.54070 0.54304 0.56236 0.57281 Eigenvalues --- 0.59860 0.66205 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.14717480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80189 0.19811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 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2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 -0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 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0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 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 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.732181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354107 7.722201 2 9 0 -0.344631 7.429113 1.436368 3 9 0 2.935291 10.161328 4.811830 4 8 0 2.705976 5.928591 5.037250 5 1 0 1.759632 5.737544 4.981073 6 7 0 5.192519 6.072635 1.650330 7 7 0 4.919211 8.139596 2.530209 8 7 0 4.746493 7.191475 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145829 15.957049 11 6 0 5.184444 7.418039 1.456075 12 6 0 4.908888 5.969452 2.936385 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320996 5.129491 15 6 0 2.003236 8.103127 4.109754 16 6 0 1.188527 7.401931 3.214838 17 6 0 0.434562 8.117069 2.295694 18 6 0 0.418751 9.513219 2.279196 19 6 0 1.253077 10.205481 3.141733 20 6 0 2.035532 9.495648 4.013519 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074008 26 6 0 1.087263 6.426581 12.139269 27 6 0 0.738345 6.892052 13.397489 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752908 9.169317 12.548700 30 6 0 1.101220 8.693363 11.295445 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385813 7.880663 0.499113 33 1 0 4.813289 5.058847 3.509633 34 1 0 1.163273 6.319337 3.177522 35 1 0 -0.289960 10.011560 1.617433 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951756 38 1 0 1.218450 5.359170 11.999968 39 1 0 0.597956 6.196832 14.217704 40 1 0 0.621744 10.233150 12.713736 41 1 0 1.244662 9.382798 10.471211 42 1 0 4.654370 8.595591 4.973354 43 1 0 4.976532 6.932578 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704896 5.639820 4.204149 4.794877 7 N 6.493146 5.423035 3.637187 4.009015 4.664711 8 N 5.283237 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591812 11.721046 11.640087 11 C 7.244801 5.529121 4.883177 4.602833 5.194132 12 C 5.538201 5.655097 4.998420 3.044360 3.761961 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875555 2.395535 2.693460 22 C 1.772503 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429060 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877799 25 C 3.992492 9.772809 7.075508 6.358728 6.313709 26 C 4.677402 10.844699 8.429407 7.301158 7.222647 27 C 6.056671 12.022050 9.446072 8.642536 8.556400 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301186 8.099755 8.410627 8.370157 30 C 5.010538 10.044412 6.896086 7.027390 7.002975 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292511 5.824116 5.459489 5.620213 6.150619 33 H 4.971046 6.043238 5.590877 2.744236 3.456961 34 H 4.758280 2.556754 4.535626 2.447694 1.986687 35 H 8.069284 2.589365 4.541898 6.110762 5.812238 36 H 3.758869 6.099492 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200702 5.096879 38 H 4.386847 10.877386 8.813489 7.142578 7.049889 39 H 6.740795 12.875152 10.471429 9.423186 9.320718 40 H 7.154150 11.660855 8.233941 9.044429 9.016615 41 H 4.968123 9.379292 5.957595 6.602645 6.610196 42 H 4.912580 6.233856 2.330848 3.303515 4.067923 43 H 3.882250 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555717 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654576 12.075053 16 C 4.499629 3.864048 3.573966 5.583779 12.923906 17 C 5.218655 4.490833 4.566163 6.621063 13.709889 18 C 5.917935 4.712111 5.055644 6.865623 13.692061 19 C 5.901178 4.252338 4.626227 6.160206 12.928496 20 C 5.221900 3.514923 3.597799 5.056103 12.135383 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792561 2.305603 7.773702 24 C 8.859984 8.015758 6.988513 1.337405 6.858202 25 C 10.282708 9.326124 8.353182 2.437233 5.387201 26 C 11.269261 10.485814 9.432610 3.716301 4.831590 27 C 12.589950 11.710413 10.701868 4.858516 3.508415 28 C 13.006013 11.901086 11.008372 5.060241 2.592687 29 C 12.168568 10.899016 10.105385 4.217043 3.509945 30 C 10.799777 9.576694 8.754395 2.832152 4.831430 31 C 14.410320 13.253565 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573030 13.986998 34 H 4.316017 4.223674 3.700138 5.788180 13.147771 35 H 6.750836 5.610068 6.065016 7.792648 14.367185 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153803 8.852149 7.634799 3.342289 7.711082 38 H 11.109332 10.540528 9.402668 4.075720 5.629974 39 H 13.381492 12.611309 11.554998 5.821337 3.491205 40 H 12.672838 11.249685 10.561460 4.855651 3.492996 41 H 10.215219 8.837838 8.121255 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768936 11.975275 43 H 3.976755 3.231227 2.076993 4.543464 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563988 0.000000 16 C 4.365874 3.996326 3.598177 2.565738 1.398679 17 C 4.873908 5.004233 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121289 4.365739 2.801767 19 C 5.105578 5.599202 4.452157 3.868581 2.433043 20 C 4.557699 4.674446 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568578 3.622747 23 C 8.808036 7.152513 5.610284 4.727247 5.849970 24 C 9.018858 7.590069 5.664525 4.791295 5.769106 25 C 10.383950 9.015169 6.985200 6.162139 7.046377 26 C 11.484796 9.975313 8.100352 7.294059 8.253661 27 C 12.753111 11.299528 9.337670 8.555294 9.451384 28 C 13.025698 11.746395 9.601150 8.841506 9.606329 29 C 12.072772 10.950247 8.687155 7.940254 8.597434 30 C 10.729044 9.580810 7.345774 6.566465 7.266097 31 C 14.400159 13.154474 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510026 3.769642 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196505 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865001 6.519949 5.672734 6.812817 38 H 11.451713 9.805117 8.141259 7.339044 8.390510 39 H 13.615667 12.079073 10.215555 9.441068 10.381687 40 H 12.469083 11.495883 9.143132 8.436061 8.970731 41 H 10.032689 9.047160 6.716798 5.958790 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001214 22 C 4.499332 5.668191 6.089951 5.494951 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427830 26 C 8.978143 10.008983 10.353516 9.760289 8.737632 27 C 10.205343 11.173308 11.427559 10.790009 9.824475 28 C 10.446528 11.313095 11.397067 10.665135 9.782312 29 C 9.509700 10.311774 10.280692 9.477069 8.637183 30 C 8.183620 9.042791 9.079134 8.294130 7.385327 31 C 11.806775 12.625471 12.648669 11.896895 11.066906 32 H 5.022106 5.272426 5.523191 5.428418 5.116991 33 H 4.326181 5.477191 6.377098 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692594 37 H 7.301777 8.500310 9.179459 8.815793 7.695207 38 H 9.019550 10.118964 10.601371 10.097339 9.031138 39 H 11.084408 12.076768 12.391873 11.797270 10.820084 40 H 9.928047 10.632424 10.461316 9.592841 8.845139 41 H 7.522097 8.312485 8.234577 7.375509 6.506920 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361003 33 H 4.654333 5.272041 6.597482 7.208651 8.652895 34 H 3.878787 4.603137 6.249854 6.590040 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084222 5.896033 7.091715 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493403 13.745705 13.970249 12.973703 11.643839 33 H 9.498662 10.850599 11.413434 10.727878 9.359916 34 H 8.962712 10.244818 10.626501 9.803558 8.458163 35 H 11.200797 12.229409 12.146143 11.013152 9.865948 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557069 8.540283 7.252811 43 H 7.687964 8.939170 9.300274 8.493911 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831824 4.165772 0.000000 34 H 12.013303 5.238459 3.875790 0.000000 35 H 13.354633 6.164881 7.358868 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832500 37 H 6.602041 10.685245 7.203745 6.999231 10.108699 38 H 4.578058 12.489776 9.224903 8.874713 11.476805 39 H 2.673830 14.627323 11.564031 11.055325 13.194975 40 H 2.675628 13.320194 11.360368 10.322333 11.135899 41 H 4.595037 10.901756 8.938412 7.911341 9.007763 42 H 10.880836 4.589658 3.830965 4.538073 6.141138 43 H 10.675101 5.132820 2.758118 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464825 10.376249 8.880157 43 H 3.312646 6.016619 7.648421 9.759196 9.028144 41 42 43 41 H 0.000000 42 H 6.517073 0.000000 43 H 6.661519 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149015 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989968479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2848 1376. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2587 1765. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000371 -0.000000019 -0.000000062 2 9 -0.000001395 0.000000807 0.000000576 3 9 0.000000169 -0.000000087 -0.000000047 4 8 -0.000000906 -0.000000046 -0.000000198 5 1 -0.000000905 0.000000171 0.000000022 6 7 -0.000001651 -0.000000568 -0.000000813 7 7 -0.000000939 -0.000000529 -0.000000629 8 7 -0.000000930 -0.000000509 -0.000000687 9 7 0.000000497 -0.000000063 0.000000071 10 7 0.000002601 0.000000209 0.000000592 11 6 -0.000001372 -0.000000541 -0.000000733 12 6 -0.000001387 -0.000000526 -0.000000695 13 6 -0.000000509 -0.000000476 -0.000000535 14 6 -0.000000535 -0.000000117 -0.000000164 15 6 -0.000000531 0.000000104 0.000000084 16 6 -0.000000914 0.000000394 0.000000246 17 6 -0.000000995 0.000000577 0.000000461 18 6 -0.000000695 0.000000527 0.000000449 19 6 -0.000000232 0.000000632 0.000000345 20 6 -0.000000246 -0.000000004 0.000000101 21 6 -0.000000065 -0.000000099 -0.000000010 22 6 0.000000059 0.000000007 -0.000000049 23 6 0.000000083 0.000000004 -0.000000030 24 6 0.000000509 0.000000102 0.000000044 25 6 0.000000942 0.000000065 0.000000218 26 6 0.000000997 0.000000071 0.000000193 27 6 0.000001417 0.000000064 0.000000323 28 6 0.000001817 0.000000117 0.000000364 29 6 0.000001772 0.000000174 0.000000361 30 6 0.000001346 0.000000077 0.000000286 31 6 0.000002212 0.000000224 0.000000622 32 1 -0.000001490 -0.000000559 -0.000000777 33 1 -0.000001462 -0.000000528 -0.000000747 34 1 -0.000001231 0.000000400 0.000000200 35 1 -0.000000698 0.000000827 0.000000671 36 1 0.000000257 -0.000000120 -0.000000048 37 1 0.000000001 0.000000026 0.000000014 38 1 0.000000691 0.000000050 0.000000151 39 1 0.000001440 0.000000115 0.000000340 40 1 0.000002066 0.000000166 0.000000484 41 1 0.000001306 0.000000088 0.000000303 42 1 -0.000000219 -0.000000563 -0.000000574 43 1 -0.000000507 -0.000000642 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000026 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= -4.09D-12 DEPred=-1.73D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00041 0.00314 0.00515 0.00609 0.00789 Eigenvalues --- 0.01130 0.01494 0.01546 0.01694 0.01798 Eigenvalues --- 0.01824 0.01835 0.01990 0.02037 0.02066 Eigenvalues --- 0.02079 0.02127 0.02133 0.02162 0.02173 Eigenvalues --- 0.02185 0.02192 0.02202 0.02226 0.02300 Eigenvalues --- 0.02379 0.02413 0.02433 0.02488 0.02505 Eigenvalues --- 0.02567 0.04115 0.04760 0.04965 0.05453 Eigenvalues --- 0.05653 0.06303 0.06655 0.07098 0.07352 Eigenvalues --- 0.07566 0.08458 0.09380 0.11482 0.12759 Eigenvalues --- 0.14847 0.15689 0.15814 0.15917 0.15968 Eigenvalues --- 0.16002 0.16005 0.16019 0.16051 0.16115 Eigenvalues --- 0.16231 0.16415 0.18659 0.21065 0.22037 Eigenvalues --- 0.22738 0.22927 0.23075 0.23648 0.23812 Eigenvalues --- 0.23960 0.24225 0.24331 0.24791 0.25026 Eigenvalues --- 0.25180 0.25369 0.25660 0.25896 0.26319 Eigenvalues --- 0.27534 0.28344 0.31841 0.33485 0.34365 Eigenvalues --- 0.34425 0.34688 0.35004 0.35248 0.35327 Eigenvalues --- 0.35359 0.35407 0.35454 0.35598 0.35840 Eigenvalues --- 0.35879 0.36101 0.36390 0.36464 0.39770 Eigenvalues --- 0.40527 0.41018 0.41236 0.41895 0.42400 Eigenvalues --- 0.43072 0.43728 0.44893 0.45592 0.45767 Eigenvalues --- 0.46510 0.46595 0.46899 0.47184 0.48818 Eigenvalues --- 0.49639 0.50620 0.51535 0.51788 0.52177 Eigenvalues --- 0.53841 0.54074 0.54307 0.56310 0.57248 Eigenvalues --- 0.59865 0.66292 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.28118494D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33865 0.66135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 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0.00175 D4 3.13666 0.00000 -0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 -0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 -0.00000 0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 -0.00000 0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 0.00000 -0.33476 D22 -2.41188 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-0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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=-1.641715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354107 7.722201 2 9 0 -0.344628 7.429116 1.436363 3 9 0 2.935291 10.161328 4.811831 4 8 0 2.705973 5.928592 5.037250 5 1 0 1.759628 5.737545 4.981072 6 7 0 5.192519 6.072633 1.650333 7 7 0 4.919212 8.139594 2.530211 8 7 0 4.746492 7.191474 3.479069 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085130 9.145827 15.957051 11 6 0 5.184445 7.418036 1.456077 12 6 0 4.908887 5.969450 2.936387 13 6 0 4.399287 7.547562 4.832453 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003235 8.103128 4.109753 16 6 0 1.188527 7.401932 3.214835 17 6 0 0.434564 8.117072 2.295690 18 6 0 0.418754 9.513222 2.279192 19 6 0 1.253079 10.205483 3.141731 20 6 0 2.035533 9.495649 4.013518 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191631 7.121819 7.591971 23 6 0 1.765937 5.502187 9.344346 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087272 6.426582 12.139272 27 6 0 0.738356 6.892052 13.397492 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752900 9.169316 12.548699 30 6 0 1.101211 8.693362 11.295444 31 6 0 0.208373 8.751772 14.903173 32 1 0 5.385816 7.880660 0.499116 33 1 0 4.813286 5.058845 3.509636 34 1 0 1.163273 6.319339 3.177519 35 1 0 -0.289955 10.011563 1.617429 36 1 0 2.551167 8.921209 6.593091 37 1 0 1.619598 4.619118 9.951755 38 1 0 1.218467 5.359171 11.999971 39 1 0 0.597974 6.196832 14.217708 40 1 0 0.621730 10.233148 12.713734 41 1 0 1.244646 9.382797 10.471209 42 1 0 4.654369 8.595590 4.973356 43 1 0 4.976529 6.932577 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811408 5.704895 5.639821 4.204149 4.794877 7 N 6.493145 5.423033 3.637188 4.009015 4.664711 8 N 5.283236 5.490776 3.725149 2.861209 3.645720 9 N 2.604125 7.645063 4.748377 4.206355 4.260591 10 N 9.347135 14.624118 11.591813 11.721046 11.640088 11 C 7.244800 5.529119 4.883178 4.602833 5.194132 12 C 5.538200 5.655096 4.998421 3.044360 3.761960 13 C 4.247365 5.835424 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664724 4.185789 2.866172 2.986576 23 C 1.683341 8.408551 6.604444 4.429059 4.369622 24 C 2.562535 8.546220 6.069024 4.898915 4.877800 25 C 3.992492 9.772814 7.075508 6.358728 6.313710 26 C 4.677402 10.844706 8.429406 7.301157 7.222649 27 C 6.056671 12.022058 9.446071 8.642535 8.556402 28 C 6.763771 12.233636 9.302718 9.136623 9.067802 29 C 6.318064 11.301189 8.099756 8.410627 8.370157 30 C 5.010538 10.044413 6.896087 7.027390 7.002975 31 C 8.187783 13.542902 10.547897 10.561477 10.485230 32 H 8.292510 5.824115 5.459490 5.620213 6.150618 33 H 4.971044 6.043237 5.590877 2.744236 3.456961 34 H 4.758281 2.556754 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204163 3.376443 3.655250 37 H 2.416027 9.179661 7.672416 5.200701 5.096880 38 H 4.386847 10.877396 8.813487 7.142577 7.049892 39 H 6.740795 12.875162 10.471428 9.423186 9.320721 40 H 7.154150 11.660855 8.233942 9.044429 9.016614 41 H 4.968123 9.379290 5.957596 6.602645 6.610194 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936250 6.025496 0.000000 10 N 15.555716 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654578 12.075055 16 C 4.499629 3.864047 3.573965 5.583781 12.923910 17 C 5.218655 4.490832 4.566163 6.621066 13.709894 18 C 5.917935 4.712110 5.055644 6.865625 13.692067 19 C 5.901178 4.252338 4.626228 6.160208 12.928500 20 C 5.221900 3.514923 3.597799 5.056104 12.135385 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015757 6.988511 1.337405 6.858202 25 C 10.282706 9.326123 8.353181 2.437233 5.387201 26 C 11.269258 10.485811 9.432606 3.716300 4.831590 27 C 12.589947 11.710411 10.701865 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168568 10.899017 10.105386 4.217043 3.509945 30 C 10.799777 9.576696 8.754396 2.832152 4.831430 31 C 14.410319 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986996 34 H 4.316015 4.223673 3.700136 5.788182 13.147775 35 H 6.750835 5.610068 6.065015 7.792651 14.367192 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153802 8.852148 7.634798 3.342289 7.711082 38 H 11.109327 10.540523 9.402663 4.075720 5.629974 39 H 13.381487 12.611305 11.554994 5.821337 3.491205 40 H 12.672839 11.249688 10.561462 4.855651 3.492996 41 H 10.215221 8.837841 8.121258 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543462 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741153 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152511 5.610283 4.727247 5.849971 24 C 9.018857 7.590067 5.664524 4.791295 5.769107 25 C 10.383949 9.015167 6.985199 6.162139 7.046379 26 C 11.484793 9.975309 8.100348 7.294059 8.253663 27 C 12.753108 11.299524 9.337666 8.555294 9.451387 28 C 13.025697 11.746393 9.601148 8.841506 9.606331 29 C 12.072772 10.950247 8.687156 7.940254 8.597436 30 C 10.729045 9.580810 7.345775 6.566465 7.266098 31 C 14.400158 13.154472 10.974211 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864999 6.519947 5.672734 6.812818 38 H 11.451708 9.805111 8.141253 7.339043 8.390513 39 H 13.615664 12.079068 10.215551 9.441067 10.381689 40 H 12.469085 11.495885 9.143134 8.436062 8.970732 41 H 10.032692 9.047162 6.716801 5.958791 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499334 5.668192 6.089952 5.494952 4.297065 23 C 6.443085 7.635033 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005418 7.403244 6.311124 25 C 7.860049 8.854165 9.104441 8.441192 7.427831 26 C 8.978147 10.008990 10.353522 9.760293 8.737634 27 C 10.205348 11.173314 11.427566 10.790014 9.824477 28 C 10.446531 11.313099 11.397072 10.665139 9.782314 29 C 9.509702 10.311777 10.280695 9.477071 8.637185 30 C 8.183621 9.042792 9.079136 8.294131 7.385328 31 C 11.806779 12.625475 12.648674 11.896899 11.066909 32 H 5.022105 5.272425 5.523191 5.428419 5.116992 33 H 4.326181 5.477191 6.377097 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301779 8.500313 9.179461 8.815795 7.695208 38 H 9.019556 10.118972 10.601378 10.097344 9.031140 39 H 11.084414 12.076776 12.391881 11.797276 10.820086 40 H 9.928048 10.632424 10.461317 9.592842 8.845141 41 H 7.522096 8.312484 8.234576 7.375509 6.506920 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361003 33 H 4.654333 5.272040 6.597479 7.208649 8.652893 34 H 3.878788 4.603138 6.249856 6.590042 7.960236 35 H 6.019940 7.085482 9.179674 8.917382 9.955660 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091714 43 H 2.764671 3.472124 5.189043 5.367206 6.681821 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745703 13.970249 12.973704 11.643841 33 H 9.498658 10.850595 11.413431 10.727878 9.359916 34 H 8.962716 10.244823 10.626504 9.803560 8.458164 35 H 11.200805 12.229418 12.146149 11.013155 9.865950 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444748 9.557068 8.540284 7.252812 43 H 7.687958 8.939164 9.300271 8.493911 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013306 5.238457 3.875789 0.000000 35 H 13.354640 6.164880 7.358867 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832501 37 H 6.602040 10.685244 7.203742 6.999233 10.108702 38 H 4.578058 12.489771 9.224897 8.874719 11.476815 39 H 2.673830 14.627320 11.564026 11.055331 13.194985 40 H 2.675628 13.320196 11.360369 10.322334 11.135900 41 H 4.595037 10.901759 8.938414 7.911340 9.007761 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675098 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464819 10.376244 8.880160 43 H 3.312646 6.016617 7.648412 9.759188 9.028146 41 42 43 41 H 0.000000 42 H 6.517077 0.000000 43 H 6.661523 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989874835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000357 -0.000000031 -0.000000104 2 9 -0.000001380 0.000000832 0.000000603 3 9 0.000000150 -0.000000107 -0.000000077 4 8 -0.000000875 -0.000000048 -0.000000198 5 1 -0.000000931 0.000000174 0.000000030 6 7 -0.000001661 -0.000000558 -0.000000802 7 7 -0.000000932 -0.000000521 -0.000000643 8 7 -0.000000936 -0.000000514 -0.000000664 9 7 0.000000483 0.000000018 0.000000079 10 7 0.000002595 0.000000216 0.000000609 11 6 -0.000001373 -0.000000546 -0.000000741 12 6 -0.000001374 -0.000000535 -0.000000715 13 6 -0.000000517 -0.000000484 -0.000000543 14 6 -0.000000489 -0.000000144 -0.000000213 15 6 -0.000000559 0.000000168 0.000000060 16 6 -0.000000951 0.000000376 0.000000225 17 6 -0.000000979 0.000000621 0.000000451 18 6 -0.000000628 0.000000663 0.000000519 19 6 -0.000000261 0.000000271 0.000000327 20 6 -0.000000270 0.000000177 0.000000068 21 6 -0.000000041 -0.000000068 -0.000000082 22 6 0.000000046 -0.000000051 -0.000000019 23 6 0.000000068 0.000000008 0.000000029 24 6 0.000000502 0.000000014 0.000000097 25 6 0.000000947 0.000000066 0.000000213 26 6 0.000000987 0.000000070 0.000000223 27 6 0.000001408 0.000000114 0.000000324 28 6 0.000001804 0.000000139 0.000000405 29 6 0.000001766 0.000000138 0.000000411 30 6 0.000001343 0.000000099 0.000000303 31 6 0.000002242 0.000000182 0.000000515 32 1 -0.000001491 -0.000000559 -0.000000776 33 1 -0.000001462 -0.000000531 -0.000000745 34 1 -0.000001228 0.000000393 0.000000197 35 1 -0.000000689 0.000000809 0.000000692 36 1 0.000000255 -0.000000077 -0.000000042 37 1 -0.000000002 0.000000016 0.000000022 38 1 0.000000680 0.000000040 0.000000143 39 1 0.000001430 0.000000113 0.000000327 40 1 0.000002081 0.000000160 0.000000478 41 1 0.000001321 0.000000094 0.000000294 42 1 -0.000000221 -0.000000548 -0.000000568 43 1 -0.000000504 -0.000000649 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000008 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 104 DE= -3.09D-11 DEPred=-1.64D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00037 0.00332 0.00514 0.00634 0.00791 Eigenvalues --- 0.01137 0.01499 0.01547 0.01697 0.01800 Eigenvalues --- 0.01824 0.01851 0.01982 0.02039 0.02066 Eigenvalues --- 0.02080 0.02127 0.02133 0.02159 0.02173 Eigenvalues --- 0.02185 0.02193 0.02202 0.02224 0.02300 Eigenvalues --- 0.02381 0.02419 0.02435 0.02489 0.02503 Eigenvalues --- 0.02564 0.04122 0.04758 0.04970 0.05453 Eigenvalues --- 0.05644 0.06293 0.06661 0.07151 0.07355 Eigenvalues --- 0.07552 0.08459 0.09373 0.11523 0.12763 Eigenvalues --- 0.14946 0.15681 0.15817 0.15918 0.15969 Eigenvalues --- 0.16003 0.16006 0.16014 0.16050 0.16114 Eigenvalues --- 0.16224 0.16429 0.18748 0.21032 0.22037 Eigenvalues --- 0.22743 0.22912 0.23079 0.23642 0.23812 Eigenvalues --- 0.23939 0.24223 0.24338 0.24792 0.25017 Eigenvalues --- 0.25177 0.25370 0.25662 0.25898 0.26343 Eigenvalues --- 0.27546 0.28354 0.31829 0.33446 0.34340 Eigenvalues --- 0.34403 0.34660 0.35004 0.35246 0.35328 Eigenvalues --- 0.35359 0.35405 0.35454 0.35596 0.35841 Eigenvalues --- 0.35879 0.36098 0.36341 0.36454 0.39735 Eigenvalues --- 0.40353 0.40899 0.41211 0.41885 0.42403 Eigenvalues --- 0.43103 0.43755 0.44937 0.45610 0.45763 Eigenvalues --- 0.46432 0.46590 0.46896 0.47201 0.48791 Eigenvalues --- 0.49575 0.50657 0.51528 0.51614 0.52163 Eigenvalues --- 0.53795 0.53993 0.54308 0.56251 0.57209 Eigenvalues --- 0.59869 0.66294 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.59691204D-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: 0.79168 0.20832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 -0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 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A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 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0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 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=-1.312457D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190618 5.354107 7.722201 2 9 0 -0.344630 7.429115 1.436367 3 9 0 2.935292 10.161328 4.811830 4 8 0 2.705974 5.928591 5.037250 5 1 0 1.759630 5.737545 4.981072 6 7 0 5.192519 6.072634 1.650331 7 7 0 4.919211 8.139594 2.530210 8 7 0 4.746493 7.191474 3.479068 9 7 0 1.871255 7.726627 8.747201 10 7 0 -0.085132 9.145828 15.957050 11 6 0 5.184444 7.418037 1.456075 12 6 0 4.908888 5.969450 2.936386 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894562 7.320996 5.129491 15 6 0 2.003236 8.103127 4.109754 16 6 0 1.188527 7.401932 3.214837 17 6 0 0.434563 8.117071 2.295693 18 6 0 0.418753 9.513221 2.279195 19 6 0 1.253079 10.205482 3.141732 20 6 0 2.035534 9.495648 4.013518 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191632 7.121819 7.591972 23 6 0 1.765938 5.502187 9.344346 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087270 6.426582 12.139271 27 6 0 0.738353 6.892052 13.397491 28 6 0 0.568992 8.267556 13.606989 29 6 0 0.752901 9.169316 12.548699 30 6 0 1.101213 8.693362 11.295444 31 6 0 0.208371 8.751773 14.903172 32 1 0 5.385814 7.880661 0.499114 33 1 0 4.813287 5.058846 3.509634 34 1 0 1.163273 6.319338 3.177521 35 1 0 -0.289957 10.011563 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619599 4.619118 9.951755 38 1 0 1.218463 5.359171 11.999970 39 1 0 0.597968 6.196833 14.217707 40 1 0 0.621733 10.233149 12.713734 41 1 0 1.244650 9.382797 10.471209 42 1 0 4.654370 8.595590 4.973355 43 1 0 4.976531 6.932577 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704896 5.639820 4.204149 4.794877 7 N 6.493145 5.423034 3.637188 4.009015 4.664710 8 N 5.283236 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624113 11.591813 11.721046 11.640087 11 C 7.244800 5.529120 4.883177 4.602833 5.194132 12 C 5.538200 5.655097 4.998420 3.044360 3.761960 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532690 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824815 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986576 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069025 4.898915 4.877799 25 C 3.992492 9.772811 7.075508 6.358728 6.313709 26 C 4.677402 10.844702 8.429407 7.301157 7.222648 27 C 6.056671 12.022054 9.446072 8.642535 8.556401 28 C 6.763771 12.233632 9.302718 9.136623 9.067802 29 C 6.318064 11.301186 8.099756 8.410627 8.370157 30 C 5.010538 10.044411 6.896087 7.027390 7.002975 31 C 8.187783 13.542898 10.547897 10.561477 10.485230 32 H 8.292511 5.824116 5.459489 5.620213 6.150618 33 H 4.971045 6.043238 5.590877 2.744237 3.456961 34 H 4.758280 2.556754 4.535626 2.447694 1.986687 35 H 8.069284 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096879 38 H 4.386847 10.877392 8.813488 7.142577 7.049891 39 H 6.740795 12.875157 10.471428 9.423186 9.320720 40 H 7.154150 11.660853 8.233942 9.044429 9.016614 41 H 4.968123 9.379289 5.957596 6.602645 6.610195 42 H 4.912580 6.233855 2.330848 3.303515 4.067923 43 H 3.882250 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555717 14.364400 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302703 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654577 12.075054 16 C 4.499629 3.864048 3.573966 5.583780 12.923907 17 C 5.218655 4.490833 4.566163 6.621064 13.709891 18 C 5.917935 4.712111 5.055644 6.865623 13.692063 19 C 5.901178 4.252338 4.626228 6.160206 12.928497 20 C 5.221900 3.514923 3.597799 5.056103 12.135384 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441844 7.958109 6.792561 2.305603 7.773701 24 C 8.859984 8.015757 6.988512 1.337405 6.858202 25 C 10.282707 9.326124 8.353182 2.437233 5.387201 26 C 11.269259 10.485812 9.432607 3.716300 4.831590 27 C 12.589948 11.710412 10.701866 4.858516 3.508415 28 C 13.006013 11.901085 11.008372 5.060241 2.592687 29 C 12.168569 10.899018 10.105386 4.217043 3.509945 30 C 10.799778 9.576696 8.754397 2.832152 4.831430 31 C 14.410320 13.253565 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573029 13.986997 34 H 4.316016 4.223674 3.700137 5.788180 13.147772 35 H 6.750836 5.610068 6.065016 7.792649 14.367188 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153803 8.852149 7.634799 3.342289 7.711082 38 H 11.109329 10.540525 9.402665 4.075720 5.629974 39 H 13.381489 12.611306 11.554996 5.821337 3.491205 40 H 12.672840 11.249687 10.561462 4.855651 3.492996 41 H 10.215221 8.837841 8.121258 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975275 43 H 3.976755 3.231227 2.076993 4.543464 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365874 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004233 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121289 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557699 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622747 23 C 8.808035 7.152512 5.610284 4.727247 5.849970 24 C 9.018858 7.590068 5.664524 4.791295 5.769106 25 C 10.383949 9.015168 6.985200 6.162139 7.046378 26 C 11.484794 9.975311 8.100350 7.294059 8.253662 27 C 12.753109 11.299526 9.337667 8.555294 9.451385 28 C 13.025698 11.746394 9.601149 8.841506 9.606330 29 C 12.072773 10.950248 8.687156 7.940254 8.597435 30 C 10.729045 9.580811 7.345776 6.566465 7.266097 31 C 14.400159 13.154473 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510026 3.769642 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629052 7.865000 6.519948 5.672734 6.812817 38 H 11.451710 9.805113 8.141255 7.339043 8.390511 39 H 13.615665 12.079070 10.215552 9.441067 10.381688 40 H 12.469085 11.495885 9.143135 8.436062 8.970731 41 H 10.032691 9.047162 6.716801 5.958791 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001214 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553105 7.636255 8.005416 7.403243 6.311124 25 C 7.860047 8.854162 9.104438 8.441191 7.427830 26 C 8.978145 10.008986 10.353519 9.760291 8.737633 27 C 10.205346 11.173311 11.427562 10.790011 9.824476 28 C 10.446529 11.313096 11.397069 10.665137 9.782313 29 C 9.509700 10.311774 10.280692 9.477069 8.637184 30 C 8.183619 9.042790 9.079134 8.294129 7.385327 31 C 11.806776 12.625472 12.648671 11.896897 11.066907 32 H 5.022106 5.272426 5.523191 5.428418 5.116992 33 H 4.326181 5.477191 6.377098 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500311 9.179459 8.815794 7.695207 38 H 9.019553 10.118968 10.601375 10.097342 9.031139 39 H 11.084411 12.076773 12.391877 11.797273 10.820085 40 H 9.928046 10.632422 10.461315 9.592840 8.845140 41 H 7.522095 8.312483 8.234574 7.375508 6.506919 42 H 4.065621 5.020521 5.103038 4.185138 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014923 11.361003 33 H 4.654333 5.272040 6.597481 7.208650 8.652895 34 H 3.878787 4.603137 6.249854 6.590040 7.960234 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084221 5.896032 7.091715 43 H 2.764672 3.472125 5.189045 5.367207 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493401 13.745703 13.970249 12.973704 11.643841 33 H 9.498660 10.850596 11.413433 10.727879 9.359916 34 H 8.962714 10.244820 10.626502 9.803558 8.458162 35 H 11.200801 12.229413 12.146145 11.013152 9.865947 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557069 8.540284 7.252813 43 H 7.687961 8.939166 9.300273 8.493912 7.168933 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013304 5.238458 3.875790 0.000000 35 H 13.354636 6.164881 7.358868 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832500 37 H 6.602040 10.685245 7.203744 6.999231 10.108700 38 H 4.578058 12.489773 9.224899 8.874716 11.476810 39 H 2.673830 14.627321 11.564028 11.055328 13.194980 40 H 2.675628 13.320196 11.360370 10.322332 11.135897 41 H 4.595037 10.901758 8.938414 7.911339 9.007759 42 H 10.880836 4.589658 3.830965 4.538072 6.141137 43 H 10.675100 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464821 10.376246 8.880160 43 H 3.312646 6.016618 7.648415 9.759191 9.028147 41 42 43 41 H 0.000000 42 H 6.517077 0.000000 43 H 6.661523 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990177941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2824 1245. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000363 -0.000000037 -0.000000112 2 9 -0.000001352 0.000000834 0.000000583 3 9 0.000000114 -0.000000111 -0.000000065 4 8 -0.000000869 -0.000000062 -0.000000191 5 1 -0.000000933 0.000000175 0.000000026 6 7 -0.000001640 -0.000000560 -0.000000794 7 7 -0.000000926 -0.000000528 -0.000000653 8 7 -0.000000953 -0.000000510 -0.000000650 9 7 0.000000464 0.000000016 0.000000079 10 7 0.000002623 0.000000208 0.000000604 11 6 -0.000001346 -0.000000546 -0.000000740 12 6 -0.000001397 -0.000000533 -0.000000731 13 6 -0.000000527 -0.000000479 -0.000000543 14 6 -0.000000513 -0.000000111 -0.000000195 15 6 -0.000000574 0.000000166 0.000000056 16 6 -0.000000942 0.000000384 0.000000233 17 6 -0.000000993 0.000000632 0.000000452 18 6 -0.000000618 0.000000654 0.000000499 19 6 -0.000000267 0.000000267 0.000000330 20 6 -0.000000253 0.000000176 0.000000078 21 6 -0.000000051 -0.000000077 -0.000000087 22 6 0.000000050 -0.000000038 -0.000000039 23 6 0.000000080 -0.000000005 0.000000035 24 6 0.000000513 0.000000030 0.000000117 25 6 0.000000941 0.000000066 0.000000215 26 6 0.000001020 0.000000074 0.000000215 27 6 0.000001458 0.000000075 0.000000326 28 6 0.000001814 0.000000133 0.000000386 29 6 0.000001741 0.000000158 0.000000369 30 6 0.000001304 0.000000084 0.000000282 31 6 0.000002206 0.000000213 0.000000588 32 1 -0.000001481 -0.000000562 -0.000000773 33 1 -0.000001468 -0.000000533 -0.000000743 34 1 -0.000001226 0.000000392 0.000000192 35 1 -0.000000672 0.000000809 0.000000683 36 1 0.000000250 -0.000000082 -0.000000044 37 1 0.000000002 0.000000011 0.000000026 38 1 0.000000708 0.000000044 0.000000152 39 1 0.000001462 0.000000114 0.000000343 40 1 0.000002051 0.000000166 0.000000478 41 1 0.000001287 0.000000092 0.000000288 42 1 -0.000000220 -0.000000550 -0.000000568 43 1 -0.000000504 -0.000000651 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 105 Trust test= 0.00D+00 RLast= 4.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -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 --- 0.00071 0.00209 0.00514 0.00580 0.00793 Eigenvalues --- 0.01124 0.01474 0.01529 0.01692 0.01745 Eigenvalues --- 0.01803 0.01831 0.02023 0.02047 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02160 0.02173 Eigenvalues --- 0.02189 0.02190 0.02202 0.02225 0.02294 Eigenvalues --- 0.02391 0.02405 0.02446 0.02488 0.02513 Eigenvalues --- 0.02631 0.04113 0.04777 0.04958 0.05477 Eigenvalues --- 0.05743 0.06303 0.06645 0.06943 0.07343 Eigenvalues --- 0.07561 0.08447 0.09388 0.11466 0.12731 Eigenvalues --- 0.14714 0.15699 0.15831 0.15924 0.15968 Eigenvalues --- 0.16003 0.16006 0.16023 0.16051 0.16115 Eigenvalues --- 0.16235 0.16421 0.18738 0.21159 0.22034 Eigenvalues --- 0.22714 0.22889 0.23069 0.23681 0.23828 Eigenvalues --- 0.23927 0.24232 0.24330 0.24831 0.25024 Eigenvalues --- 0.25229 0.25363 0.25670 0.25896 0.26317 Eigenvalues --- 0.27566 0.28360 0.31769 0.33371 0.34375 Eigenvalues --- 0.34424 0.34670 0.35004 0.35250 0.35328 Eigenvalues --- 0.35359 0.35402 0.35454 0.35598 0.35840 Eigenvalues --- 0.35882 0.36087 0.36412 0.36577 0.39715 Eigenvalues --- 0.40398 0.41003 0.41272 0.41895 0.42394 Eigenvalues --- 0.43120 0.43661 0.45013 0.45615 0.45743 Eigenvalues --- 0.46513 0.46588 0.46895 0.47205 0.48837 Eigenvalues --- 0.49547 0.50486 0.51530 0.51719 0.52158 Eigenvalues --- 0.53768 0.54027 0.54310 0.56248 0.57181 Eigenvalues --- 0.59853 0.66228 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.14985403D-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: 0.05450 0.94550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95551 0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 -0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 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2.10956 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 -0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13666 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0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13066 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 -0.00000 0.00000 -3.08474 D80 0.05716 0.00000 0.00000 -0.00000 0.00000 0.05716 D81 0.06736 0.00000 0.00000 -0.00000 0.00000 0.06736 D82 -3.07392 0.00000 0.00000 -0.00000 0.00000 -3.07392 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 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=-2.555510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354107 7.722201 2 9 0 -0.344627 7.429116 1.436362 3 9 0 2.935290 10.161328 4.811831 4 8 0 2.705972 5.928592 5.037250 5 1 0 1.759628 5.737545 4.981072 6 7 0 5.192520 6.072633 1.650333 7 7 0 4.919212 8.139594 2.530211 8 7 0 4.746492 7.191474 3.479070 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085129 9.145827 15.957052 11 6 0 5.184446 7.418036 1.456077 12 6 0 4.908887 5.969450 2.936387 13 6 0 4.399286 7.547563 4.832453 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003235 8.103128 4.109753 16 6 0 1.188527 7.401932 3.214835 17 6 0 0.434564 8.117072 2.295690 18 6 0 0.418754 9.513222 2.279192 19 6 0 1.253079 10.205482 3.141730 20 6 0 2.035533 9.495649 4.013517 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191630 7.121819 7.591971 23 6 0 1.765937 5.502187 9.344346 24 6 0 1.638474 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087272 6.426582 12.139272 27 6 0 0.738356 6.892052 13.397492 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752901 9.169316 12.548699 30 6 0 1.101212 8.693362 11.295444 31 6 0 0.208373 8.751772 14.903174 32 1 0 5.385816 7.880660 0.499116 33 1 0 4.813286 5.058845 3.509636 34 1 0 1.163273 6.319339 3.177519 35 1 0 -0.289954 10.011563 1.617428 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619599 4.619118 9.951755 38 1 0 1.218466 5.359171 11.999971 39 1 0 0.597974 6.196832 14.217708 40 1 0 0.621731 10.233148 12.713735 41 1 0 1.244646 9.382797 10.471209 42 1 0 4.654369 8.595590 4.973356 43 1 0 4.976529 6.932577 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811408 5.704895 5.639821 4.204149 4.794878 7 N 6.493144 5.423033 3.637189 4.009015 4.664711 8 N 5.283235 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645063 4.748377 4.206355 4.260590 10 N 9.347135 14.624119 11.591813 11.721046 11.640088 11 C 7.244799 5.529119 4.883178 4.602833 5.194133 12 C 5.538199 5.655096 4.998421 3.044360 3.761961 13 C 4.247365 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493178 17 C 6.337564 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664725 4.185789 2.866172 2.986576 23 C 1.683341 8.408552 6.604444 4.429059 4.369622 24 C 2.562535 8.546221 6.069024 4.898915 4.877799 25 C 3.992492 9.772815 7.075508 6.358728 6.313710 26 C 4.677402 10.844707 8.429406 7.301157 7.222649 27 C 6.056671 12.022059 9.446071 8.642535 8.556401 28 C 6.763771 12.233637 9.302718 9.136623 9.067802 29 C 6.318064 11.301190 8.099756 8.410627 8.370157 30 C 5.010538 10.044414 6.896087 7.027390 7.002975 31 C 8.187783 13.542903 10.547897 10.561477 10.485230 32 H 8.292510 5.824114 5.459490 5.620213 6.150619 33 H 4.971044 6.043237 5.590877 2.744236 3.456962 34 H 4.758281 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179662 7.672416 5.200701 5.096879 38 H 4.386847 10.877397 8.813487 7.142577 7.049892 39 H 6.740795 12.875163 10.471428 9.423186 9.320721 40 H 7.154150 11.660856 8.233942 9.044429 9.016614 41 H 4.968123 9.379292 5.957596 6.602645 6.610194 42 H 4.912579 6.233855 2.330849 3.303515 4.067924 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654578 12.075056 16 C 4.499629 3.864047 3.573965 5.583782 12.923911 17 C 5.218655 4.490832 4.566163 6.621066 13.709895 18 C 5.917935 4.712110 5.055644 6.865626 13.692068 19 C 5.901178 4.252338 4.626227 6.160208 12.928501 20 C 5.221901 3.514924 3.597799 5.056104 12.135386 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015756 6.988511 1.337405 6.858202 25 C 10.282706 9.326123 8.353180 2.437233 5.387201 26 C 11.269258 10.485810 9.432606 3.716300 4.831590 27 C 12.589947 11.710410 10.701865 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168568 10.899017 10.105385 4.217043 3.509945 30 C 10.799777 9.576695 8.754396 2.832152 4.831430 31 C 14.410319 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986995 34 H 4.316015 4.223673 3.700136 5.788182 13.147776 35 H 6.750835 5.610067 6.065015 7.792651 14.367194 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153801 8.852148 7.634798 3.342289 7.711082 38 H 11.109327 10.540523 9.402663 4.075720 5.629974 39 H 13.381487 12.611305 11.554994 5.821337 3.491205 40 H 12.672839 11.249687 10.561462 4.855651 3.492996 41 H 10.215221 8.837841 8.121258 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543462 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741153 3.836111 2.398280 18 C 5.270591 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599202 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152511 5.610283 4.727247 5.849972 24 C 9.018857 7.590067 5.664523 4.791295 5.769108 25 C 10.383948 9.015167 6.985199 6.162139 7.046379 26 C 11.484793 9.975309 8.100348 7.294059 8.253664 27 C 12.753108 11.299524 9.337666 8.555294 9.451387 28 C 13.025697 11.746393 9.601148 8.841506 9.606331 29 C 12.072772 10.950247 8.687155 7.940254 8.597436 30 C 10.729045 9.580810 7.345775 6.566465 7.266098 31 C 14.400158 13.154472 10.974210 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059824 6.716121 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864999 6.519947 5.672734 6.812818 38 H 11.451708 9.805111 8.141253 7.339043 8.390513 39 H 13.615663 12.079068 10.215550 9.441067 10.381690 40 H 12.469085 11.495884 9.143134 8.436062 8.970733 41 H 10.032692 9.047162 6.716800 5.958791 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277762 3.001215 22 C 4.499334 5.668193 6.089953 5.494953 4.297065 23 C 6.443085 7.635033 8.235272 7.801055 6.666195 24 C 6.553107 7.636258 8.005419 7.403244 6.311125 25 C 7.860050 8.854166 9.104441 8.441193 7.427831 26 C 8.978148 10.008990 10.353523 9.760294 8.737634 27 C 10.205349 11.173315 11.427566 10.790014 9.824478 28 C 10.446532 11.313100 11.397073 10.665140 9.782314 29 C 9.509702 10.311778 10.280696 9.477071 8.637185 30 C 8.183622 9.042793 9.079137 8.294132 7.385328 31 C 11.806779 12.625477 12.648675 11.896900 11.066909 32 H 5.022106 5.272425 5.523191 5.428418 5.116992 33 H 4.326181 5.477191 6.377097 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301779 8.500313 9.179461 8.815795 7.695208 38 H 9.019556 10.118972 10.601379 10.097344 9.031140 39 H 11.084415 12.076777 12.391882 11.797276 10.820087 40 H 9.928048 10.632426 10.461318 9.592843 8.845141 41 H 7.522097 8.312485 8.234577 7.375509 6.506921 42 H 4.065621 5.020520 5.103038 4.185138 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361002 33 H 4.654333 5.272040 6.597479 7.208648 8.652893 34 H 3.878788 4.603138 6.249856 6.590042 7.960236 35 H 6.019941 7.085482 9.179675 8.917383 9.955660 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091714 43 H 2.764671 3.472124 5.189043 5.367205 6.681821 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745702 13.970249 12.973704 11.643841 33 H 9.498658 10.850594 11.413431 10.727878 9.359915 34 H 8.962717 10.244823 10.626504 9.803560 8.458165 35 H 11.200805 12.229419 12.146150 11.013157 9.865951 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270257 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444748 9.557068 8.540283 7.252812 43 H 7.687958 8.939163 9.300271 8.493910 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013307 5.238457 3.875789 0.000000 35 H 13.354641 6.164880 7.358867 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512439 5.832501 37 H 6.602040 10.685244 7.203742 6.999233 10.108703 38 H 4.578058 12.489771 9.224897 8.874719 11.476815 39 H 2.673830 14.627320 11.564025 11.055331 13.194986 40 H 2.675628 13.320196 11.360369 10.322334 11.135901 41 H 4.595037 10.901759 8.938414 7.911341 9.007762 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464819 10.376243 8.880159 43 H 3.312646 6.016616 7.648412 9.759188 9.028146 41 42 43 41 H 0.000000 42 H 6.517077 0.000000 43 H 6.661522 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989729418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3466 1187. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 1 cycles NFock= 1 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 -0.000000365 -0.000000033 -0.000000067 2 9 -0.000001401 0.000000838 0.000000627 3 9 0.000000172 -0.000000106 -0.000000100 4 8 -0.000000871 -0.000000053 -0.000000191 5 1 -0.000000935 0.000000173 0.000000025 6 7 -0.000001690 -0.000000547 -0.000000821 7 7 -0.000000934 -0.000000533 -0.000000631 8 7 -0.000000915 -0.000000514 -0.000000647 9 7 0.000000507 0.000000005 0.000000090 10 7 0.000002548 0.000000230 0.000000617 11 6 -0.000001405 -0.000000553 -0.000000759 12 6 -0.000001349 -0.000000518 -0.000000709 13 6 -0.000000501 -0.000000486 -0.000000554 14 6 -0.000000488 -0.000000132 -0.000000219 15 6 -0.000000529 0.000000127 0.000000070 16 6 -0.000000956 0.000000381 0.000000221 17 6 -0.000000986 0.000000591 0.000000440 18 6 -0.000000671 0.000000609 0.000000516 19 6 -0.000000254 0.000000409 0.000000326 20 6 -0.000000248 0.000000138 0.000000083 21 6 -0.000000031 -0.000000072 -0.000000077 22 6 0.000000048 -0.000000050 -0.000000010 23 6 0.000000060 0.000000010 -0.000000002 24 6 0.000000494 0.000000010 0.000000083 25 6 0.000000956 0.000000068 0.000000201 26 6 0.000000955 0.000000058 0.000000231 27 6 0.000001358 0.000000170 0.000000331 28 6 0.000001789 0.000000151 0.000000456 29 6 0.000001787 0.000000106 0.000000461 30 6 0.000001385 0.000000114 0.000000321 31 6 0.000002300 0.000000134 0.000000408 32 1 -0.000001501 -0.000000560 -0.000000776 33 1 -0.000001455 -0.000000534 -0.000000743 34 1 -0.000001231 0.000000398 0.000000199 35 1 -0.000000699 0.000000816 0.000000699 36 1 0.000000264 -0.000000079 -0.000000043 37 1 -0.000000008 0.000000030 0.000000010 38 1 0.000000672 0.000000039 0.000000140 39 1 0.000001418 0.000000112 0.000000310 40 1 0.000002091 0.000000157 0.000000470 41 1 0.000001336 0.000000095 0.000000292 42 1 -0.000000221 -0.000000547 -0.000000566 43 1 -0.000000498 -0.000000651 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000059 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 106 DE= -5.46D-12 DEPred=-2.56D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 4.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00018 0.00382 0.00514 0.00736 0.00807 Eigenvalues --- 0.01126 0.01501 0.01564 0.01693 0.01750 Eigenvalues --- 0.01804 0.01836 0.01999 0.02048 0.02066 Eigenvalues --- 0.02096 0.02126 0.02132 0.02154 0.02173 Eigenvalues --- 0.02187 0.02200 0.02204 0.02222 0.02297 Eigenvalues --- 0.02388 0.02431 0.02474 0.02498 0.02534 Eigenvalues --- 0.02729 0.04142 0.04745 0.05007 0.05425 Eigenvalues --- 0.05629 0.06264 0.06672 0.07312 0.07466 Eigenvalues --- 0.07600 0.08421 0.09356 0.11820 0.12716 Eigenvalues --- 0.14940 0.15618 0.15841 0.15935 0.15966 Eigenvalues --- 0.15998 0.16004 0.16009 0.16050 0.16114 Eigenvalues --- 0.16210 0.16505 0.18840 0.20776 0.22030 Eigenvalues --- 0.22787 0.22867 0.23091 0.23582 0.23806 Eigenvalues --- 0.23986 0.24256 0.24372 0.24755 0.25019 Eigenvalues --- 0.25168 0.25380 0.25663 0.25904 0.26326 Eigenvalues --- 0.27528 0.28370 0.31821 0.33652 0.34310 Eigenvalues --- 0.34367 0.34569 0.35002 0.35242 0.35328 Eigenvalues --- 0.35358 0.35389 0.35454 0.35589 0.35845 Eigenvalues --- 0.35879 0.36121 0.36225 0.36425 0.39669 Eigenvalues --- 0.40070 0.40729 0.41159 0.41908 0.42417 Eigenvalues --- 0.43099 0.43841 0.44954 0.45614 0.45782 Eigenvalues --- 0.46367 0.46587 0.46894 0.47327 0.48725 Eigenvalues --- 0.49557 0.50823 0.51451 0.51539 0.52170 Eigenvalues --- 0.53712 0.53903 0.54299 0.56237 0.57102 Eigenvalues --- 0.59841 0.66195 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.60842192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59646 0.40354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 0.00000 0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 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1.78764 A4 1.78566 0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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2.04659 A41 2.08579 0.00000 -0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 -0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 -0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 -0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A60 2.06868 0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 -0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88437 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78192 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 -0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 -0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 -0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 -0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 -0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 -0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 -0.00000 -0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 -0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 -0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 -0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18294 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00001 0.11153 D46 -3.02601 0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 -0.00000 -0.00001 -0.00001 2.25160 D50 -0.88594 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 -0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 -0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12265 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 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0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.134650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722202 2 9 0 -0.344641 7.429116 1.436383 3 9 0 2.935301 10.161326 4.811829 4 8 0 2.705981 5.928590 5.037251 5 1 0 1.759637 5.737543 4.981074 6 7 0 5.192513 6.072634 1.650323 7 7 0 4.919209 8.139594 2.530204 8 7 0 4.746494 7.191473 3.479063 9 7 0 1.871262 7.726626 8.747201 10 7 0 -0.085148 9.145830 15.957044 11 6 0 5.184438 7.418037 1.456068 12 6 0 4.908887 5.969450 2.936379 13 6 0 4.399294 7.547561 4.832448 14 6 0 2.894570 7.320994 5.129492 15 6 0 2.003239 8.103127 4.109758 16 6 0 1.188525 7.401932 3.214845 17 6 0 0.434558 8.117072 2.295705 18 6 0 0.418749 9.513222 2.279206 19 6 0 1.253080 10.205482 3.141739 20 6 0 2.035538 9.495648 4.013522 21 6 0 2.541466 7.843360 6.467349 22 6 0 2.191640 7.121818 7.591973 23 6 0 1.765940 5.502187 9.344346 24 6 0 1.638479 6.848870 9.729040 25 6 0 1.271398 7.318900 11.074007 26 6 0 1.087267 6.426583 12.139270 27 6 0 0.738346 6.892053 13.397488 28 6 0 0.568985 8.267557 13.606986 29 6 0 0.752898 9.169317 12.548696 30 6 0 1.101214 8.693363 11.295442 31 6 0 0.208359 8.751774 14.903167 32 1 0 5.385804 7.880662 0.499106 33 1 0 4.813289 5.058845 3.509627 34 1 0 1.163270 6.319338 3.177530 35 1 0 -0.289964 10.011564 1.617447 36 1 0 2.551182 8.921207 6.593093 37 1 0 1.619599 4.619118 9.951755 38 1 0 1.218460 5.359172 11.999970 39 1 0 0.597959 6.196834 14.217704 40 1 0 0.621729 10.233150 12.713731 41 1 0 1.244653 9.382797 10.471207 42 1 0 4.654377 8.595589 4.973350 43 1 0 4.976540 6.932575 5.526976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088353 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952184 4.244933 0.000000 5 H 2.801170 4.455809 4.580468 0.967069 0.000000 6 N 6.811412 5.704900 5.639817 4.204149 4.794875 7 N 6.493148 5.423038 3.637184 4.009015 4.664709 8 N 5.283240 5.490780 3.725146 2.861209 3.645719 9 N 2.604125 7.645051 4.748378 4.206355 4.260590 10 N 9.347135 14.624091 11.591814 11.721045 11.640085 11 C 7.244803 5.529125 4.883174 4.602833 5.194130 12 C 5.538204 5.655101 4.998418 3.044360 3.761959 13 C 4.247370 5.835427 2.995909 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543344 3.621294 2.365973 2.466313 2.532690 16 C 5.051144 2.348247 3.635360 2.791876 2.493175 17 C 6.337556 1.348654 4.094335 4.179102 3.824813 18 C 7.075590 2.374155 3.628671 5.068316 4.832579 19 C 6.737616 3.628934 2.370869 4.898540 4.858212 20 C 5.561540 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814794 2.875555 2.395535 2.693461 22 C 1.772502 6.664716 4.185790 2.866172 2.986576 23 C 1.683341 8.408537 6.604445 4.429059 4.369620 24 C 2.562535 8.546205 6.069026 4.898915 4.877798 25 C 3.992492 9.772796 7.075509 6.358728 6.313708 26 C 4.677402 10.844686 8.429408 7.301157 7.222647 27 C 6.056671 12.022035 9.446073 8.642535 8.556399 28 C 6.763771 12.233613 9.302720 9.136623 9.067799 29 C 6.318064 11.301167 8.099757 8.410627 8.370155 30 C 5.010538 10.044395 6.896088 7.027389 7.002974 31 C 8.187783 13.542877 10.547898 10.561477 10.485227 32 H 8.292513 5.824120 5.459485 5.620212 6.150615 33 H 4.971050 6.043241 5.590875 2.744237 3.456960 34 H 4.758274 2.556754 4.535626 2.447694 1.986683 35 H 8.069278 2.589365 4.541898 6.110763 5.812237 36 H 3.758869 6.099491 2.204165 3.376443 3.655252 37 H 2.416027 9.179645 7.672417 5.200701 5.096877 38 H 4.386847 10.877376 8.813489 7.142577 7.049889 39 H 6.740795 12.875138 10.471430 9.423186 9.320718 40 H 7.154150 11.660834 8.233943 9.044428 9.016612 41 H 4.968123 9.379274 5.957597 6.602644 6.610193 42 H 4.912583 6.233857 2.330846 3.303515 4.067923 43 H 3.882256 6.730117 3.886248 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008251 6.936251 6.025499 0.000000 10 N 15.555722 14.364405 13.522732 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014548 15.525208 12 C 1.320996 2.207852 1.346929 6.788261 14.302709 13 C 3.595904 2.433339 1.441873 4.663508 12.100468 14 C 4.352420 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958773 4.654573 12.075047 16 C 4.499631 3.864050 3.573968 5.583773 12.923894 17 C 5.218658 4.490835 4.566165 6.621056 13.709873 18 C 5.917936 4.712112 5.055645 6.865616 13.692046 19 C 5.901177 4.252337 4.626227 6.160201 12.928486 20 C 5.221899 3.514921 3.597798 5.056100 12.135378 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738636 5.839264 4.842330 1.342754 8.902517 23 C 8.441848 7.958113 6.792565 2.305603 7.773701 24 C 8.859987 8.015760 6.988516 1.337405 6.858202 25 C 10.282711 9.326127 8.353186 2.437233 5.387201 26 C 11.269265 10.485816 9.432613 3.716300 4.831590 27 C 12.589954 11.710416 10.701872 4.858516 3.508415 28 C 13.006017 11.901089 11.008377 5.060241 2.592687 29 C 12.168572 10.899021 10.105390 4.217043 3.509945 30 C 10.799781 9.576698 8.754400 2.832152 4.831430 31 C 14.410325 13.253569 12.391101 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446270 33 H 2.151416 3.234425 2.133893 6.573033 13.987005 34 H 4.316020 4.223677 3.700140 5.788174 13.147760 35 H 6.750837 5.610069 6.065017 7.792640 14.367167 36 H 6.286651 4.767131 4.184323 2.555288 9.730584 37 H 9.153808 8.852153 7.634804 3.342289 7.711082 38 H 11.109334 10.540529 9.402671 4.075720 5.629974 39 H 13.381495 12.611312 11.555002 5.821337 3.491205 40 H 12.672843 11.249690 10.561466 4.855651 3.492996 41 H 10.215223 8.837842 8.121261 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768939 11.975282 43 H 3.976755 3.231227 2.076993 4.543470 11.802775 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270152 1.550408 0.000000 15 C 4.198981 3.791066 2.563594 1.563988 0.000000 16 C 4.365876 3.996328 3.598178 2.565738 1.398679 17 C 4.873910 5.004235 4.741154 3.836111 2.398280 18 C 5.270593 5.757737 5.121289 4.365739 2.801767 19 C 5.105576 5.599202 4.452157 3.868581 2.433043 20 C 4.557697 4.674446 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492374 1.478990 2.432160 22 C 6.833294 5.512344 3.559490 2.568578 3.622745 23 C 8.808038 7.152517 5.610289 4.727247 5.849967 24 C 9.018860 7.590072 5.664529 4.791295 5.769102 25 C 10.383952 9.015173 6.985205 6.162139 7.046373 26 C 11.484798 9.975317 8.100356 7.294059 8.253657 27 C 12.753114 11.299532 9.337674 8.555294 9.451380 28 C 13.025701 11.746400 9.601156 8.841506 9.606324 29 C 12.072775 10.950252 8.687162 7.940254 8.597429 30 C 10.729047 9.580815 7.345781 6.566465 7.266091 31 C 14.400163 13.154479 10.974218 10.236581 10.960840 32 H 1.081825 3.133764 4.456681 5.287716 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510029 3.769645 3.836553 2.794794 2.180940 35 H 6.059827 6.716124 6.196505 5.451135 3.887483 36 H 5.965114 5.257680 2.898671 2.195615 2.671414 37 H 9.629056 7.865006 6.519954 5.672734 6.812813 38 H 11.451715 9.805120 8.141261 7.339043 8.390507 39 H 13.615670 12.079077 10.215559 9.441068 10.381683 40 H 12.469087 11.495889 9.143140 8.436061 8.970725 41 H 10.032693 9.047165 6.716805 5.958790 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550224 4.681516 4.983463 4.277761 3.001214 22 C 4.499328 5.668185 6.089946 5.494948 4.297062 23 C 6.443076 7.635021 8.235261 7.801047 6.666191 24 C 6.553096 7.636245 8.005407 7.403236 6.311120 25 C 7.860038 8.854150 9.104426 8.441183 7.427826 26 C 8.978135 10.008974 10.353507 9.760283 8.737629 27 C 10.205335 11.173296 11.427548 10.790002 9.824471 28 C 10.446518 11.313081 11.397054 10.665127 9.782307 29 C 9.509689 10.311759 10.280678 9.477059 8.637178 30 C 8.183609 9.042777 9.079121 8.294121 7.385322 31 C 11.806764 12.625456 12.648654 11.896886 11.066901 32 H 5.022108 5.272428 5.523191 5.428416 5.116989 33 H 4.326184 5.477193 6.377099 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946846 4.857395 4.848440 3.904648 2.692593 37 H 7.301769 8.500301 9.179450 8.815788 7.695204 38 H 9.019544 10.118956 10.601363 10.097335 9.031135 39 H 11.084400 12.076758 12.391863 11.797264 10.820080 40 H 9.928035 10.632407 10.461300 9.592830 8.845134 41 H 7.522086 8.312470 8.234562 7.375499 6.506914 42 H 4.065622 5.020522 5.103039 4.185138 2.930818 43 H 4.462656 5.698575 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815835 9.848798 10.014925 11.361005 33 H 4.654334 5.272043 6.597487 7.208655 8.652900 34 H 3.878786 4.603132 6.249846 6.590032 7.960225 35 H 6.019938 7.085474 9.179662 8.917369 9.955643 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919795 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694861 3.885132 6.084226 5.896037 7.091720 43 H 2.764673 3.472130 5.189053 5.367215 6.681832 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745707 13.970252 12.973706 11.643842 33 H 9.498667 10.850604 11.413440 10.727885 9.359922 34 H 8.962704 10.244809 10.626490 9.803547 8.458153 35 H 11.200786 12.229396 12.146127 11.013135 9.865932 36 H 6.255100 7.328276 7.317859 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293326 9.444757 9.557076 8.540290 7.252818 43 H 7.687971 8.939177 9.300284 8.493922 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331071 0.000000 33 H 12.831830 4.165772 0.000000 34 H 12.013292 5.238461 3.875793 0.000000 35 H 13.354616 6.164882 7.358869 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512438 5.832499 37 H 6.602040 10.685248 7.203751 6.999222 10.108689 38 H 4.578058 12.489777 9.224907 8.874707 11.476797 39 H 2.673830 14.627326 11.564036 11.055317 13.194963 40 H 2.675627 13.320197 11.360375 10.322321 11.135878 41 H 4.595037 10.901759 8.938418 7.911330 9.007745 42 H 10.880843 4.589658 3.830965 4.538074 6.141138 43 H 10.675111 5.132820 2.758118 4.520729 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057387 8.464827 10.376253 8.880166 43 H 3.312646 6.016628 7.648425 9.759203 9.028156 41 42 43 41 H 0.000000 42 H 6.517081 0.000000 43 H 6.661530 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149014 0.0583594 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991465746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000389 -0.000000041 -0.000000018 2 9 -0.000001364 0.000000825 0.000000574 3 9 0.000000140 -0.000000108 -0.000000058 4 8 -0.000000850 -0.000000109 -0.000000235 5 1 -0.000000938 0.000000182 0.000000039 6 7 -0.000001616 -0.000000557 -0.000000810 7 7 -0.000000955 -0.000000545 -0.000000684 8 7 -0.000000892 -0.000000539 -0.000000644 9 7 0.000000504 -0.000000075 0.000000035 10 7 0.000002619 0.000000206 0.000000586 11 6 -0.000001372 -0.000000503 -0.000000741 12 6 -0.000001432 -0.000000520 -0.000000714 13 6 -0.000000547 -0.000000503 -0.000000516 14 6 -0.000000576 0.000000024 -0.000000156 15 6 -0.000000475 -0.000000027 0.000000164 16 6 -0.000000924 0.000000438 0.000000222 17 6 -0.000001031 0.000000601 0.000000434 18 6 -0.000000704 0.000000441 0.000000426 19 6 -0.000000247 0.000000696 0.000000348 20 6 -0.000000203 0.000000042 0.000000117 21 6 -0.000000072 -0.000000129 -0.000000075 22 6 0.000000054 0.000000057 -0.000000001 23 6 0.000000104 0.000000011 -0.000000080 24 6 0.000000469 0.000000079 0.000000127 25 6 0.000000949 0.000000076 0.000000191 26 6 0.000000997 0.000000077 0.000000163 27 6 0.000001405 0.000000110 0.000000328 28 6 0.000001825 0.000000106 0.000000367 29 6 0.000001769 0.000000160 0.000000389 30 6 0.000001347 0.000000046 0.000000267 31 6 0.000002194 0.000000226 0.000000631 32 1 -0.000001480 -0.000000566 -0.000000783 33 1 -0.000001465 -0.000000534 -0.000000730 34 1 -0.000001238 0.000000390 0.000000205 35 1 -0.000000702 0.000000829 0.000000674 36 1 0.000000254 -0.000000107 -0.000000044 37 1 0.000000012 0.000000024 0.000000018 38 1 0.000000693 0.000000040 0.000000148 39 1 0.000001439 0.000000111 0.000000340 40 1 0.000002077 0.000000169 0.000000487 41 1 0.000001317 0.000000094 0.000000296 42 1 -0.000000205 -0.000000547 -0.000000574 43 1 -0.000000493 -0.000000651 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000033 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 107 DE= -2.73D-11 DEPred=-8.13D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00024 0.00325 0.00518 0.00575 0.00788 Eigenvalues --- 0.01124 0.01498 0.01539 0.01689 0.01799 Eigenvalues --- 0.01811 0.01836 0.02027 0.02039 0.02066 Eigenvalues --- 0.02082 0.02127 0.02133 0.02172 0.02174 Eigenvalues --- 0.02189 0.02198 0.02204 0.02233 0.02312 Eigenvalues --- 0.02395 0.02424 0.02445 0.02499 0.02505 Eigenvalues --- 0.02698 0.04142 0.04779 0.04967 0.05475 Eigenvalues --- 0.05665 0.06280 0.06617 0.06861 0.07302 Eigenvalues --- 0.07574 0.08408 0.09381 0.11479 0.12726 Eigenvalues --- 0.14515 0.15716 0.15783 0.15922 0.15975 Eigenvalues --- 0.16001 0.16005 0.16017 0.16051 0.16114 Eigenvalues --- 0.16227 0.16366 0.18513 0.21026 0.22038 Eigenvalues --- 0.22745 0.22970 0.23066 0.23653 0.23819 Eigenvalues --- 0.23929 0.24220 0.24312 0.24784 0.25029 Eigenvalues --- 0.25185 0.25377 0.25663 0.25890 0.26325 Eigenvalues --- 0.27597 0.28381 0.31800 0.33405 0.34369 Eigenvalues --- 0.34450 0.34616 0.35005 0.35249 0.35329 Eigenvalues --- 0.35360 0.35407 0.35455 0.35593 0.35840 Eigenvalues --- 0.35882 0.36087 0.36389 0.36454 0.39686 Eigenvalues --- 0.40623 0.40703 0.41216 0.41900 0.42388 Eigenvalues --- 0.42971 0.43595 0.44842 0.45589 0.45767 Eigenvalues --- 0.46506 0.46604 0.46887 0.47255 0.48753 Eigenvalues --- 0.49614 0.50430 0.51507 0.51909 0.52180 Eigenvalues --- 0.53904 0.54053 0.54324 0.56306 0.57174 Eigenvalues --- 0.59845 0.66247 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.43791808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86183 0.13817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88437 -0.00000 -0.00000 -0.00000 -0.00000 -2.88437 D6 -0.78192 -0.00000 -0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 -0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 -0.00000 -0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93330 -0.00000 -0.00000 -0.00000 -0.00000 -0.93330 D36 -0.96189 -0.00000 -0.00000 -0.00000 -0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15528 -0.00000 -0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 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-0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 -0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 -0.00000 -0.00000 -0.00000 -0.00000 0.07766 D72 -3.12265 -0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 -0.00000 -0.00000 -3.08474 D80 0.05716 0.00000 0.00000 -0.00000 -0.00000 0.05716 D81 0.06736 0.00000 0.00000 -0.00000 -0.00000 0.06736 D82 -3.07391 -0.00000 -0.00000 -0.00000 -0.00000 -3.07392 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 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 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.302181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354107 7.722201 2 9 0 -0.344627 7.429114 1.436363 3 9 0 2.935289 10.161328 4.811831 4 8 0 2.705973 5.928592 5.037250 5 1 0 1.759629 5.737545 4.981071 6 7 0 5.192519 6.072634 1.650333 7 7 0 4.919211 8.139595 2.530211 8 7 0 4.746492 7.191474 3.479069 9 7 0 1.871254 7.726627 8.747201 10 7 0 -0.085130 9.145827 15.957051 11 6 0 5.184445 7.418037 1.456077 12 6 0 4.908887 5.969451 2.936387 13 6 0 4.399287 7.547563 4.832453 14 6 0 2.894561 7.320996 5.129491 15 6 0 2.003235 8.103127 4.109753 16 6 0 1.188528 7.401932 3.214835 17 6 0 0.434564 8.117071 2.295690 18 6 0 0.418754 9.513221 2.279192 19 6 0 1.253078 10.205482 3.141731 20 6 0 2.035532 9.495648 4.013518 21 6 0 2.541453 7.843362 6.467348 22 6 0 2.191631 7.121819 7.591972 23 6 0 1.765937 5.502187 9.344346 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087270 6.426582 12.139271 27 6 0 0.738353 6.892052 13.397491 28 6 0 0.568993 8.267556 13.606990 29 6 0 0.752903 9.169316 12.548700 30 6 0 1.101214 8.693362 11.295445 31 6 0 0.208372 8.751772 14.903173 32 1 0 5.385815 7.880660 0.499115 33 1 0 4.813287 5.058846 3.509636 34 1 0 1.163274 6.319338 3.177519 35 1 0 -0.289955 10.011562 1.617428 36 1 0 2.551167 8.921209 6.593092 37 1 0 1.619599 4.619118 9.951755 38 1 0 1.218462 5.359171 11.999970 39 1 0 0.597969 6.196832 14.217707 40 1 0 0.621735 10.233149 12.713736 41 1 0 1.244651 9.382797 10.471210 42 1 0 4.654368 8.595590 4.973355 43 1 0 4.976530 6.932578 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811408 5.704894 5.639821 4.204149 4.794877 7 N 6.493145 5.423032 3.637189 4.009015 4.664710 8 N 5.283236 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645064 4.748376 4.206355 4.260591 10 N 9.347135 14.624118 11.591812 11.721046 11.640088 11 C 7.244800 5.529118 4.883179 4.602833 5.194132 12 C 5.538200 5.655096 4.998421 3.044360 3.761960 13 C 4.247366 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532690 16 C 5.051150 2.348247 3.635360 2.791875 2.493177 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898540 4.858213 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693461 22 C 1.772502 6.664725 4.185788 2.866172 2.986577 23 C 1.683341 8.408551 6.604443 4.429059 4.369622 24 C 2.562535 8.546220 6.069023 4.898915 4.877800 25 C 3.992492 9.772814 7.075507 6.358728 6.313710 26 C 4.677402 10.844706 8.429405 7.301157 7.222649 27 C 6.056671 12.022058 9.446070 8.642535 8.556402 28 C 6.763771 12.233636 9.302717 9.136623 9.067803 29 C 6.318064 11.301190 8.099755 8.410627 8.370158 30 C 5.010538 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542903 10.547896 10.561477 10.485231 32 H 8.292510 5.824113 5.459491 5.620213 6.150618 33 H 4.971044 6.043237 5.590877 2.744236 3.456961 34 H 4.758281 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655251 37 H 2.416026 9.179661 7.672415 5.200701 5.096880 38 H 4.386847 10.877395 8.813487 7.142577 7.049891 39 H 6.740795 12.875161 10.471427 9.423185 9.320721 40 H 7.154150 11.660858 8.233941 9.044429 9.016615 41 H 4.968123 9.379293 5.957594 6.602645 6.610196 42 H 4.912579 6.233854 2.330849 3.303515 4.067923 43 H 3.882249 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316504 2.958772 4.654578 12.075055 16 C 4.499628 3.864047 3.573965 5.583782 12.923910 17 C 5.218654 4.490831 4.566162 6.621066 13.709894 18 C 5.917934 4.712109 5.055643 6.865626 13.692067 19 C 5.901178 4.252338 4.626227 6.160208 12.928500 20 C 5.221900 3.514923 3.597799 5.056103 12.135385 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015756 6.988511 1.337404 6.858202 25 C 10.282706 9.326123 8.353181 2.437233 5.387201 26 C 11.269258 10.485811 9.432606 3.716300 4.831590 27 C 12.589947 11.710411 10.701865 4.858516 3.508415 28 C 13.006012 11.901085 11.008371 5.060241 2.592687 29 C 12.168568 10.899017 10.105385 4.217043 3.509945 30 C 10.799777 9.576695 8.754396 2.832152 4.831430 31 C 14.410319 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986996 34 H 4.316014 4.223672 3.700136 5.788182 13.147775 35 H 6.750834 5.610066 6.065014 7.792652 14.367194 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153802 8.852148 7.634798 3.342288 7.711082 38 H 11.109328 10.540524 9.402664 4.075720 5.629974 39 H 13.381488 12.611306 11.554994 5.821337 3.491205 40 H 12.672839 11.249687 10.561461 4.855651 3.492996 41 H 10.215220 8.837840 8.121257 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975274 43 H 3.976755 3.231227 2.076993 4.543462 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791066 2.563593 1.563987 0.000000 16 C 4.365873 3.996325 3.598176 2.565737 1.398679 17 C 4.873906 5.004231 4.741152 3.836111 2.398280 18 C 5.270590 5.757735 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152511 5.610283 4.727246 5.849971 24 C 9.018857 7.590067 5.664523 4.791295 5.769107 25 C 10.383948 9.015167 6.985199 6.162139 7.046379 26 C 11.484793 9.975310 8.100349 7.294059 8.253663 27 C 12.753108 11.299524 9.337666 8.555294 9.451386 28 C 13.025697 11.746393 9.601148 8.841506 9.606331 29 C 12.072772 10.950246 8.687155 7.940254 8.597436 30 C 10.729044 9.580810 7.345774 6.566465 7.266098 31 C 14.400158 13.154472 10.974211 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059823 6.716121 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671415 37 H 9.629051 7.864999 6.519947 5.672733 6.812818 38 H 11.451709 9.805112 8.141254 7.339043 8.390512 39 H 13.615664 12.079069 10.215551 9.441067 10.381689 40 H 12.469084 11.495884 9.143133 8.436061 8.970733 41 H 10.032691 9.047161 6.716799 5.958791 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805247 2.397334 1.385387 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499334 5.668193 6.089953 5.494953 4.297065 23 C 6.443085 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636258 8.005418 7.403244 6.311124 25 C 7.860049 8.854165 9.104441 8.441193 7.427831 26 C 8.978147 10.008989 10.353522 9.760293 8.737634 27 C 10.205348 11.173314 11.427565 10.790013 9.824477 28 C 10.446532 11.313100 11.397073 10.665139 9.782314 29 C 9.509703 10.311778 10.280696 9.477071 8.637185 30 C 8.183622 9.042794 9.079137 8.294132 7.385328 31 C 11.806779 12.625476 12.648675 11.896900 11.066908 32 H 5.022105 5.272424 5.523189 5.428418 5.116992 33 H 4.326180 5.477190 6.377097 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301779 8.500313 9.179461 8.815795 7.695207 38 H 9.019555 10.118970 10.601377 10.097343 9.031139 39 H 11.084413 12.076775 12.391880 11.797275 10.820086 40 H 9.928049 10.632426 10.461319 9.592843 8.845141 41 H 7.522098 8.312486 8.234578 7.375510 6.506921 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168270 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361002 33 H 4.654333 5.272040 6.597479 7.208649 8.652893 34 H 3.878788 4.603139 6.249856 6.590042 7.960236 35 H 6.019941 7.085482 9.179674 8.917383 9.955660 36 H 1.085200 2.089218 4.458216 3.868044 4.927862 37 H 4.835975 3.487020 1.081745 2.240927 2.944405 38 H 6.207368 4.846074 2.715239 2.748225 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091714 43 H 2.764671 3.472124 5.189044 5.367205 6.681821 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493401 13.745703 13.970248 12.973704 11.643840 33 H 9.498658 10.850595 11.413431 10.727877 9.359915 34 H 8.962716 10.244823 10.626504 9.803561 8.458165 35 H 11.200804 12.229418 12.146150 11.013157 9.865952 36 H 6.255099 7.328276 7.317858 6.226120 4.926094 37 H 2.887131 4.220891 5.270257 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293319 9.444749 9.557068 8.540283 7.252812 43 H 7.687959 8.939165 9.300271 8.493910 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013307 5.238456 3.875788 0.000000 35 H 13.354641 6.164878 7.358867 4.263599 0.000000 36 H 8.635673 6.801067 5.435322 4.512440 5.832502 37 H 6.602040 10.685244 7.203742 6.999233 10.108702 38 H 4.578058 12.489772 9.224898 8.874718 11.476814 39 H 2.673830 14.627320 11.564026 11.055330 13.194984 40 H 2.675628 13.320195 11.360368 10.322335 11.135903 41 H 4.595037 10.901758 8.938413 7.911342 9.007764 42 H 10.880834 4.589658 3.830965 4.538072 6.141136 43 H 10.675098 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536824 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661679 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464820 10.376245 8.880158 43 H 3.312646 6.016617 7.648414 9.759190 9.028145 41 42 43 41 H 0.000000 42 H 6.517075 0.000000 43 H 6.661521 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990154367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000354 -0.000000054 -0.000000139 2 9 -0.000001356 0.000000861 0.000000629 3 9 0.000000111 -0.000000140 -0.000000124 4 8 -0.000000839 -0.000000073 -0.000000191 5 1 -0.000000971 0.000000178 0.000000032 6 7 -0.000001669 -0.000000563 -0.000000798 7 7 -0.000000913 -0.000000520 -0.000000659 8 7 -0.000000954 -0.000000520 -0.000000643 9 7 0.000000468 0.000000055 0.000000056 10 7 0.000002597 0.000000218 0.000000608 11 6 -0.000001382 -0.000000532 -0.000000737 12 6 -0.000001353 -0.000000532 -0.000000730 13 6 -0.000000550 -0.000000483 -0.000000544 14 6 -0.000000435 -0.000000118 -0.000000225 15 6 -0.000000556 0.000000181 0.000000082 16 6 -0.000000987 0.000000377 0.000000206 17 6 -0.000000996 0.000000637 0.000000422 18 6 -0.000000578 0.000000709 0.000000559 19 6 -0.000000298 0.000000106 0.000000299 20 6 -0.000000234 0.000000297 0.000000082 21 6 -0.000000027 -0.000000068 -0.000000179 22 6 0.000000039 -0.000000059 0.000000046 23 6 0.000000071 0.000000021 0.000000054 24 6 0.000000503 -0.000000048 0.000000166 25 6 0.000000956 0.000000073 0.000000194 26 6 0.000000985 0.000000076 0.000000228 27 6 0.000001412 0.000000149 0.000000323 28 6 0.000001796 0.000000149 0.000000421 29 6 0.000001760 0.000000112 0.000000438 30 6 0.000001343 0.000000096 0.000000306 31 6 0.000002249 0.000000167 0.000000487 32 1 -0.000001493 -0.000000563 -0.000000781 33 1 -0.000001466 -0.000000538 -0.000000740 34 1 -0.000001232 0.000000379 0.000000194 35 1 -0.000000688 0.000000802 0.000000711 36 1 0.000000255 -0.000000045 -0.000000037 37 1 -0.000000013 0.000000008 0.000000024 38 1 0.000000683 0.000000031 0.000000140 39 1 0.000001432 0.000000111 0.000000327 40 1 0.000002074 0.000000161 0.000000475 41 1 0.000001316 0.000000099 0.000000283 42 1 -0.000000214 -0.000000536 -0.000000566 43 1 -0.000000493 -0.000000661 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000023 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 108 DE= 1.55D-11 DEPred=-2.30D-12 R=-6.72D+00 Trust test=-6.72D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00038 0.00322 0.00517 0.00663 0.00790 Eigenvalues --- 0.01145 0.01502 0.01546 0.01696 0.01800 Eigenvalues --- 0.01819 0.01854 0.02001 0.02031 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02167 0.02173 Eigenvalues --- 0.02184 0.02190 0.02202 0.02222 0.02279 Eigenvalues --- 0.02399 0.02429 0.02453 0.02500 0.02512 Eigenvalues --- 0.02613 0.04043 0.04717 0.04960 0.05446 Eigenvalues --- 0.05546 0.06312 0.06635 0.06771 0.07177 Eigenvalues --- 0.07533 0.08406 0.09377 0.11513 0.12769 Eigenvalues --- 0.14847 0.15649 0.15839 0.15925 0.15960 Eigenvalues --- 0.16003 0.16006 0.16014 0.16051 0.16111 Eigenvalues --- 0.16206 0.16425 0.18813 0.21097 0.22039 Eigenvalues --- 0.22751 0.22927 0.23074 0.23654 0.23817 Eigenvalues --- 0.23974 0.24238 0.24348 0.24791 0.25024 Eigenvalues --- 0.25178 0.25363 0.25673 0.25895 0.26319 Eigenvalues --- 0.27567 0.28384 0.31515 0.32620 0.34356 Eigenvalues --- 0.34440 0.34605 0.35007 0.35239 0.35329 Eigenvalues --- 0.35361 0.35415 0.35455 0.35597 0.35841 Eigenvalues --- 0.35874 0.35983 0.36349 0.36455 0.39381 Eigenvalues --- 0.40480 0.40944 0.41192 0.41894 0.42404 Eigenvalues --- 0.43098 0.43720 0.44942 0.45609 0.45745 Eigenvalues --- 0.46486 0.46590 0.46903 0.47307 0.48739 Eigenvalues --- 0.49516 0.50615 0.51496 0.51972 0.52104 Eigenvalues --- 0.53791 0.53969 0.54291 0.56265 0.57173 Eigenvalues --- 0.59802 0.65729 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.40863537D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.82876249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88437 0.00000 0.00000 0.00000 0.00000 -2.88437 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 -0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.04215 0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18294 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05303 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 -0.00000 0.00000 0.00002 0.00002 -3.08473 D80 0.05716 0.00000 0.00000 0.00002 0.00002 0.05718 D81 0.06736 0.00000 0.00000 0.00002 0.00002 0.06738 D82 -3.07392 0.00000 0.00000 0.00002 0.00002 -3.07390 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.007490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190615 5.354107 7.722200 2 9 0 -0.344636 7.429124 1.436374 3 9 0 2.935303 10.161327 4.811830 4 8 0 2.705975 5.928591 5.037250 5 1 0 1.759630 5.737546 4.981071 6 7 0 5.192516 6.072629 1.650328 7 7 0 4.919213 8.139590 2.530207 8 7 0 4.746494 7.191470 3.479066 9 7 0 1.871257 7.726627 8.747200 10 7 0 -0.085138 9.145827 15.957048 11 6 0 5.184443 7.418032 1.456073 12 6 0 4.908886 5.969446 2.936383 13 6 0 4.399291 7.547559 4.832450 14 6 0 2.894566 7.320995 5.129491 15 6 0 2.003239 8.103129 4.109756 16 6 0 1.188526 7.401936 3.214840 17 6 0 0.434561 8.117078 2.295699 18 6 0 0.418755 9.513228 2.279202 19 6 0 1.253085 10.205486 3.141737 20 6 0 2.035540 9.495650 4.013520 21 6 0 2.541460 7.843361 6.467348 22 6 0 2.191634 7.121819 7.591971 23 6 0 1.765934 5.502188 9.344345 24 6 0 1.638475 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074007 26 6 0 1.087285 6.426583 12.139274 27 6 0 0.738367 6.892053 13.397493 28 6 0 0.568989 8.267556 13.606988 29 6 0 0.752882 9.169315 12.548693 30 6 0 1.101196 8.693361 11.295439 31 6 0 0.208366 8.751772 14.903170 32 1 0 5.385812 7.880655 0.499111 33 1 0 4.813285 5.058841 3.509632 34 1 0 1.163268 6.319343 3.177524 35 1 0 -0.289956 10.011571 1.617441 36 1 0 2.551178 8.921208 6.593092 37 1 0 1.619592 4.619119 9.951753 38 1 0 1.218493 5.359174 11.999976 39 1 0 0.597995 6.196835 14.217712 40 1 0 0.621700 10.233146 12.713726 41 1 0 1.244620 9.382795 10.471201 42 1 0 4.654376 8.595585 4.973353 43 1 0 4.976534 6.932572 5.526980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088356 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952184 4.244933 0.000000 5 H 2.801171 4.455810 4.580467 0.967069 0.000000 6 N 6.811410 5.704902 5.639818 4.204149 4.794876 7 N 6.493146 5.423037 3.637185 4.009015 4.664709 8 N 5.283237 5.490780 3.725147 2.861209 3.645719 9 N 2.604125 7.645055 4.748378 4.206355 4.260590 10 N 9.347134 14.624102 11.591816 11.721046 11.640086 11 C 7.244801 5.529125 4.883175 4.602832 5.194130 12 C 5.538202 5.655102 4.998419 3.044360 3.761960 13 C 4.247368 5.835426 2.995909 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543345 3.621294 2.365973 2.466313 2.532690 16 C 5.051146 2.348247 3.635360 2.791876 2.493176 17 C 6.337558 1.348654 4.094335 4.179102 3.824814 18 C 7.075592 2.374155 3.628671 5.068316 4.832579 19 C 6.737617 3.628934 2.370869 4.898540 4.858212 20 C 5.561540 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814795 2.875555 2.395535 2.693461 22 C 1.772503 6.664719 4.185790 2.866172 2.986576 23 C 1.683341 8.408543 6.604445 4.429059 4.369621 24 C 2.562535 8.546211 6.069026 4.898915 4.877799 25 C 3.992492 9.772803 7.075510 6.358728 6.313709 26 C 4.677401 10.844701 8.429407 7.301157 7.222650 27 C 6.056671 12.022051 9.446073 8.642535 8.556402 28 C 6.763770 12.233622 9.302721 9.136623 9.067801 29 C 6.318064 11.301170 8.099760 8.410627 8.370154 30 C 5.010538 10.044395 6.896090 7.027390 7.002972 31 C 8.187782 13.542888 10.547900 10.561477 10.485229 32 H 8.292511 5.824120 5.459487 5.620212 6.150616 33 H 4.971047 6.043243 5.590876 2.744237 3.456962 34 H 4.758277 2.556754 4.535626 2.447694 1.986685 35 H 8.069280 2.589365 4.541898 6.110763 5.812237 36 H 3.758869 6.099491 2.204165 3.376443 3.655251 37 H 2.416027 9.179651 7.672417 5.200701 5.096879 38 H 4.386846 10.877396 8.813487 7.142577 7.049895 39 H 6.740795 12.875158 10.471429 9.423186 9.320723 40 H 7.154149 11.660832 8.233947 9.044428 9.016610 41 H 4.968123 9.379268 5.957600 6.602644 6.610189 42 H 4.912581 6.233857 2.330847 3.303515 4.067923 43 H 3.882252 6.730117 3.886248 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936251 6.025497 0.000000 10 N 15.555719 14.364403 13.522729 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525206 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663506 12.100465 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316505 2.958773 4.654575 12.075051 16 C 4.499633 3.864050 3.573968 5.583776 12.923901 17 C 5.218660 4.490835 4.566166 6.621059 13.709882 18 C 5.917939 4.712113 5.055647 6.865618 13.692055 19 C 5.901180 4.252339 4.626229 6.160203 12.928492 20 C 5.221901 3.514923 3.597799 5.056101 12.135382 21 C 5.776440 4.608962 3.770539 2.379186 9.932263 22 C 6.738636 5.839263 4.842329 1.342754 8.902517 23 C 8.441845 7.958110 6.792562 2.305603 7.773700 24 C 8.859985 8.015758 6.988513 1.337405 6.858202 25 C 10.282708 9.326125 8.353183 2.437233 5.387201 26 C 11.269258 10.485810 9.432606 3.716300 4.831590 27 C 12.589948 11.710411 10.701866 4.858516 3.508415 28 C 13.006015 11.901088 11.008374 5.060241 2.592687 29 C 12.168573 10.899023 10.105392 4.217044 3.509945 30 C 10.799782 9.576701 8.754402 2.832153 4.831430 31 C 14.410322 13.253568 12.391098 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446269 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316020 4.223676 3.700140 5.788177 13.147766 35 H 6.750841 5.610071 6.065018 7.792642 14.367177 36 H 6.286651 4.767132 4.184324 2.555288 9.730585 37 H 9.153804 8.852150 7.634801 3.342288 7.711080 38 H 11.109324 10.540520 9.402659 4.075719 5.629974 39 H 13.381486 12.611304 11.554993 5.821337 3.491205 40 H 12.672846 11.249695 10.561471 4.855652 3.492996 41 H 10.215228 8.837849 8.121267 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768937 11.975279 43 H 3.976755 3.231227 2.076993 4.543466 11.802768 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270152 1.550407 0.000000 15 C 4.198982 3.791068 2.563594 1.563988 0.000000 16 C 4.365876 3.996329 3.598178 2.565738 1.398679 17 C 4.873911 5.004237 4.741154 3.836111 2.398280 18 C 5.270595 5.757739 5.121290 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868581 2.433043 20 C 4.557699 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432160 22 C 6.833293 5.512343 3.559489 2.568578 3.622746 23 C 8.808036 7.152513 5.610286 4.727247 5.849968 24 C 9.018859 7.590070 5.664526 4.791295 5.769104 25 C 10.383950 9.015170 6.985202 6.162139 7.046375 26 C 11.484792 9.975309 8.100348 7.294058 8.253662 27 C 12.753108 11.299525 9.337667 8.555293 9.451385 28 C 13.025699 11.746396 9.601152 8.841507 9.606327 29 C 12.072777 10.950253 8.687163 7.940255 8.597430 30 C 10.729049 9.580816 7.345782 6.566466 7.266092 31 C 14.400161 13.154475 10.974215 10.236582 10.960844 32 H 1.081825 3.133764 4.456681 5.287716 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186191 34 H 4.510028 3.769646 3.836553 2.794794 2.180940 35 H 6.059829 6.716126 6.196506 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671413 37 H 9.629053 7.865002 6.519951 5.672734 6.812815 38 H 11.451705 9.805108 8.141249 7.339041 8.390512 39 H 13.615662 12.079067 10.215549 9.441066 10.381688 40 H 12.469091 11.495892 9.143144 8.436063 8.970726 41 H 10.032698 9.047170 6.716811 5.958792 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764666 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550224 4.681517 4.983463 4.277761 3.001214 22 C 4.499329 5.668187 6.089948 5.494949 4.297063 23 C 6.443079 7.635026 8.235265 7.801050 6.666192 24 C 6.553100 7.636250 8.005411 7.403239 6.311122 25 C 7.860042 8.854156 9.104432 8.441187 7.427828 26 C 8.978144 10.008985 10.353518 9.760290 8.737633 27 C 10.205344 11.173309 11.427560 10.790010 9.824476 28 C 10.446523 11.313089 11.397062 10.665132 9.782311 29 C 9.509691 10.311762 10.280680 9.477061 8.637180 30 C 8.183610 9.042778 9.079121 8.294121 7.385323 31 C 11.806770 12.625464 12.648663 11.896892 11.066906 32 H 5.022108 5.272429 5.523194 5.428420 5.116991 33 H 4.326185 5.477195 6.377101 6.268838 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946846 4.857395 4.848440 3.904647 2.692593 37 H 7.301773 8.500305 9.179454 8.815790 7.695205 38 H 9.019556 10.118972 10.601378 10.097343 9.031139 39 H 11.084412 12.076773 12.391877 11.797273 10.820085 40 H 9.928034 10.632406 10.461299 9.592830 8.845135 41 H 7.522082 8.312465 8.234557 7.375496 6.506914 42 H 4.065622 5.020522 5.103039 4.185138 2.930818 43 H 4.462656 5.698575 6.162890 5.501403 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361004 33 H 4.654333 5.272042 6.597482 7.208651 8.652896 34 H 3.878786 4.603134 6.249850 6.590036 7.960229 35 H 6.019938 7.085476 9.179666 8.917373 9.955648 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846073 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653593 3.405199 40 H 6.958002 6.194951 5.919795 4.625527 3.406408 41 H 4.481350 3.781377 4.074394 2.669588 2.150292 42 H 2.694861 3.885131 6.084223 5.896034 7.091717 43 H 2.764672 3.472127 5.189048 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745703 13.970251 12.973708 11.643845 33 H 9.498658 10.850596 11.413435 10.727884 9.359922 34 H 8.962713 10.244818 10.626496 9.803549 8.458153 35 H 11.200798 12.229410 12.146135 11.013136 9.865932 36 H 6.255099 7.328276 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310327 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444749 9.557073 8.540292 7.252821 43 H 7.687958 8.939165 9.300277 8.493922 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331070 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013298 5.238460 3.875794 0.000000 35 H 13.354625 6.164885 7.358872 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512438 5.832498 37 H 6.602039 10.685246 7.203746 6.999227 10.108693 38 H 4.578058 12.489768 9.224894 8.874719 11.476813 39 H 2.673830 14.627319 11.564025 11.055329 13.194980 40 H 2.675627 13.320202 11.360377 10.322320 11.135876 41 H 4.595037 10.901764 8.938422 7.911326 9.007738 42 H 10.880840 4.589659 3.830965 4.538074 6.141139 43 H 10.675105 5.132820 2.758117 4.520729 7.245734 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057384 8.464814 10.376242 8.880172 43 H 3.312646 6.016622 7.648407 9.759187 9.028161 41 42 43 41 H 0.000000 42 H 6.517090 0.000000 43 H 6.661539 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149014 0.0583594 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990500606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3232 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000319 -0.000000044 -0.000000215 2 9 -0.000001379 0.000000840 0.000000605 3 9 0.000000108 -0.000000148 -0.000000089 4 8 -0.000000846 -0.000000033 -0.000000224 5 1 -0.000000951 0.000000176 0.000000042 6 7 -0.000001679 -0.000000541 -0.000000804 7 7 -0.000000974 -0.000000536 -0.000000660 8 7 -0.000000915 -0.000000501 -0.000000635 9 7 0.000000489 0.000000136 0.000000105 10 7 0.000002607 0.000000208 0.000000591 11 6 -0.000001326 -0.000000545 -0.000000755 12 6 -0.000001383 -0.000000539 -0.000000718 13 6 -0.000000502 -0.000000503 -0.000000561 14 6 -0.000000508 -0.000000153 -0.000000263 15 6 -0.000000610 0.000000304 -0.000000019 16 6 -0.000000938 0.000000342 0.000000248 17 6 -0.000000951 0.000000731 0.000000462 18 6 -0.000000510 0.000000895 0.000000646 19 6 -0.000000268 -0.000000345 0.000000333 20 6 -0.000000349 0.000000408 -0.000000021 21 6 -0.000000012 -0.000000014 -0.000000135 22 6 0.000000033 -0.000000125 -0.000000035 23 6 0.000000044 -0.000000036 0.000000111 24 6 0.000000481 -0.000000004 0.000000178 25 6 0.000000933 0.000000083 0.000000224 26 6 0.000000984 0.000000066 0.000000226 27 6 0.000001407 0.000000059 0.000000310 28 6 0.000001820 0.000000134 0.000000379 29 6 0.000001788 0.000000163 0.000000368 30 6 0.000001347 0.000000099 0.000000290 31 6 0.000002203 0.000000225 0.000000627 32 1 -0.000001487 -0.000000559 -0.000000775 33 1 -0.000001461 -0.000000535 -0.000000742 34 1 -0.000001222 0.000000385 0.000000197 35 1 -0.000000676 0.000000783 0.000000690 36 1 0.000000245 -0.000000047 -0.000000031 37 1 -0.000000008 -0.000000031 0.000000056 38 1 0.000000678 0.000000026 0.000000139 39 1 0.000001422 0.000000109 0.000000337 40 1 0.000002087 0.000000172 0.000000487 41 1 0.000001331 0.000000096 0.000000291 42 1 -0.000000232 -0.000000540 -0.000000565 43 1 -0.000000502 -0.000000657 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000054 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 109 DE= 1.27D-11 DEPred=-1.01D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00337 0.00518 0.00658 0.00786 Eigenvalues --- 0.01152 0.01502 0.01538 0.01698 0.01801 Eigenvalues --- 0.01809 0.01849 0.02002 0.02043 0.02066 Eigenvalues --- 0.02082 0.02127 0.02134 0.02168 0.02174 Eigenvalues --- 0.02188 0.02195 0.02202 0.02224 0.02311 Eigenvalues --- 0.02395 0.02423 0.02450 0.02497 0.02506 Eigenvalues --- 0.02603 0.04087 0.04670 0.04978 0.05423 Eigenvalues --- 0.05525 0.06211 0.06566 0.06824 0.07202 Eigenvalues --- 0.07522 0.08406 0.09363 0.11361 0.12784 Eigenvalues --- 0.14967 0.15713 0.15825 0.15921 0.15975 Eigenvalues --- 0.16002 0.16007 0.16012 0.16051 0.16110 Eigenvalues --- 0.16218 0.16431 0.18878 0.21014 0.22040 Eigenvalues --- 0.22745 0.22941 0.23071 0.23665 0.23821 Eigenvalues --- 0.23974 0.24225 0.24329 0.24795 0.25038 Eigenvalues --- 0.25168 0.25385 0.25678 0.25899 0.26312 Eigenvalues --- 0.27595 0.28387 0.31526 0.32642 0.34317 Eigenvalues --- 0.34412 0.34601 0.35006 0.35236 0.35329 Eigenvalues --- 0.35361 0.35413 0.35455 0.35596 0.35841 Eigenvalues --- 0.35879 0.35985 0.36342 0.36467 0.39412 Eigenvalues --- 0.40404 0.40875 0.41257 0.41901 0.42409 Eigenvalues --- 0.43178 0.43734 0.45058 0.45636 0.45694 Eigenvalues --- 0.46582 0.46638 0.46895 0.47323 0.48712 Eigenvalues --- 0.49446 0.50716 0.51545 0.51954 0.52102 Eigenvalues --- 0.53703 0.53920 0.54311 0.56220 0.57102 Eigenvalues --- 0.59828 0.65754 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.42841599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15578 0.84422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 -0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 -0.00000 0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A31 2.13709 0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 -0.00000 0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 -0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 A41 2.08579 0.00000 -0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 -0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 -0.00000 0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 A48 2.12427 -0.00000 -0.00000 0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 -0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 -0.00000 0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 -0.00000 0.00000 -0.00000 2.08022 A57 2.08048 0.00000 -0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A60 2.06868 0.00000 -0.00000 0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 0.00000 3.13666 D5 -2.88437 -0.00000 -0.00000 0.00000 -0.00000 -2.88437 D6 -0.78193 -0.00000 -0.00000 0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 -0.00000 0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 -0.00000 0.00000 0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 0.00000 0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 -0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 -0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 -0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 -0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 0.00000 0.76739 D26 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 -0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 -0.00000 -0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93330 -0.00000 -0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 -0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 -0.00000 0.00000 0.00000 1.15528 D39 -0.04215 -0.00000 -0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 -0.00000 0.00000 0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 0.00000 -0.00000 2.00237 D42 -1.08527 0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18294 -0.00000 -0.00000 0.00000 -0.00000 -2.18294 D44 1.01260 -0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93252 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21312 -0.00000 0.00000 -0.00000 0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05303 -0.00000 -0.00000 0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 0.00000 -0.05237 D61 0.05272 0.00000 -0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 -0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 -0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 -0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 -0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 -0.00000 -0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D77 -3.13065 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0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 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=-3.159073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354107 7.722201 2 9 0 -0.344636 7.429117 1.436376 3 9 0 2.935298 10.161327 4.811829 4 8 0 2.705978 5.928591 5.037250 5 1 0 1.759634 5.737544 4.981073 6 7 0 5.192516 6.072633 1.650327 7 7 0 4.919211 8.139594 2.530207 8 7 0 4.746494 7.191473 3.479065 9 7 0 1.871258 7.726626 8.747201 10 7 0 -0.085140 9.145829 15.957047 11 6 0 5.184441 7.418037 1.456072 12 6 0 4.908888 5.969450 2.936382 13 6 0 4.399292 7.547561 4.832450 14 6 0 2.894567 7.320995 5.129491 15 6 0 2.003238 8.103127 4.109756 16 6 0 1.188526 7.401932 3.214841 17 6 0 0.434560 8.117072 2.295699 18 6 0 0.418751 9.513222 2.279202 19 6 0 1.253080 10.205482 3.141736 20 6 0 2.035537 9.495648 4.013520 21 6 0 2.541461 7.843361 6.467348 22 6 0 2.191636 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344346 24 6 0 1.638477 6.848870 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087270 6.426582 12.139270 27 6 0 0.738351 6.892053 13.397490 28 6 0 0.568988 8.267557 13.606987 29 6 0 0.752898 9.169317 12.548696 30 6 0 1.101212 8.693363 11.295442 31 6 0 0.208365 8.751774 14.903170 32 1 0 5.385809 7.880661 0.499110 33 1 0 4.813288 5.058845 3.509631 34 1 0 1.163270 6.319339 3.177526 35 1 0 -0.289961 10.011564 1.617441 36 1 0 2.551176 8.921208 6.593092 37 1 0 1.619598 4.619118 9.951755 38 1 0 1.218464 5.359172 11.999971 39 1 0 0.597966 6.196834 14.217706 40 1 0 0.621728 10.233149 12.713731 41 1 0 1.244648 9.382797 10.471207 42 1 0 4.654374 8.595588 4.973353 43 1 0 4.976536 6.932575 5.526979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088356 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952184 4.244933 0.000000 5 H 2.801170 4.455811 4.580467 0.967069 0.000000 6 N 6.811411 5.704900 5.639818 4.204149 4.794877 7 N 6.493146 5.423037 3.637185 4.009015 4.664710 8 N 5.283238 5.490780 3.725147 2.861209 3.645720 9 N 2.604125 7.645055 4.748378 4.206355 4.260590 10 N 9.347135 14.624101 11.591814 11.721046 11.640085 11 C 7.244801 5.529124 4.883175 4.602833 5.194131 12 C 5.538203 5.655100 4.998419 3.044360 3.761960 13 C 4.247368 5.835426 2.995909 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543345 3.621294 2.365973 2.466313 2.532690 16 C 5.051146 2.348247 3.635360 2.791876 2.493176 17 C 6.337559 1.348654 4.094335 4.179102 3.824815 18 C 7.075593 2.374155 3.628671 5.068316 4.832579 19 C 6.737617 3.628933 2.370869 4.898539 4.858212 20 C 5.561540 4.071542 1.374771 3.771129 3.890453 21 C 2.809650 5.814795 2.875555 2.395535 2.693460 22 C 1.772502 6.664719 4.185790 2.866172 2.986575 23 C 1.683341 8.408542 6.604445 4.429060 4.369620 24 C 2.562535 8.546210 6.069026 4.898915 4.877798 25 C 3.992492 9.772802 7.075509 6.358728 6.313708 26 C 4.677402 10.844694 8.429408 7.301158 7.222647 27 C 6.056671 12.022044 9.446073 8.642536 8.556400 28 C 6.763771 12.233621 9.302720 9.136623 9.067800 29 C 6.318064 11.301175 8.099757 8.410627 8.370155 30 C 5.010538 10.044401 6.896088 7.027390 7.002973 31 C 8.187783 13.542886 10.547898 10.561477 10.485228 32 H 8.292512 5.824119 5.459486 5.620213 6.150617 33 H 4.971048 6.043241 5.590876 2.744237 3.456962 34 H 4.758277 2.556754 4.535626 2.447694 1.986685 35 H 8.069281 2.589365 4.541898 6.110762 5.812238 36 H 3.758869 6.099491 2.204165 3.376443 3.655251 37 H 2.416027 9.179651 7.672417 5.200702 5.096878 38 H 4.386847 10.877385 8.813489 7.142577 7.049890 39 H 6.740795 12.875148 10.471430 9.423186 9.320719 40 H 7.154150 11.660841 8.233943 9.044428 9.016612 41 H 4.968123 9.379279 5.957597 6.602644 6.610193 42 H 4.912581 6.233857 2.330847 3.303515 4.067923 43 H 3.882253 6.730116 3.886248 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936251 6.025498 0.000000 10 N 15.555720 14.364403 13.522729 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014548 15.525206 12 C 1.320996 2.207852 1.346929 6.788260 14.302706 13 C 3.595904 2.433339 1.441873 4.663507 12.100465 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958773 4.654575 12.075050 16 C 4.499631 3.864050 3.573967 5.583776 12.923900 17 C 5.218658 4.490835 4.566165 6.621059 13.709881 18 C 5.917937 4.712112 5.055646 6.865619 13.692054 19 C 5.901178 4.252338 4.626228 6.160203 12.928491 20 C 5.221899 3.514922 3.597798 5.056101 12.135381 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738636 5.839263 4.842329 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773701 24 C 8.859986 8.015758 6.988514 1.337405 6.858202 25 C 10.282709 9.326125 8.353184 2.437233 5.387201 26 C 11.269262 10.485814 9.432610 3.716300 4.831590 27 C 12.589951 11.710414 10.701869 4.858516 3.508415 28 C 13.006015 11.901087 11.008375 5.060241 2.592687 29 C 12.168571 10.899019 10.105389 4.217043 3.509945 30 C 10.799780 9.576697 8.754399 2.832152 4.831430 31 C 14.410323 13.253567 12.391098 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966984 16.446268 33 H 2.151416 3.234425 2.133893 6.573031 13.987001 34 H 4.316019 4.223676 3.700140 5.788176 13.147765 35 H 6.750838 5.610070 6.065017 7.792643 14.367175 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153806 8.852151 7.634802 3.342289 7.711082 38 H 11.109331 10.540527 9.402667 4.075720 5.629974 39 H 13.381492 12.611309 11.554998 5.821337 3.491205 40 H 12.672842 11.249689 10.561465 4.855651 3.492996 41 H 10.215223 8.837842 8.121260 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768937 11.975279 43 H 3.976755 3.231227 2.076993 4.543467 11.802769 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329775 3.270152 1.550408 0.000000 15 C 4.198981 3.791067 2.563594 1.563988 0.000000 16 C 4.365876 3.996328 3.598178 2.565738 1.398679 17 C 4.873910 5.004235 4.741154 3.836111 2.398280 18 C 5.270593 5.757737 5.121289 4.365739 2.801767 19 C 5.105577 5.599203 4.452157 3.868580 2.433043 20 C 4.557698 4.674446 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432160 22 C 6.833293 5.512343 3.559489 2.568578 3.622746 23 C 8.808037 7.152515 5.610286 4.727247 5.849969 24 C 9.018859 7.590071 5.664527 4.791295 5.769104 25 C 10.383951 9.015171 6.985203 6.162139 7.046375 26 C 11.484796 9.975314 8.100353 7.294059 8.253660 27 C 12.753111 11.299529 9.337671 8.555294 9.451383 28 C 13.025700 11.746397 9.601153 8.841506 9.606327 29 C 12.072774 10.950251 8.687160 7.940254 8.597431 30 C 10.729046 9.580813 7.345779 6.566465 7.266093 31 C 14.400161 13.154476 10.974215 10.236581 10.960843 32 H 1.081825 3.133764 4.456681 5.287716 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510028 3.769645 3.836553 2.794794 2.180940 35 H 6.059827 6.716124 6.196505 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519951 5.672734 6.812815 38 H 11.451712 9.805116 8.141257 7.339043 8.390509 39 H 13.615667 12.079073 10.215555 9.441067 10.381685 40 H 12.469086 11.495888 9.143138 8.436062 8.970728 41 H 10.032693 9.047164 6.716804 5.958791 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154869 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550224 4.681517 4.983463 4.277761 3.001214 22 C 4.499330 5.668188 6.089948 5.494949 4.297063 23 C 6.443079 7.635026 8.235265 7.801050 6.666192 24 C 6.553100 7.636250 8.005411 7.403239 6.311122 25 C 7.860042 8.854156 9.104431 8.441186 7.427828 26 C 8.978140 10.008980 10.353513 9.760287 8.737631 27 C 10.205340 11.173303 11.427555 10.790006 9.824474 28 C 10.446523 11.313088 11.397060 10.665131 9.782310 29 C 9.509693 10.311765 10.280683 9.477063 8.637180 30 C 8.183613 9.042782 9.079125 8.294124 7.385324 31 C 11.806770 12.625463 12.648661 11.896891 11.066904 32 H 5.022108 5.272428 5.523192 5.428418 5.116990 33 H 4.326183 5.477193 6.377099 6.268836 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946846 4.857395 4.848440 3.904648 2.692593 37 H 7.301773 8.500305 9.179454 8.815790 7.695205 38 H 9.019549 10.118963 10.601369 10.097338 9.031137 39 H 11.084406 12.076765 12.391870 11.797268 10.820083 40 H 9.928039 10.632413 10.461305 9.592834 8.845136 41 H 7.522089 8.312474 8.234566 7.375502 6.506916 42 H 4.065622 5.020522 5.103039 4.185138 2.930818 43 H 4.462656 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815835 9.848797 10.014924 11.361004 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878786 4.603134 6.249850 6.590036 7.960229 35 H 6.019938 7.085476 9.179666 8.917373 9.955648 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919795 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694861 3.885131 6.084224 5.896035 7.091718 43 H 2.764672 3.472128 5.189049 5.367211 6.681828 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493403 13.745705 13.970251 12.973705 11.643842 33 H 9.498663 10.850600 11.413437 10.727882 9.359920 34 H 8.962709 10.244814 10.626495 9.803551 8.458156 35 H 11.200792 12.229404 12.146134 11.013141 9.865937 36 H 6.255099 7.328276 7.317859 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557073 8.540288 7.252816 43 H 7.687965 8.939171 9.300279 8.493918 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331070 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013297 5.238460 3.875793 0.000000 35 H 13.354624 6.164883 7.358870 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512438 5.832499 37 H 6.602040 10.685247 7.203748 6.999226 10.108693 38 H 4.578058 12.489774 9.224903 8.874712 11.476804 39 H 2.673830 14.627323 11.564032 11.055323 13.194971 40 H 2.675628 13.320197 11.360373 10.322325 11.135885 41 H 4.595037 10.901759 8.938417 7.911333 9.007749 42 H 10.880839 4.589658 3.830965 4.538074 6.141139 43 H 10.675106 5.132820 2.758117 4.520728 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057384 8.464823 10.376249 8.880164 43 H 3.312646 6.016623 7.648419 9.759196 9.028153 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661528 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149014 0.0583594 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990627426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 902 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1947 1821. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000370 -0.000000028 -0.000000067 2 9 -0.000001381 0.000000825 0.000000593 3 9 0.000000156 -0.000000099 -0.000000062 4 8 -0.000000876 -0.000000052 -0.000000205 5 1 -0.000000922 0.000000176 0.000000029 6 7 -0.000001645 -0.000000552 -0.000000801 7 7 -0.000000942 -0.000000520 -0.000000659 8 7 -0.000000918 -0.000000514 -0.000000648 9 7 0.000000492 -0.000000007 0.000000098 10 7 0.000002594 0.000000219 0.000000618 11 6 -0.000001371 -0.000000552 -0.000000742 12 6 -0.000001396 -0.000000538 -0.000000734 13 6 -0.000000519 -0.000000482 -0.000000531 14 6 -0.000000525 -0.000000116 -0.000000205 15 6 -0.000000546 0.000000117 0.000000075 16 6 -0.000000930 0.000000392 0.000000235 17 6 -0.000000986 0.000000616 0.000000452 18 6 -0.000000659 0.000000591 0.000000493 19 6 -0.000000254 0.000000428 0.000000326 20 6 -0.000000261 0.000000101 0.000000085 21 6 -0.000000053 -0.000000076 -0.000000052 22 6 0.000000051 -0.000000035 -0.000000047 23 6 0.000000080 0.000000004 -0.000000004 24 6 0.000000491 0.000000040 0.000000085 25 6 0.000000946 0.000000064 0.000000204 26 6 0.000000992 0.000000065 0.000000210 27 6 0.000001407 0.000000124 0.000000333 28 6 0.000001802 0.000000141 0.000000424 29 6 0.000001765 0.000000135 0.000000414 30 6 0.000001343 0.000000093 0.000000297 31 6 0.000002249 0.000000174 0.000000492 32 1 -0.000001488 -0.000000561 -0.000000772 33 1 -0.000001462 -0.000000530 -0.000000741 34 1 -0.000001229 0.000000396 0.000000199 35 1 -0.000000688 0.000000816 0.000000682 36 1 0.000000256 -0.000000092 -0.000000044 37 1 0.000000004 0.000000026 0.000000014 38 1 0.000000695 0.000000046 0.000000149 39 1 0.000001445 0.000000113 0.000000328 40 1 0.000002069 0.000000160 0.000000472 41 1 0.000001308 0.000000092 0.000000291 42 1 -0.000000220 -0.000000552 -0.000000572 43 1 -0.000000503 -0.000000649 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 110 DE= -1.36D-11 DEPred=-3.16D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00320 0.00516 0.00655 0.00785 Eigenvalues --- 0.01144 0.01501 0.01548 0.01695 0.01798 Eigenvalues --- 0.01821 0.01838 0.02002 0.02031 0.02066 Eigenvalues --- 0.02078 0.02127 0.02133 0.02168 0.02173 Eigenvalues --- 0.02189 0.02191 0.02202 0.02226 0.02292 Eigenvalues --- 0.02398 0.02427 0.02442 0.02496 0.02506 Eigenvalues --- 0.02600 0.04072 0.04667 0.04960 0.05437 Eigenvalues --- 0.05569 0.06155 0.06490 0.06706 0.07115 Eigenvalues --- 0.07538 0.08404 0.09380 0.11691 0.12746 Eigenvalues --- 0.14735 0.15687 0.15834 0.15927 0.15966 Eigenvalues --- 0.16002 0.16006 0.16012 0.16051 0.16118 Eigenvalues --- 0.16213 0.16450 0.18750 0.21024 0.22036 Eigenvalues --- 0.22752 0.22935 0.23065 0.23652 0.23818 Eigenvalues --- 0.23969 0.24235 0.24336 0.24798 0.25024 Eigenvalues --- 0.25181 0.25372 0.25678 0.25897 0.26315 Eigenvalues --- 0.27577 0.28395 0.31454 0.32510 0.34360 Eigenvalues --- 0.34496 0.34565 0.35007 0.35243 0.35329 Eigenvalues --- 0.35359 0.35398 0.35455 0.35595 0.35845 Eigenvalues --- 0.35875 0.35978 0.36352 0.36471 0.39401 Eigenvalues --- 0.40313 0.40850 0.41168 0.41895 0.42405 Eigenvalues --- 0.43154 0.43659 0.44947 0.45612 0.45731 Eigenvalues --- 0.46541 0.46586 0.46902 0.47298 0.48735 Eigenvalues --- 0.49530 0.50455 0.51471 0.51722 0.52092 Eigenvalues --- 0.53873 0.53924 0.54304 0.56265 0.57095 Eigenvalues --- 0.59773 0.65582 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.71424563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47126 0.52874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 -0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 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0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 0.00000 -0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 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2.08579 -0.00000 -0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 -0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 -0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 -0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A54 2.18780 -0.00000 -0.00000 0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 -0.00000 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3.13666 0.00000 -0.00000 0.00000 -0.00000 3.13666 D5 -2.88437 -0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 -0.00000 0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 0.00000 -0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 -0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 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0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 -0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 -0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 -0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 -0.00000 0.00000 0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 -0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 0.00000 -0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13066 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00001 -0.00000 0.00001 -3.08474 D80 0.05717 0.00000 0.00001 -0.00000 0.00001 0.05717 D81 0.06736 0.00000 0.00001 -0.00000 0.00001 0.06737 D82 -3.07391 0.00000 0.00001 -0.00000 0.00001 -3.07391 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 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 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.681496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190612 5.354107 7.722200 2 9 0 -0.344623 7.429119 1.436356 3 9 0 2.935290 10.161329 4.811831 4 8 0 2.705968 5.928592 5.037249 5 1 0 1.759624 5.737547 4.981071 6 7 0 5.192520 6.072631 1.650336 7 7 0 4.919213 8.139592 2.530213 8 7 0 4.746491 7.191472 3.479072 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085124 9.145826 15.957054 11 6 0 5.184447 7.418034 1.456080 12 6 0 4.908886 5.969448 2.936390 13 6 0 4.399284 7.547561 4.832454 14 6 0 2.894558 7.320997 5.129491 15 6 0 2.003234 8.103129 4.109751 16 6 0 1.188528 7.401935 3.214831 17 6 0 0.434567 8.117075 2.295685 18 6 0 0.418758 9.513225 2.279187 19 6 0 1.253082 10.205484 3.141727 20 6 0 2.035534 9.495650 4.013516 21 6 0 2.541449 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765934 5.502187 9.344346 24 6 0 1.638473 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087281 6.426582 12.139274 27 6 0 0.738366 6.892052 13.397495 28 6 0 0.568996 8.267555 13.606992 29 6 0 0.752893 9.169315 12.548698 30 6 0 1.101203 8.693361 11.295443 31 6 0 0.208377 8.751771 14.903175 32 1 0 5.385820 7.880657 0.499119 33 1 0 4.813283 5.058844 3.509638 34 1 0 1.163274 6.319341 3.177515 35 1 0 -0.289948 10.011567 1.617422 36 1 0 2.551163 8.921209 6.593091 37 1 0 1.619596 4.619118 9.951755 38 1 0 1.218483 5.359172 11.999975 39 1 0 0.597992 6.196833 14.217713 40 1 0 0.621717 10.233147 12.713733 41 1 0 1.244631 9.382795 10.471206 42 1 0 4.654367 8.595588 4.973358 43 1 0 4.976525 6.932575 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811407 5.704893 5.639822 4.204149 4.794879 7 N 6.493144 5.423031 3.637190 4.009015 4.664712 8 N 5.283234 5.490775 3.725151 2.861209 3.645721 9 N 2.604125 7.645068 4.748377 4.206355 4.260590 10 N 9.347135 14.624127 11.591813 11.721046 11.640088 11 C 7.244798 5.529117 4.883180 4.602833 5.194133 12 C 5.538198 5.655095 4.998422 3.044360 3.761962 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628933 2.370869 4.898538 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986576 23 C 1.683341 8.408557 6.604444 4.429060 4.369622 24 C 2.562535 8.546226 6.069025 4.898915 4.877800 25 C 3.992492 9.772821 7.075509 6.358728 6.313710 26 C 4.677402 10.844717 8.429406 7.301158 7.222651 27 C 6.056671 12.022069 9.446072 8.642536 8.556403 28 C 6.763771 12.233644 9.302719 9.136624 9.067802 29 C 6.318064 11.301194 8.099757 8.410628 8.370156 30 C 5.010538 10.044417 6.896088 7.027390 7.002974 31 C 8.187783 13.542911 10.547897 10.561478 10.485231 32 H 8.292509 5.824112 5.459492 5.620212 6.150620 33 H 4.971042 6.043236 5.590878 2.744236 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986689 35 H 8.069289 2.589365 4.541898 6.110762 5.812240 36 H 3.758869 6.099494 2.204164 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200702 5.096880 38 H 4.386847 10.877409 8.813487 7.142577 7.049895 39 H 6.740795 12.875175 10.471428 9.423186 9.320723 40 H 7.154150 11.660858 8.233944 9.044429 9.016612 41 H 4.968123 9.379291 5.957597 6.602645 6.610192 42 H 4.912578 6.233854 2.330850 3.303515 4.067924 43 H 3.882246 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555714 14.364399 13.522723 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510343 3.316504 2.958772 4.654580 12.075058 16 C 4.499628 3.864046 3.573964 5.583785 12.923915 17 C 5.218653 4.490830 4.566162 6.621070 13.709902 18 C 5.917934 4.712109 5.055643 6.865630 13.692075 19 C 5.901177 4.252337 4.626227 6.160211 12.928506 20 C 5.221901 3.514924 3.597799 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015756 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269255 10.485808 9.432602 3.716300 4.831590 27 C 12.589944 11.710408 10.701862 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168568 10.899018 10.105386 4.217043 3.509945 30 C 10.799778 9.576696 8.754396 2.832152 4.831430 31 C 14.410317 13.253563 12.391092 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316013 4.223671 3.700135 5.788185 13.147780 35 H 6.750834 5.610066 6.065014 7.792656 14.367202 36 H 6.286652 4.767134 4.184325 2.555288 9.730584 37 H 9.153800 8.852147 7.634796 3.342289 7.711081 38 H 11.109322 10.540519 9.402657 4.075719 5.629974 39 H 13.381483 12.611301 11.554989 5.821337 3.491205 40 H 12.672840 11.249689 10.561464 4.855651 3.492996 41 H 10.215223 8.837844 8.121260 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975271 43 H 3.976755 3.231227 2.076993 4.543460 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791066 2.563593 1.563988 0.000000 16 C 4.365872 3.996324 3.598175 2.565738 1.398679 17 C 4.873905 5.004231 4.741152 3.836111 2.398280 18 C 5.270590 5.757735 5.121288 4.365739 2.801767 19 C 5.105577 5.599202 4.452156 3.868580 2.433042 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622750 23 C 8.808033 7.152509 5.610281 4.727247 5.849974 24 C 9.018856 7.590066 5.664522 4.791295 5.769110 25 C 10.383947 9.015165 6.985197 6.162139 7.046382 26 C 11.484790 9.975306 8.100344 7.294059 8.253667 27 C 12.753105 11.299520 9.337662 8.555294 9.451391 28 C 13.025696 11.746391 9.601146 8.841506 9.606334 29 C 12.072773 10.950247 8.687156 7.940255 8.597438 30 C 10.729045 9.580810 7.345776 6.566466 7.266099 31 C 14.400157 13.154470 10.974209 10.236581 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769639 3.836550 2.794793 2.180940 35 H 6.059823 6.716121 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812820 38 H 11.451704 9.805106 8.141247 7.339042 8.390517 39 H 13.615660 12.079063 10.215546 9.441067 10.381694 40 H 12.469087 11.495885 9.143136 8.436062 8.970734 41 H 10.032694 9.047163 6.716803 5.958792 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805245 2.397333 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369711 0.000000 21 C 3.550227 4.681521 4.983467 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666197 24 C 6.553110 7.636263 8.005423 7.403247 6.311127 25 C 7.860054 8.854171 9.104447 8.441197 7.427834 26 C 8.978154 10.008999 10.353531 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446536 11.313107 11.397080 10.665144 9.782317 29 C 9.509705 10.311781 10.280700 9.477074 8.637187 30 C 8.183624 9.042796 9.079140 8.294134 7.385330 31 C 11.806784 12.625483 12.648682 11.896905 11.066912 32 H 5.022104 5.272423 5.523189 5.428418 5.116992 33 H 4.326180 5.477190 6.377097 6.268835 5.258806 34 H 1.083531 2.130841 3.400322 3.887345 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301783 8.500318 9.179466 8.815798 7.695210 38 H 9.019564 10.118982 10.601388 10.097351 9.031143 39 H 11.084422 12.076787 12.391892 11.797283 10.820090 40 H 9.928050 10.632427 10.461320 9.592845 8.845142 41 H 7.522097 8.312485 8.234577 7.375510 6.506921 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611474 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878789 4.603141 6.249859 6.590046 7.960240 35 H 6.019942 7.085485 9.179679 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885128 6.084219 5.896030 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493398 13.745700 13.970248 12.973705 11.643841 33 H 9.498653 10.850590 11.413429 10.727877 9.359915 34 H 8.962723 10.244830 10.626509 9.803562 8.458166 35 H 11.200815 12.229429 12.146158 11.013161 9.865955 36 H 6.255099 7.328275 7.317859 6.226121 4.926095 37 H 2.887131 4.220891 5.270257 5.310328 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293314 9.444744 9.557066 8.540284 7.252813 43 H 7.687951 8.939157 9.300267 8.493910 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013312 5.238455 3.875788 0.000000 35 H 13.354649 6.164878 7.358867 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832502 37 H 6.602040 10.685243 7.203740 6.999237 10.108708 38 H 4.578058 12.489767 9.224891 8.874727 11.476827 39 H 2.673830 14.627317 11.564020 11.055339 13.194998 40 H 2.675628 13.320198 11.360369 10.322335 11.135904 41 H 4.595037 10.901761 8.938415 7.911340 9.007762 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214448 0.000000 39 H 8.328983 4.661680 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464812 10.376238 8.880162 43 H 3.312646 6.016613 7.648402 9.759180 9.028147 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661525 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988887222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000377 -0.000000011 -0.000000024 2 9 -0.000001390 0.000000817 0.000000584 3 9 0.000000183 -0.000000071 -0.000000048 4 8 -0.000000906 -0.000000037 -0.000000185 5 1 -0.000000917 0.000000169 0.000000020 6 7 -0.000001676 -0.000000561 -0.000000811 7 7 -0.000000917 -0.000000532 -0.000000647 8 7 -0.000000957 -0.000000528 -0.000000668 9 7 0.000000480 -0.000000088 0.000000046 10 7 0.000002596 0.000000211 0.000000595 11 6 -0.000001371 -0.000000531 -0.000000748 12 6 -0.000001349 -0.000000522 -0.000000699 13 6 -0.000000534 -0.000000468 -0.000000509 14 6 -0.000000495 -0.000000124 -0.000000150 15 6 -0.000000504 0.000000057 0.000000121 16 6 -0.000000939 0.000000403 0.000000231 17 6 -0.000001005 0.000000541 0.000000454 18 6 -0.000000725 0.000000464 0.000000414 19 6 -0.000000242 0.000000809 0.000000335 20 6 -0.000000221 -0.000000055 0.000000115 21 6 -0.000000076 -0.000000109 -0.000000020 22 6 0.000000067 0.000000019 -0.000000035 23 6 0.000000095 0.000000017 -0.000000052 24 6 0.000000522 0.000000079 0.000000053 25 6 0.000000952 0.000000058 0.000000204 26 6 0.000000989 0.000000075 0.000000190 27 6 0.000001410 0.000000083 0.000000319 28 6 0.000001807 0.000000125 0.000000381 29 6 0.000001775 0.000000158 0.000000384 30 6 0.000001354 0.000000077 0.000000292 31 6 0.000002227 0.000000208 0.000000586 32 1 -0.000001494 -0.000000561 -0.000000781 33 1 -0.000001464 -0.000000529 -0.000000745 34 1 -0.000001236 0.000000400 0.000000199 35 1 -0.000000703 0.000000831 0.000000684 36 1 0.000000260 -0.000000125 -0.000000055 37 1 -0.000000006 0.000000044 -0.000000000 38 1 0.000000677 0.000000051 0.000000150 39 1 0.000001427 0.000000113 0.000000334 40 1 0.000002078 0.000000165 0.000000484 41 1 0.000001317 0.000000090 0.000000303 42 1 -0.000000214 -0.000000564 -0.000000576 43 1 -0.000000497 -0.000000645 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000035 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 111 DE= 2.14D-11 DEPred=-1.68D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00350 0.00515 0.00660 0.00785 Eigenvalues --- 0.01152 0.01502 0.01545 0.01697 0.01801 Eigenvalues --- 0.01816 0.01851 0.01998 0.02038 0.02066 Eigenvalues --- 0.02081 0.02127 0.02134 0.02166 0.02173 Eigenvalues --- 0.02186 0.02192 0.02202 0.02222 0.02288 Eigenvalues --- 0.02397 0.02429 0.02452 0.02498 0.02508 Eigenvalues --- 0.02591 0.04061 0.04664 0.04970 0.05420 Eigenvalues --- 0.05554 0.06104 0.06407 0.06749 0.07231 Eigenvalues --- 0.07545 0.08405 0.09383 0.11632 0.12765 Eigenvalues --- 0.14873 0.15654 0.15835 0.15926 0.15967 Eigenvalues --- 0.16003 0.16006 0.16017 0.16051 0.16115 Eigenvalues --- 0.16211 0.16426 0.18790 0.20998 0.22040 Eigenvalues --- 0.22752 0.22943 0.23066 0.23664 0.23816 Eigenvalues --- 0.23981 0.24239 0.24346 0.24783 0.25026 Eigenvalues --- 0.25169 0.25374 0.25680 0.25898 0.26319 Eigenvalues --- 0.27582 0.28397 0.31537 0.32614 0.34354 Eigenvalues --- 0.34474 0.34566 0.35008 0.35238 0.35329 Eigenvalues --- 0.35361 0.35412 0.35455 0.35597 0.35843 Eigenvalues --- 0.35873 0.35985 0.36333 0.36386 0.39392 Eigenvalues --- 0.40398 0.40974 0.41200 0.41903 0.42402 Eigenvalues --- 0.43130 0.43662 0.44913 0.45605 0.45700 Eigenvalues --- 0.46509 0.46592 0.46903 0.47309 0.48734 Eigenvalues --- 0.49506 0.50537 0.51466 0.52061 0.52101 Eigenvalues --- 0.53847 0.53958 0.54318 0.56297 0.57113 Eigenvalues --- 0.59794 0.65668 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.06685450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71460 0.28540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 0.00000 2.61746 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 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 -0.00000 -0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 -0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 -0.00000 -0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 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0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 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 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.386114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354107 7.722200 2 9 0 -0.344634 7.429119 1.436372 3 9 0 2.935298 10.161327 4.811830 4 8 0 2.705975 5.928591 5.037250 5 1 0 1.759631 5.737545 4.981072 6 7 0 5.192517 6.072632 1.650329 7 7 0 4.919211 8.139593 2.530208 8 7 0 4.746493 7.191472 3.479067 9 7 0 1.871257 7.726627 8.747201 10 7 0 -0.085136 9.145828 15.957049 11 6 0 5.184443 7.418035 1.456073 12 6 0 4.908887 5.969448 2.936384 13 6 0 4.399290 7.547561 4.832451 14 6 0 2.894565 7.320995 5.129491 15 6 0 2.003238 8.103128 4.109755 16 6 0 1.188526 7.401934 3.214839 17 6 0 0.434562 8.117074 2.295697 18 6 0 0.418753 9.513224 2.279199 19 6 0 1.253082 10.205484 3.141735 20 6 0 2.035537 9.495649 4.013520 21 6 0 2.541459 7.843361 6.467348 22 6 0 2.191634 7.121819 7.591972 23 6 0 1.765936 5.502188 9.344345 24 6 0 1.638476 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087276 6.426583 12.139272 27 6 0 0.738358 6.892053 13.397491 28 6 0 0.568990 8.267556 13.606988 29 6 0 0.752893 9.169316 12.548696 30 6 0 1.101206 8.693362 11.295441 31 6 0 0.208367 8.751773 14.903171 32 1 0 5.385812 7.880659 0.499112 33 1 0 4.813287 5.058844 3.509633 34 1 0 1.163270 6.319340 3.177524 35 1 0 -0.289957 10.011566 1.617438 36 1 0 2.551175 8.921208 6.593092 37 1 0 1.619595 4.619118 9.951754 38 1 0 1.218475 5.359173 11.999973 39 1 0 0.597979 6.196834 14.217709 40 1 0 0.621718 10.233148 12.713730 41 1 0 1.244637 9.382796 10.471205 42 1 0 4.654373 8.595588 4.973354 43 1 0 4.976533 6.932574 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088357 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455811 4.580467 0.967069 0.000000 6 N 6.811410 5.704899 5.639819 4.204149 4.794876 7 N 6.493146 5.423036 3.637186 4.009015 4.664710 8 N 5.283237 5.490779 3.725148 2.861209 3.645719 9 N 2.604125 7.645057 4.748377 4.206355 4.260590 10 N 9.347135 14.624106 11.591814 11.721046 11.640086 11 C 7.244801 5.529123 4.883176 4.602833 5.194131 12 C 5.538202 5.655100 4.998420 3.044360 3.761960 13 C 4.247367 5.835426 2.995909 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543345 3.621294 2.365973 2.466312 2.532690 16 C 5.051147 2.348247 3.635360 2.791876 2.493176 17 C 6.337559 1.348654 4.094335 4.179102 3.824815 18 C 7.075593 2.374155 3.628671 5.068316 4.832579 19 C 6.737618 3.628934 2.370869 4.898539 4.858212 20 C 5.561540 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814795 2.875555 2.395535 2.693461 22 C 1.772502 6.664720 4.185789 2.866172 2.986576 23 C 1.683341 8.408544 6.604444 4.429059 4.369621 24 C 2.562535 8.546213 6.069025 4.898915 4.877799 25 C 3.992492 9.772805 7.075509 6.358728 6.313709 26 C 4.677402 10.844699 8.429407 7.301157 7.222649 27 C 6.056671 12.022050 9.446072 8.642535 8.556401 28 C 6.763770 12.233625 9.302719 9.136623 9.067801 29 C 6.318064 11.301177 8.099757 8.410627 8.370155 30 C 5.010538 10.044402 6.896088 7.027390 7.002973 31 C 8.187783 13.542891 10.547898 10.561477 10.485229 32 H 8.292511 5.824118 5.459488 5.620212 6.150617 33 H 4.971046 6.043241 5.590876 2.744237 3.456962 34 H 4.758277 2.556754 4.535626 2.447694 1.986685 35 H 8.069281 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099492 2.204164 3.376443 3.655251 37 H 2.416027 9.179653 7.672416 5.200701 5.096878 38 H 4.386846 10.877392 8.813487 7.142577 7.049892 39 H 6.740795 12.875155 10.471429 9.423186 9.320721 40 H 7.154150 11.660842 8.233944 9.044429 9.016612 41 H 4.968123 9.379278 5.957598 6.602645 6.610192 42 H 4.912581 6.233856 2.330848 3.303515 4.067923 43 H 3.882251 6.730116 3.886248 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025497 0.000000 10 N 15.555719 14.364402 13.522728 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525206 12 C 1.320996 2.207852 1.346929 6.788259 14.302705 13 C 3.595904 2.433339 1.441873 4.663506 12.100464 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958773 4.654575 12.075052 16 C 4.499631 3.864049 3.573967 5.583777 12.923903 17 C 5.218657 4.490834 4.566164 6.621061 13.709885 18 C 5.917937 4.712111 5.055645 6.865620 13.692058 19 C 5.901179 4.252338 4.626228 6.160204 12.928494 20 C 5.221900 3.514923 3.597799 5.056102 12.135383 21 C 5.776440 4.608962 3.770539 2.379186 9.932263 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792562 2.305603 7.773701 24 C 8.859985 8.015758 6.988513 1.337405 6.858202 25 C 10.282708 9.326125 8.353183 2.437233 5.387201 26 C 11.269259 10.485811 9.432607 3.716300 4.831590 27 C 12.589949 11.710412 10.701867 4.858516 3.508415 28 C 13.006014 11.901087 11.008374 5.060241 2.592687 29 C 12.168571 10.899020 10.105389 4.217043 3.509945 30 C 10.799780 9.576698 8.754400 2.832152 4.831430 31 C 14.410322 13.253567 12.391097 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573030 13.986999 34 H 4.316019 4.223675 3.700139 5.788178 13.147768 35 H 6.750838 5.610069 6.065017 7.792645 14.367181 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153804 8.852150 7.634801 3.342289 7.711081 38 H 11.109327 10.540523 9.402663 4.075719 5.629974 39 H 13.381489 12.611306 11.554995 5.821337 3.491205 40 H 12.672843 11.249691 10.561467 4.855652 3.492996 41 H 10.215224 8.837844 8.121262 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768936 11.975278 43 H 3.976755 3.231227 2.076993 4.543465 11.802767 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365875 3.996328 3.598177 2.565738 1.398679 17 C 4.873910 5.004235 4.741154 3.836111 2.398280 18 C 5.270593 5.757737 5.121289 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868581 2.433043 20 C 4.557699 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432160 22 C 6.833293 5.512342 3.559488 2.568578 3.622746 23 C 8.808036 7.152513 5.610285 4.727247 5.849969 24 C 9.018858 7.590069 5.664526 4.791295 5.769105 25 C 10.383950 9.015169 6.985201 6.162139 7.046376 26 C 11.484794 9.975311 8.100350 7.294059 8.253661 27 C 12.753109 11.299526 9.337668 8.555294 9.451384 28 C 13.025699 11.746396 9.601151 8.841506 9.606328 29 C 12.072775 10.950250 8.687160 7.940255 8.597432 30 C 10.729047 9.580814 7.345779 6.566466 7.266094 31 C 14.400160 13.154475 10.974214 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510028 3.769644 3.836552 2.794793 2.180940 35 H 6.059827 6.716124 6.196505 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629053 7.865002 6.519950 5.672734 6.812815 38 H 11.451708 9.805112 8.141253 7.339042 8.390511 39 H 13.615665 12.079070 10.215552 9.441067 10.381687 40 H 12.469088 11.495889 9.143139 8.436062 8.970728 41 H 10.032695 9.047166 6.716806 5.958791 6.533075 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983464 4.277761 3.001214 22 C 4.499330 5.668189 6.089949 5.494950 4.297063 23 C 6.443080 7.635027 8.235266 7.801051 6.666192 24 C 6.553102 7.636251 8.005412 7.403240 6.311122 25 C 7.860044 8.854158 9.104434 8.441188 7.427829 26 C 8.978143 10.008984 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427559 10.790010 9.824475 28 C 10.446525 11.313091 11.397064 10.665134 9.782311 29 C 9.509695 10.311767 10.280685 9.477064 8.637181 30 C 8.183614 9.042783 9.079127 8.294125 7.385325 31 C 11.806772 12.625467 12.648666 11.896894 11.066906 32 H 5.022107 5.272427 5.523192 5.428419 5.116991 33 H 4.326183 5.477193 6.377099 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946846 4.857395 4.848441 3.904648 2.692593 37 H 7.301774 8.500307 9.179455 8.815791 7.695206 38 H 9.019553 10.118968 10.601374 10.097341 9.031138 39 H 11.084410 12.076771 12.391876 11.797272 10.820084 40 H 9.928040 10.632414 10.461306 9.592835 8.845137 41 H 7.522088 8.312473 8.234565 7.375501 6.506917 42 H 4.065622 5.020521 5.103039 4.185138 2.930818 43 H 4.462656 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361004 33 H 4.654333 5.272041 6.597482 7.208651 8.652896 34 H 3.878787 4.603135 6.249851 6.590037 7.960231 35 H 6.019939 7.085478 9.179668 8.917375 9.955651 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885131 6.084223 5.896034 7.091717 43 H 2.764672 3.472127 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493401 13.745703 13.970250 12.973706 11.643843 33 H 9.498660 10.850597 11.413435 10.727882 9.359919 34 H 8.962712 10.244818 10.626498 9.803553 8.458157 35 H 11.200798 12.229410 12.146139 11.013144 9.865939 36 H 6.255099 7.328276 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557072 8.540289 7.252817 43 H 7.687961 8.939167 9.300276 8.493917 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013300 5.238460 3.875792 0.000000 35 H 13.354629 6.164883 7.358870 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512439 5.832499 37 H 6.602040 10.685246 7.203746 6.999227 10.108695 38 H 4.578058 12.489771 9.224898 8.874716 11.476810 39 H 2.673830 14.627321 11.564028 11.055327 13.194978 40 H 2.675628 13.320199 11.360374 10.322326 11.135886 41 H 4.595037 10.901761 8.938418 7.911332 9.007749 42 H 10.880838 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758117 4.520728 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328984 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057383 8.464819 10.376245 8.880166 43 H 3.312646 6.016621 7.648413 9.759191 9.028154 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.661531 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149015 0.0583594 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990629281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000004 -0.000002 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3172 521. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 4 cycles NFock= 4 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 -0.000000365 -0.000000050 -0.000000091 2 9 -0.000001362 0.000000845 0.000000609 3 9 0.000000110 -0.000000118 -0.000000096 4 8 -0.000000862 -0.000000090 -0.000000197 5 1 -0.000000930 0.000000178 0.000000031 6 7 -0.000001648 -0.000000553 -0.000000788 7 7 -0.000000928 -0.000000517 -0.000000657 8 7 -0.000000935 -0.000000515 -0.000000635 9 7 0.000000490 0.000000004 0.000000067 10 7 0.000002596 0.000000219 0.000000613 11 6 -0.000001380 -0.000000551 -0.000000741 12 6 -0.000001384 -0.000000538 -0.000000749 13 6 -0.000000517 -0.000000486 -0.000000559 14 6 -0.000000525 -0.000000077 -0.000000175 15 6 -0.000000562 0.000000130 0.000000046 16 6 -0.000000945 0.000000402 0.000000230 17 6 -0.000001003 0.000000608 0.000000432 18 6 -0.000000666 0.000000591 0.000000487 19 6 -0.000000266 0.000000376 0.000000326 20 6 -0.000000197 0.000000153 0.000000123 21 6 -0.000000038 -0.000000086 -0.000000089 22 6 0.000000047 -0.000000014 -0.000000024 23 6 0.000000074 0.000000002 0.000000023 24 6 0.000000492 0.000000016 0.000000110 25 6 0.000000947 0.000000066 0.000000208 26 6 0.000000983 0.000000068 0.000000227 27 6 0.000001407 0.000000131 0.000000328 28 6 0.000001802 0.000000150 0.000000430 29 6 0.000001766 0.000000123 0.000000422 30 6 0.000001341 0.000000101 0.000000307 31 6 0.000002253 0.000000166 0.000000479 32 1 -0.000001487 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000534 -0.000000741 34 1 -0.000001226 0.000000396 0.000000191 35 1 -0.000000675 0.000000819 0.000000689 36 1 0.000000253 -0.000000083 -0.000000044 37 1 0.000000005 0.000000016 0.000000023 38 1 0.000000688 0.000000039 0.000000145 39 1 0.000001440 0.000000114 0.000000324 40 1 0.000002075 0.000000160 0.000000474 41 1 0.000001314 0.000000095 0.000000288 42 1 -0.000000219 -0.000000543 -0.000000567 43 1 -0.000000502 -0.000000651 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 112 DE= -8.19D-12 DEPred=-1.39D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00314 0.00518 0.00652 0.00786 Eigenvalues --- 0.01153 0.01502 0.01541 0.01696 0.01800 Eigenvalues --- 0.01812 0.01837 0.02005 0.02039 0.02066 Eigenvalues --- 0.02080 0.02127 0.02133 0.02169 0.02173 Eigenvalues --- 0.02188 0.02192 0.02202 0.02223 0.02295 Eigenvalues --- 0.02397 0.02427 0.02442 0.02496 0.02506 Eigenvalues --- 0.02608 0.04070 0.04665 0.04964 0.05440 Eigenvalues --- 0.05560 0.06112 0.06386 0.06757 0.07147 Eigenvalues --- 0.07545 0.08404 0.09384 0.11525 0.12769 Eigenvalues --- 0.14872 0.15684 0.15840 0.15925 0.15968 Eigenvalues --- 0.16003 0.16006 0.16016 0.16052 0.16113 Eigenvalues --- 0.16214 0.16471 0.18790 0.21044 0.22038 Eigenvalues --- 0.22746 0.22944 0.23068 0.23656 0.23822 Eigenvalues --- 0.23982 0.24246 0.24348 0.24790 0.25025 Eigenvalues --- 0.25177 0.25370 0.25685 0.25899 0.26323 Eigenvalues --- 0.27580 0.28393 0.31544 0.32620 0.34364 Eigenvalues --- 0.34467 0.34576 0.35007 0.35241 0.35329 Eigenvalues --- 0.35360 0.35409 0.35455 0.35595 0.35841 Eigenvalues --- 0.35874 0.35987 0.36334 0.36472 0.39401 Eigenvalues --- 0.40400 0.40931 0.41178 0.41896 0.42403 Eigenvalues --- 0.43103 0.43682 0.44929 0.45606 0.45711 Eigenvalues --- 0.46506 0.46588 0.46904 0.47308 0.48725 Eigenvalues --- 0.49485 0.50576 0.51480 0.52015 0.52093 Eigenvalues --- 0.53846 0.53980 0.54322 0.56295 0.57120 Eigenvalues --- 0.59789 0.65661 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.92830011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.39790437D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A25 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A26 1.85157 0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 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2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88437 -0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00001 -0.00001 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00000 -0.00000 -0.04216 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00001 -0.00001 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00001 -0.00001 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00001 -0.00001 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11155 D46 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93250 D48 1.21312 0.00000 0.00000 0.00001 0.00001 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00001 0.00001 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 0.00005 0.00005 -3.08469 D80 0.05717 0.00000 0.00000 0.00005 0.00005 0.05722 D81 0.06737 0.00000 0.00000 0.00005 0.00005 0.06742 D82 -3.07391 0.00000 0.00000 0.00005 0.00005 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.303436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190590 5.354110 7.722195 2 9 0 -0.344606 7.429139 1.436330 3 9 0 2.935291 10.161330 4.811835 4 8 0 2.705948 5.928595 5.037246 5 1 0 1.759603 5.737555 4.981064 6 7 0 5.192522 6.072615 1.650350 7 7 0 4.919220 8.139579 2.530222 8 7 0 4.746488 7.191462 3.479081 9 7 0 1.871241 7.726629 8.747200 10 7 0 -0.085102 9.145817 15.957065 11 6 0 5.184457 7.418018 1.456092 12 6 0 4.908879 5.969436 2.936402 13 6 0 4.399274 7.547555 4.832461 14 6 0 2.894545 7.320998 5.129489 15 6 0 2.003233 8.103136 4.109745 16 6 0 1.188530 7.401946 3.214817 17 6 0 0.434580 8.117091 2.295666 18 6 0 0.418778 9.513241 2.279169 19 6 0 1.253098 10.205496 3.141717 20 6 0 2.035539 9.495657 4.013511 21 6 0 2.541435 7.843364 6.467345 22 6 0 2.191611 7.121822 7.591968 23 6 0 1.765919 5.502189 9.344343 24 6 0 1.638464 6.848873 9.729040 25 6 0 1.271395 7.318900 11.074011 26 6 0 1.087335 6.426584 12.139287 27 6 0 0.738426 6.892052 13.397510 28 6 0 0.569006 8.267550 13.606998 29 6 0 0.752850 9.169308 12.548694 30 6 0 1.101154 8.693357 11.295436 31 6 0 0.208394 8.751764 14.903184 32 1 0 5.385838 7.880639 0.499131 33 1 0 4.813268 5.058833 3.509652 34 1 0 1.163272 6.319353 3.177500 35 1 0 -0.289920 10.011587 1.617397 36 1 0 2.551152 8.921211 6.593090 37 1 0 1.619575 4.619120 9.951751 38 1 0 1.218579 5.359179 11.999995 39 1 0 0.598094 6.196835 14.217737 40 1 0 0.621636 10.233136 12.713721 41 1 0 1.244540 9.382790 10.471190 42 1 0 4.654362 8.595581 4.973365 43 1 0 4.976508 6.932567 5.526998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088376 0.000000 3 F 5.668699 5.442117 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801175 4.455816 4.580467 0.967069 0.000000 6 N 6.811399 5.704889 5.639829 4.204148 4.794878 7 N 6.493138 5.423025 3.637198 4.009014 4.664711 8 N 5.283227 5.490771 3.725156 2.861208 3.645721 9 N 2.604125 7.645084 4.748376 4.206355 4.260594 10 N 9.347133 14.624161 11.591816 11.721046 11.640094 11 C 7.244792 5.529110 4.883188 4.602832 5.194133 12 C 5.538189 5.655092 4.998427 3.044359 3.761962 13 C 4.247358 5.835421 2.995913 2.351664 3.204068 14 C 3.329614 4.913575 2.858330 1.408142 1.953821 15 C 4.543352 3.621294 2.365973 2.466312 2.532692 16 C 5.051160 2.348247 3.635360 2.791875 2.493181 17 C 6.337575 1.348654 4.094335 4.179101 3.824819 18 C 7.075608 2.374155 3.628671 5.068315 4.832583 19 C 6.737627 3.628934 2.370869 4.898539 4.858214 20 C 5.561546 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814803 2.875553 2.395535 2.693460 22 C 1.772503 6.664738 4.185787 2.866171 2.986578 23 C 1.683341 8.408574 6.604442 4.429058 4.369627 24 C 2.562535 8.546246 6.069023 4.898914 4.877804 25 C 3.992491 9.772846 7.075508 6.358727 6.313715 26 C 4.677400 10.844762 8.429402 7.301156 7.222663 27 C 6.056670 12.022115 9.446069 8.642535 8.556415 28 C 6.763769 12.233674 9.302720 9.136623 9.067808 29 C 6.318063 11.301205 8.099762 8.410627 8.370155 30 C 5.010538 10.044423 6.896092 7.027390 7.002972 31 C 8.187781 13.542944 10.547899 10.561477 10.485236 32 H 8.292503 5.824104 5.459501 5.620211 6.150619 33 H 4.971031 6.043235 5.590882 2.744236 3.456963 34 H 4.758291 2.556755 4.535625 2.447693 1.986692 35 H 8.069299 2.589365 4.541899 6.110762 5.812241 36 H 3.758869 6.099498 2.204161 3.376442 3.655249 37 H 2.416027 9.179685 7.672414 5.200701 5.096885 38 H 4.386844 10.877468 8.813479 7.142575 7.049912 39 H 6.740793 12.875233 10.471424 9.423185 9.320739 40 H 7.154149 11.660857 8.233952 9.044429 9.016607 41 H 4.968123 9.379277 5.957606 6.602645 6.610182 42 H 4.912573 6.233850 2.330852 3.303515 4.067924 43 H 3.882236 6.730112 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008243 6.936247 6.025490 0.000000 10 N 15.555706 14.364395 13.522716 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014544 15.525198 12 C 1.320996 2.207852 1.346929 6.788251 14.302689 13 C 3.595904 2.433339 1.441873 4.663497 12.100450 14 C 4.352422 3.394934 2.484013 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654586 12.075070 16 C 4.499625 3.864042 3.573961 5.583796 12.923935 17 C 5.218652 4.490826 4.566159 6.621084 13.709930 18 C 5.917935 4.712107 5.055642 6.865643 13.692105 19 C 5.901181 4.252339 4.626228 6.160221 12.928528 20 C 5.221905 3.514927 3.597802 5.056111 12.135402 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738630 5.839260 4.842322 1.342754 8.902517 23 C 8.441832 7.958101 6.792549 2.305603 7.773699 24 C 8.859974 8.015750 6.988502 1.337404 6.858202 25 C 10.282696 9.326117 8.353171 2.437233 5.387201 26 C 11.269235 10.485791 9.432582 3.716299 4.831590 27 C 12.589926 11.710393 10.701843 4.858515 3.508415 28 C 13.006002 11.901080 11.008361 5.060242 2.592687 29 C 12.168570 10.899025 10.105389 4.217045 3.509944 30 C 10.799781 9.576704 8.754401 2.832155 4.831429 31 C 14.410309 13.253560 12.391085 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966981 16.446263 33 H 2.151416 3.234425 2.133893 6.573019 13.986979 34 H 4.316008 4.223664 3.700130 5.788196 13.147799 35 H 6.750834 5.610063 6.065012 7.792672 14.367240 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153790 8.852140 7.634788 3.342288 7.711076 38 H 11.109292 10.540492 9.402626 4.075716 5.629975 39 H 13.381458 12.611280 11.554964 5.821336 3.491205 40 H 12.672850 11.249705 10.561475 4.855654 3.492996 41 H 10.215236 8.837862 8.121277 2.471389 5.649684 42 H 4.206828 2.499406 2.052540 4.768928 11.975264 43 H 3.976755 3.231227 2.076993 4.543449 11.802740 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563592 1.563987 0.000000 16 C 4.365868 3.996323 3.598173 2.565737 1.398679 17 C 4.873902 5.004230 4.741150 3.836111 2.398280 18 C 5.270589 5.757735 5.121286 4.365739 2.801767 19 C 5.105581 5.599205 4.452156 3.868580 2.433043 20 C 4.557704 4.674450 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432164 22 C 6.833290 5.512335 3.559481 2.568577 3.622754 23 C 8.808026 7.152498 5.610272 4.727246 5.849979 24 C 9.018850 7.590056 5.664513 4.791294 5.769117 25 C 10.383942 9.015155 6.985188 6.162139 7.046390 26 C 11.484773 9.975283 8.100322 7.294056 8.253681 27 C 12.753090 11.299499 9.337642 8.555291 9.451405 28 C 13.025691 11.746380 9.601138 8.841507 9.606345 29 C 12.072778 10.950247 8.687159 7.940258 8.597444 30 C 10.729051 9.580812 7.345781 6.566469 7.266104 31 C 14.400153 13.154459 10.974200 10.236582 10.960863 32 H 1.081825 3.133764 4.456681 5.287718 4.952581 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510016 3.769635 3.836547 2.794792 2.180940 35 H 6.059821 6.716120 6.196502 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671416 37 H 9.629042 7.864986 6.519938 5.672733 6.812826 38 H 11.451677 9.805073 8.141213 7.339036 8.390532 39 H 13.615639 12.079036 10.215519 9.441063 10.381710 40 H 12.469100 11.495893 9.143148 8.436067 8.970737 41 H 10.032710 9.047176 6.716822 5.958797 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764666 1.092607 2.154870 3.495598 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550231 4.681524 4.983471 4.277766 3.001217 22 C 4.499344 5.668204 6.089964 5.494961 4.297070 23 C 6.443100 7.635052 8.235290 7.801067 6.666201 24 C 6.553123 7.636279 8.005440 7.403259 6.311133 25 C 7.860069 8.854192 9.104468 8.441212 7.427842 26 C 8.978181 10.009035 10.353567 9.760323 8.737650 27 C 10.205382 11.173361 11.427612 10.790046 9.824494 28 C 10.446555 11.313132 11.397106 10.665164 9.782328 29 C 9.509713 10.311791 10.280712 9.477085 8.637194 30 C 8.183628 9.042802 9.079147 8.294141 7.385335 31 C 11.806803 12.625510 12.648710 11.896926 11.066924 32 H 5.022100 5.272419 5.523188 5.428422 5.116997 33 H 4.326180 5.477190 6.377098 6.268838 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946851 4.857400 4.848446 3.904652 2.692595 37 H 7.301795 8.500333 9.179480 8.815808 7.695215 38 H 9.019598 10.119028 10.601432 10.097379 9.031157 39 H 11.084456 12.076833 12.391937 11.797314 10.820106 40 H 9.928051 10.632428 10.461323 9.592850 8.845148 41 H 7.522089 8.312474 8.234568 7.375506 6.506922 42 H 4.065617 5.020516 5.103035 4.185135 2.930818 43 H 4.462653 5.698571 6.162887 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381223 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224410 32 H 6.611475 7.815832 9.848787 10.014917 11.360998 33 H 4.654331 5.272032 6.597464 7.208635 8.652878 34 H 3.878792 4.603148 6.249872 6.590059 7.960256 35 H 6.019946 7.085495 9.179696 8.917408 9.955692 36 H 1.085201 2.089218 4.458216 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958006 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694860 3.885125 6.084211 5.896022 7.091704 43 H 2.764668 3.472114 5.189026 5.367187 6.681801 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745688 13.970245 12.973712 11.643849 33 H 9.498628 10.850566 11.413415 10.727874 9.359914 34 H 8.962751 10.244857 10.626526 9.803569 8.458170 35 H 11.200859 12.229475 12.146191 11.013176 9.865964 36 H 6.255096 7.328274 7.317860 6.226127 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293291 9.444723 9.557058 8.540291 7.252822 43 H 7.687916 8.939125 9.300251 8.493910 7.168935 31 32 33 34 35 31 C 0.000000 32 H 15.331065 0.000000 33 H 12.831804 4.165772 0.000000 34 H 12.013330 5.238448 3.875785 0.000000 35 H 13.354685 6.164875 7.358867 4.263599 0.000000 36 H 8.635676 6.801071 5.435323 4.512442 5.832506 37 H 6.602035 10.685236 7.203726 6.999249 10.108725 38 H 4.578058 12.489743 9.224854 8.874763 11.476881 39 H 2.673830 14.627298 11.563989 11.055373 13.195055 40 H 2.675627 13.320213 11.360374 10.322335 11.135907 41 H 4.595037 10.901778 8.938425 7.911332 9.007752 42 H 10.880825 4.589658 3.830965 4.538067 6.141133 43 H 10.675077 5.132819 2.758117 4.520724 7.245730 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214449 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335735 4.961976 4.307476 0.000000 41 H 4.118246 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057372 8.464776 10.376209 8.880180 43 H 3.312645 6.016600 7.648351 9.759137 9.028160 41 42 43 41 H 0.000000 42 H 6.517106 0.000000 43 H 6.661548 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149022 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986911412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000048 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2317. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2317. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000350 -0.000000044 -0.000000119 2 9 -0.000001367 0.000000850 0.000000614 3 9 0.000000136 -0.000000112 -0.000000083 4 8 -0.000000876 -0.000000051 -0.000000199 5 1 -0.000000954 0.000000172 0.000000033 6 7 -0.000001699 -0.000000539 -0.000000807 7 7 -0.000000923 -0.000000518 -0.000000664 8 7 -0.000000976 -0.000000515 -0.000000642 9 7 0.000000482 0.000000018 0.000000014 10 7 0.000002600 0.000000213 0.000000609 11 6 -0.000001354 -0.000000551 -0.000000742 12 6 -0.000001325 -0.000000535 -0.000000730 13 6 -0.000000546 -0.000000501 -0.000000533 14 6 -0.000000435 -0.000000107 -0.000000206 15 6 -0.000000535 0.000000132 0.000000100 16 6 -0.000000965 0.000000381 0.000000222 17 6 -0.000000997 0.000000603 0.000000430 18 6 -0.000000608 0.000000655 0.000000531 19 6 -0.000000281 0.000000301 0.000000316 20 6 -0.000000247 0.000000188 0.000000058 21 6 -0.000000052 -0.000000058 -0.000000142 22 6 0.000000027 -0.000000040 0.000000057 23 6 0.000000089 0.000000022 -0.000000002 24 6 0.000000509 -0.000000014 0.000000155 25 6 0.000000948 0.000000076 0.000000192 26 6 0.000000978 0.000000072 0.000000221 27 6 0.000001399 0.000000131 0.000000323 28 6 0.000001804 0.000000137 0.000000432 29 6 0.000001776 0.000000121 0.000000423 30 6 0.000001355 0.000000098 0.000000301 31 6 0.000002236 0.000000181 0.000000503 32 1 -0.000001496 -0.000000561 -0.000000777 33 1 -0.000001468 -0.000000534 -0.000000741 34 1 -0.000001233 0.000000385 0.000000203 35 1 -0.000000697 0.000000812 0.000000702 36 1 0.000000254 -0.000000074 -0.000000039 37 1 -0.000000021 0.000000010 0.000000020 38 1 0.000000677 0.000000031 0.000000147 39 1 0.000001429 0.000000109 0.000000324 40 1 0.000002084 0.000000164 0.000000478 41 1 0.000001323 0.000000095 0.000000293 42 1 -0.000000217 -0.000000547 -0.000000570 43 1 -0.000000485 -0.000000656 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 113 DE= -1.59D-11 DEPred=-3.30D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00345 0.00514 0.00662 0.00783 Eigenvalues --- 0.01157 0.01501 0.01543 0.01697 0.01801 Eigenvalues --- 0.01817 0.01843 0.02001 0.02040 0.02066 Eigenvalues --- 0.02081 0.02127 0.02133 0.02170 0.02173 Eigenvalues --- 0.02187 0.02193 0.02202 0.02224 0.02294 Eigenvalues --- 0.02397 0.02427 0.02453 0.02498 0.02508 Eigenvalues --- 0.02598 0.04061 0.04664 0.04969 0.05400 Eigenvalues --- 0.05544 0.06117 0.06366 0.06774 0.07191 Eigenvalues --- 0.07541 0.08404 0.09382 0.11592 0.12770 Eigenvalues --- 0.14891 0.15662 0.15830 0.15924 0.15966 Eigenvalues --- 0.16003 0.16006 0.16014 0.16051 0.16115 Eigenvalues --- 0.16209 0.16435 0.18778 0.21045 0.22040 Eigenvalues --- 0.22751 0.22939 0.23067 0.23656 0.23813 Eigenvalues --- 0.23982 0.24241 0.24342 0.24788 0.25027 Eigenvalues --- 0.25168 0.25373 0.25689 0.25902 0.26320 Eigenvalues --- 0.27578 0.28401 0.31538 0.32648 0.34350 Eigenvalues --- 0.34471 0.34557 0.35009 0.35240 0.35329 Eigenvalues --- 0.35360 0.35411 0.35455 0.35595 0.35843 Eigenvalues --- 0.35871 0.35989 0.36317 0.36391 0.39405 Eigenvalues --- 0.40409 0.40927 0.41161 0.41903 0.42408 Eigenvalues --- 0.43161 0.43677 0.44942 0.45609 0.45708 Eigenvalues --- 0.46513 0.46589 0.46896 0.47300 0.48709 Eigenvalues --- 0.49484 0.50554 0.51469 0.51983 0.52094 Eigenvalues --- 0.53853 0.53936 0.54325 0.56293 0.57102 Eigenvalues --- 0.59792 0.65682 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.19661031D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.98717260D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93383 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93200 0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85158 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2.04146 A45 2.01172 0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78164 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41187 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07972 -0.00000 0.00000 -0.00001 -0.00001 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02490 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04216 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00001 0.00001 2.00237 D42 -1.08528 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00001 0.00001 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11155 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02600 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93250 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00001 -0.00001 1.21312 D49 2.25162 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00001 -0.00001 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00001 0.00001 0.07766 D72 -3.12267 0.00000 0.00000 0.00001 0.00001 -3.12265 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00001 0.00001 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00009 -0.00009 -3.08478 D80 0.05722 -0.00000 0.00000 -0.00009 -0.00009 0.05713 D81 0.06742 -0.00000 0.00000 -0.00010 -0.00010 0.06732 D82 -3.07386 -0.00000 0.00000 -0.00009 -0.00009 -3.07396 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13433 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13603 D94 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000384 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.532594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190633 5.354106 7.722205 2 9 0 -0.344633 7.429096 1.436373 3 9 0 2.935282 10.161327 4.811829 4 8 0 2.705984 5.928590 5.037253 5 1 0 1.759640 5.737539 4.981078 6 7 0 5.192518 6.072648 1.650325 7 7 0 4.919207 8.139606 2.530208 8 7 0 4.746493 7.191483 3.479065 9 7 0 1.871258 7.726625 8.747202 10 7 0 -0.085140 9.145833 15.957046 11 6 0 5.184439 7.418051 1.456072 12 6 0 4.908890 5.969461 2.936380 13 6 0 4.399290 7.547569 4.832450 14 6 0 2.894566 7.320995 5.129492 15 6 0 2.003234 8.103122 4.109755 16 6 0 1.188527 7.401922 3.214841 17 6 0 0.434559 8.117057 2.295696 18 6 0 0.418744 9.513207 2.279196 19 6 0 1.253068 10.205472 3.141731 20 6 0 2.035526 9.495643 4.013518 21 6 0 2.541458 7.843360 6.467349 22 6 0 2.191639 7.121817 7.591974 23 6 0 1.765950 5.502186 9.344350 24 6 0 1.638481 6.848869 9.729042 25 6 0 1.271399 7.318899 11.074009 26 6 0 1.087228 6.426579 12.139263 27 6 0 0.738309 6.892051 13.397481 28 6 0 0.568989 8.267559 13.606988 29 6 0 0.752941 9.169321 12.548706 30 6 0 1.101255 8.693365 11.295453 31 6 0 0.208365 8.751777 14.903170 32 1 0 5.385805 7.880678 0.499111 33 1 0 4.813294 5.058855 3.509627 34 1 0 1.163277 6.319328 3.177527 35 1 0 -0.289968 10.011545 1.617432 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619618 4.619116 9.951760 38 1 0 1.218386 5.359165 11.999956 39 1 0 0.597891 6.196830 14.217690 40 1 0 0.621804 10.233156 12.713748 41 1 0 1.244724 9.382802 10.471225 42 1 0 4.654367 8.595597 4.973353 43 1 0 4.976537 6.932585 5.526979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704890 5.639816 4.204151 4.794879 7 N 6.493147 5.423035 3.637184 4.009018 4.664714 8 N 5.283239 5.490775 3.725147 2.861210 3.645722 9 N 2.604125 7.645058 4.748377 4.206355 4.260588 10 N 9.347136 14.624106 11.591809 11.721046 11.640084 11 C 7.244803 5.529118 4.883173 4.602835 5.194135 12 C 5.538204 5.655092 4.998418 3.044361 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621293 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791875 2.493178 17 C 6.337562 1.348654 4.094335 4.179101 3.824816 18 C 7.075597 2.374155 3.628671 5.068315 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875555 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986574 23 C 1.683341 8.408546 6.604444 4.429060 4.369619 24 C 2.562535 8.546214 6.069025 4.898915 4.877797 25 C 3.992492 9.772806 7.075508 6.358728 6.313707 26 C 4.677403 10.844682 8.429409 7.301158 7.222640 27 C 6.056673 12.022034 9.446072 8.642536 8.556393 28 C 6.763772 12.233626 9.302716 9.136623 9.067799 29 C 6.318065 11.301195 8.099751 8.410627 8.370159 30 C 5.010539 10.044423 6.896082 7.027390 7.002979 31 C 8.187784 13.542891 10.547894 10.561477 10.485227 32 H 8.292513 5.824114 5.459484 5.620215 6.150622 33 H 4.971050 6.043231 5.590875 2.744237 3.456961 34 H 4.758278 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179656 7.672416 5.200701 5.096877 38 H 4.386849 10.877359 8.813493 7.142579 7.049877 39 H 6.740796 12.875127 10.471431 9.423186 9.320709 40 H 7.154150 11.660872 8.233934 9.044428 9.016620 41 H 4.968123 9.379316 5.957588 6.602644 6.610204 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555720 14.364399 13.522728 7.604176 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788261 14.302707 13 C 3.595904 2.433339 1.441873 4.663506 12.100463 14 C 4.352420 3.394934 2.484012 3.781470 11.377372 15 C 4.510339 3.316504 2.958771 4.654576 12.075051 16 C 4.499625 3.864049 3.573964 5.583778 12.923902 17 C 5.218648 4.490832 4.566160 6.621062 13.709885 18 C 5.917925 4.712107 5.055640 6.865623 13.692058 19 C 5.901169 4.252333 4.626223 6.160207 12.928493 20 C 5.221894 3.514919 3.597795 5.056103 12.135380 21 C 5.776440 4.608962 3.770539 2.379186 9.932261 22 C 6.738636 5.839263 4.842329 1.342754 8.902517 23 C 8.441849 7.958112 6.792564 2.305603 7.773703 24 C 8.859987 8.015758 6.988515 1.337405 6.858203 25 C 10.282711 9.326125 8.353184 2.437233 5.387201 26 C 11.269272 10.485822 9.432620 3.716301 4.831590 27 C 12.589960 11.710420 10.701877 4.858517 3.508415 28 C 13.006016 11.901085 11.008374 5.060241 2.592687 29 C 12.168564 10.899009 10.105379 4.217042 3.509945 30 C 10.799773 9.576686 8.754389 2.832150 4.831430 31 C 14.410323 13.253564 12.391097 6.458489 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987004 34 H 4.316014 4.223676 3.700137 5.788178 13.147767 35 H 6.750825 5.610063 6.065011 7.792649 14.367183 36 H 6.286650 4.767131 4.184323 2.555288 9.730581 37 H 9.153807 8.852151 7.634802 3.342289 7.711085 38 H 11.109349 10.540543 9.402686 4.075723 5.629973 39 H 13.381505 12.611320 11.555012 5.821338 3.491205 40 H 12.672829 11.249672 10.561449 4.855649 3.492996 41 H 10.215208 8.837823 8.121241 2.471381 5.649684 42 H 4.206827 2.499405 2.052540 4.768935 11.975274 43 H 3.976756 3.231226 2.076993 4.543467 11.802768 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365873 3.996322 3.598176 2.565738 1.398679 17 C 4.873904 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121287 4.365739 2.801767 19 C 5.105569 5.599195 4.452156 3.868581 2.433042 20 C 4.557694 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152517 5.610286 4.727247 5.849970 24 C 9.018860 7.590072 5.664527 4.791295 5.769106 25 C 10.383951 9.015173 6.985203 6.162139 7.046376 26 C 11.484804 9.975325 8.100363 7.294061 8.253657 27 C 12.753118 11.299538 9.337679 8.555295 9.451380 28 C 13.025698 11.746398 9.601152 8.841506 9.606327 29 C 12.072765 10.950244 8.687149 7.940252 8.597436 30 C 10.729037 9.580806 7.345767 6.566463 7.266099 31 C 14.400159 13.154477 10.974213 10.236580 10.960844 32 H 1.081825 3.133764 4.456680 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379757 4.186186 34 H 4.510027 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671414 37 H 9.629055 7.865005 6.519950 5.672734 6.812817 38 H 11.451728 9.805136 8.141278 7.339048 8.390504 39 H 13.615679 12.079088 10.215570 9.441070 10.381680 40 H 12.469071 11.495875 9.143120 8.436057 8.970735 41 H 10.032676 9.047149 6.716781 5.958786 6.533086 42 H 3.746847 3.333261 1.087787 2.178507 2.831403 43 H 4.105020 2.764668 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494953 4.297065 23 C 6.443081 7.635029 8.235269 7.801053 6.666194 24 C 6.553102 7.636253 8.005415 7.403242 6.311123 25 C 7.860044 8.854159 9.104436 8.441189 7.427829 26 C 8.978132 10.008970 10.353505 9.760282 8.737628 27 C 10.205334 11.173295 11.427548 10.790002 9.824471 28 C 10.446525 11.313092 11.397065 10.665134 9.782310 29 C 9.509705 10.311781 10.280700 9.477074 8.637184 30 C 8.183626 9.042800 9.079144 8.294136 7.385329 31 C 11.806772 12.625467 12.648666 11.896893 11.066904 32 H 5.022105 5.272422 5.523183 5.428409 5.116985 33 H 4.326176 5.477184 6.377090 6.268829 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848443 3.904650 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019534 10.118943 10.601352 10.097329 9.031133 39 H 11.084394 12.076749 12.391856 11.797260 10.820078 40 H 9.928056 10.632438 10.461331 9.592850 8.845142 41 H 7.522111 8.312505 8.234597 7.375523 6.506926 42 H 4.065622 5.020521 5.103038 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501401 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556707 1.471262 0.000000 26 C 6.024339 4.730847 3.021044 2.508260 1.401755 27 C 7.223785 5.989063 4.406319 3.777515 2.421757 28 C 7.419234 6.334518 5.220162 4.265555 2.794516 29 C 6.476100 5.552596 4.974130 3.757550 2.422311 30 C 5.109528 4.168268 3.798980 2.478794 1.402549 31 C 8.799523 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014924 11.361004 33 H 4.654334 5.272043 6.597487 7.208656 8.652901 34 H 3.878787 4.603136 6.249851 6.590037 7.960230 35 H 6.019941 7.085481 9.179672 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944407 38 H 6.207373 4.846078 2.715239 2.748226 2.168120 39 H 8.158205 6.877191 5.059282 4.653594 3.405199 40 H 6.957995 6.194949 5.919797 4.625527 3.406408 41 H 4.481342 3.781374 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084222 5.896033 7.091716 43 H 2.764673 3.472127 5.189049 5.367212 6.681829 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493410 13.745711 13.970248 12.973696 11.643832 33 H 9.498676 10.850612 11.413440 10.727877 9.359914 34 H 8.962700 10.244807 10.626497 9.803562 8.458169 35 H 11.200784 12.229397 12.146141 11.013163 9.865961 36 H 6.255102 7.328277 7.317857 6.226116 4.926089 37 H 2.887132 4.220893 5.270261 5.310332 4.321310 38 H 1.084427 2.129152 3.385708 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877716 3.412338 2.159686 1.084519 2.147648 41 H 3.398000 3.875987 3.396085 2.145543 1.084093 42 H 8.293333 9.444761 9.557069 8.540273 7.252800 43 H 7.687982 8.939185 9.300279 8.493904 7.168923 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831830 4.165772 0.000000 34 H 12.013299 5.238460 3.875785 0.000000 35 H 13.354631 6.164871 7.358859 4.263599 0.000000 36 H 8.635671 6.801064 5.435323 4.512438 5.832502 37 H 6.602044 10.685248 7.203750 6.999228 10.108701 38 H 4.578057 12.489790 9.224925 8.874695 11.476784 39 H 2.673830 14.627333 11.564049 11.055309 13.194955 40 H 2.675628 13.320181 11.360362 10.322343 11.135918 41 H 4.595037 10.901743 8.938403 7.911355 9.007788 42 H 10.880835 4.589658 3.830965 4.538073 6.141137 43 H 10.675105 5.132820 2.758119 4.520726 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610494 2.214445 0.000000 39 H 8.328987 4.661681 2.450518 0.000000 40 H 6.550274 6.335745 4.961975 4.307476 0.000000 41 H 4.118225 4.806568 4.304342 4.960324 2.477911 42 H 2.674514 7.057382 8.464845 10.376263 8.880140 43 H 3.312648 6.016621 7.648449 9.759218 9.028130 41 42 43 41 H 0.000000 42 H 6.517051 0.000000 43 H 6.661498 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991194500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000090 -0.000050 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1978 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2587 1765. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 6 cycles NFock= 6 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 -0.000000398 -0.000000028 -0.000000032 2 9 -0.000001352 0.000000840 0.000000596 3 9 0.000000161 -0.000000143 -0.000000116 4 8 -0.000000790 -0.000000128 -0.000000207 5 1 -0.000000979 0.000000190 0.000000018 6 7 -0.000001518 -0.000000566 -0.000000857 7 7 -0.000000993 -0.000000580 -0.000000688 8 7 -0.000000789 -0.000000567 -0.000000662 9 7 0.000000526 -0.000000016 -0.000000016 10 7 0.000002607 0.000000203 0.000000561 11 6 -0.000001415 -0.000000480 -0.000000730 12 6 -0.000001548 -0.000000467 -0.000000681 13 6 -0.000000616 -0.000000493 -0.000000489 14 6 -0.000000496 0.000000042 -0.000000222 15 6 -0.000000461 -0.000000041 0.000000236 16 6 -0.000000947 0.000000451 0.000000183 17 6 -0.000001023 0.000000666 0.000000417 18 6 -0.000000601 0.000000519 0.000000504 19 6 -0.000000304 0.000000423 0.000000303 20 6 -0.000000270 0.000000223 0.000000113 21 6 -0.000000045 -0.000000164 -0.000000187 22 6 0.000000041 0.000000042 0.000000093 23 6 0.000000109 0.000000001 -0.000000060 24 6 0.000000410 0.000000002 0.000000226 25 6 0.000000972 0.000000116 0.000000175 26 6 0.000001001 0.000000064 0.000000163 27 6 0.000001409 0.000000149 0.000000339 28 6 0.000001826 0.000000080 0.000000328 29 6 0.000001753 0.000000159 0.000000415 30 6 0.000001360 0.000000019 0.000000241 31 6 0.000002197 0.000000240 0.000000684 32 1 -0.000001476 -0.000000575 -0.000000795 33 1 -0.000001473 -0.000000548 -0.000000715 34 1 -0.000001259 0.000000383 0.000000191 35 1 -0.000000719 0.000000811 0.000000698 36 1 0.000000259 -0.000000064 -0.000000032 37 1 0.000000007 0.000000010 0.000000032 38 1 0.000000696 0.000000031 0.000000130 39 1 0.000001435 0.000000107 0.000000343 40 1 0.000002067 0.000000173 0.000000485 41 1 0.000001311 0.000000101 0.000000287 42 1 -0.000000181 -0.000000531 -0.000000571 43 1 -0.000000491 -0.000000654 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000030 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 114 DE= -1.59D-11 DEPred=-8.53D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00315 0.00516 0.00660 0.00787 Eigenvalues --- 0.01159 0.01503 0.01547 0.01696 0.01800 Eigenvalues --- 0.01817 0.01849 0.02005 0.02037 0.02066 Eigenvalues --- 0.02081 0.02127 0.02133 0.02170 0.02173 Eigenvalues --- 0.02188 0.02194 0.02202 0.02224 0.02295 Eigenvalues --- 0.02398 0.02429 0.02450 0.02497 0.02507 Eigenvalues --- 0.02600 0.04071 0.04664 0.04960 0.05441 Eigenvalues --- 0.05559 0.06114 0.06373 0.06784 0.07172 Eigenvalues --- 0.07543 0.08405 0.09381 0.11583 0.12767 Eigenvalues --- 0.14863 0.15679 0.15838 0.15926 0.15969 Eigenvalues --- 0.16003 0.16006 0.16015 0.16053 0.16116 Eigenvalues --- 0.16214 0.16498 0.18791 0.21042 0.22039 Eigenvalues --- 0.22747 0.22939 0.23066 0.23663 0.23828 Eigenvalues --- 0.23992 0.24251 0.24347 0.24789 0.25024 Eigenvalues --- 0.25175 0.25372 0.25686 0.25901 0.26323 Eigenvalues --- 0.27577 0.28400 0.31576 0.32663 0.34360 Eigenvalues --- 0.34498 0.34576 0.35009 0.35242 0.35329 Eigenvalues --- 0.35360 0.35409 0.35455 0.35596 0.35844 Eigenvalues --- 0.35872 0.35991 0.36328 0.36480 0.39402 Eigenvalues --- 0.40386 0.40927 0.41200 0.41906 0.42404 Eigenvalues --- 0.43169 0.43693 0.44950 0.45609 0.45701 Eigenvalues --- 0.46513 0.46589 0.46903 0.47294 0.48731 Eigenvalues --- 0.49489 0.50558 0.51462 0.52024 0.52092 Eigenvalues --- 0.53842 0.53947 0.54338 0.56302 0.57100 Eigenvalues --- 0.59799 0.65714 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.03620736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52362 0.47638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 0.00000 1.95569 A23 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0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 -0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 -0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 -0.00000 0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93330 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 0.00000 -0.00000 2.00237 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 -0.00000 0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93252 0.00000 0.00001 -0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 -0.00000 0.00000 1.21312 D49 2.25161 0.00000 0.00001 -0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 -0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 -0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 -0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 -0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07766 D72 -3.12265 0.00000 -0.00001 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00000 0.00000 -3.13066 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08478 0.00000 0.00004 0.00000 0.00005 -3.08474 D80 0.05713 0.00000 0.00004 0.00000 0.00004 0.05717 D81 0.06732 0.00000 0.00005 0.00000 0.00005 0.06737 D82 -3.07396 0.00000 0.00004 0.00000 0.00005 -3.07391 D83 -3.13888 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13603 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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=-5.644169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190616 5.354107 7.722200 2 9 0 -0.344630 7.429118 1.436366 3 9 0 2.935294 10.161327 4.811831 4 8 0 2.705973 5.928591 5.037250 5 1 0 1.759629 5.737545 4.981072 6 7 0 5.192518 6.072632 1.650331 7 7 0 4.919212 8.139593 2.530210 8 7 0 4.746493 7.191473 3.479068 9 7 0 1.871254 7.726627 8.747201 10 7 0 -0.085132 9.145828 15.957050 11 6 0 5.184445 7.418036 1.456076 12 6 0 4.908887 5.969449 2.936385 13 6 0 4.399288 7.547561 4.832452 14 6 0 2.894562 7.320996 5.129491 15 6 0 2.003236 8.103128 4.109754 16 6 0 1.188527 7.401933 3.214836 17 6 0 0.434564 8.117073 2.295693 18 6 0 0.418754 9.513223 2.279195 19 6 0 1.253081 10.205483 3.141732 20 6 0 2.035535 9.495649 4.013519 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191631 7.121819 7.591971 23 6 0 1.765936 5.502187 9.344346 24 6 0 1.638474 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087276 6.426582 12.139272 27 6 0 0.738359 6.892052 13.397492 28 6 0 0.568992 8.267556 13.606990 29 6 0 0.752895 9.169316 12.548697 30 6 0 1.101207 8.693362 11.295442 31 6 0 0.208371 8.751773 14.903173 32 1 0 5.385815 7.880660 0.499114 33 1 0 4.813286 5.058844 3.509634 34 1 0 1.163272 6.319340 3.177521 35 1 0 -0.289955 10.011565 1.617432 36 1 0 2.551170 8.921208 6.593092 37 1 0 1.619596 4.619118 9.951755 38 1 0 1.218474 5.359172 11.999973 39 1 0 0.597980 6.196833 14.217709 40 1 0 0.621722 10.233148 12.713732 41 1 0 1.244638 9.382796 10.471206 42 1 0 4.654371 8.595588 4.973355 43 1 0 4.976531 6.932575 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811409 5.704896 5.639820 4.204150 4.794877 7 N 6.493145 5.423034 3.637187 4.009015 4.664710 8 N 5.283236 5.490777 3.725149 2.861209 3.645720 9 N 2.604125 7.645061 4.748377 4.206355 4.260591 10 N 9.347135 14.624114 11.591813 11.721046 11.640087 11 C 7.244800 5.529120 4.883177 4.602833 5.194132 12 C 5.538201 5.655097 4.998420 3.044360 3.761961 13 C 4.247366 5.835425 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466312 2.532690 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824815 18 C 7.075595 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986576 23 C 1.683341 8.408548 6.604444 4.429059 4.369622 24 C 2.562535 8.546217 6.069025 4.898915 4.877799 25 C 3.992492 9.772811 7.075508 6.358728 6.313709 26 C 4.677402 10.844705 8.429406 7.301157 7.222649 27 C 6.056671 12.022056 9.446072 8.642535 8.556402 28 C 6.763771 12.233632 9.302719 9.136623 9.067802 29 C 6.318064 11.301184 8.099757 8.410627 8.370156 30 C 5.010538 10.044408 6.896087 7.027390 7.002974 31 C 8.187783 13.542898 10.547897 10.561477 10.485230 32 H 8.292511 5.824116 5.459489 5.620213 6.150618 33 H 4.971046 6.043238 5.590877 2.744237 3.456962 34 H 4.758280 2.556754 4.535626 2.447694 1.986687 35 H 8.069284 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096879 38 H 4.386847 10.877397 8.813487 7.142577 7.049893 39 H 6.740795 12.875161 10.471428 9.423186 9.320721 40 H 7.154150 11.660849 8.233943 9.044429 9.016613 41 H 4.968123 9.379284 5.957597 6.602645 6.610193 42 H 4.912580 6.233855 2.330849 3.303515 4.067923 43 H 3.882250 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936250 6.025496 0.000000 10 N 15.555717 14.364401 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788259 14.302703 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510343 3.316505 2.958772 4.654577 12.075054 16 C 4.499630 3.864048 3.573966 5.583780 12.923908 17 C 5.218656 4.490833 4.566163 6.621064 13.709891 18 C 5.917935 4.712111 5.055644 6.865623 13.692064 19 C 5.901178 4.252338 4.626228 6.160206 12.928498 20 C 5.221900 3.514923 3.597799 5.056103 12.135384 21 C 5.776440 4.608962 3.770539 2.379186 9.932262 22 C 6.738635 5.839263 4.842328 1.342754 8.902517 23 C 8.441845 7.958110 6.792561 2.305603 7.773701 24 C 8.859984 8.015757 6.988512 1.337405 6.858202 25 C 10.282707 9.326124 8.353182 2.437233 5.387201 26 C 11.269258 10.485810 9.432606 3.716300 4.831590 27 C 12.589948 11.710410 10.701865 4.858516 3.508415 28 C 13.006013 11.901085 11.008372 5.060241 2.592687 29 C 12.168570 10.899019 10.105387 4.217043 3.509945 30 C 10.799779 9.576697 8.754398 2.832152 4.831430 31 C 14.410320 13.253565 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573030 13.986998 34 H 4.316017 4.223674 3.700137 5.788180 13.147773 35 H 6.750836 5.610068 6.065016 7.792648 14.367188 36 H 6.286652 4.767132 4.184324 2.555288 9.730584 37 H 9.153803 8.852149 7.634799 3.342289 7.711081 38 H 11.109327 10.540522 9.402662 4.075719 5.629974 39 H 13.381488 12.611305 11.554994 5.821337 3.491205 40 H 12.672841 11.249689 10.561465 4.855651 3.492996 41 H 10.215223 8.837843 8.121261 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975275 43 H 3.976755 3.231227 2.076993 4.543464 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791066 2.563593 1.563987 0.000000 16 C 4.365874 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004233 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121289 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557699 4.674447 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559488 2.568578 3.622747 23 C 8.808035 7.152512 5.610284 4.727247 5.849970 24 C 9.018858 7.590068 5.664524 4.791295 5.769106 25 C 10.383949 9.015168 6.985200 6.162139 7.046378 26 C 11.484793 9.975310 8.100348 7.294059 8.253663 27 C 12.753108 11.299525 9.337666 8.555294 9.451386 28 C 13.025698 11.746394 9.601149 8.841506 9.606330 29 C 12.072774 10.950249 8.687158 7.940255 8.597434 30 C 10.729046 9.580812 7.345777 6.566465 7.266096 31 C 14.400159 13.154473 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510026 3.769642 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196505 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629052 7.865001 6.519949 5.672734 6.812817 38 H 11.451708 9.805111 8.141252 7.339042 8.390512 39 H 13.615663 12.079068 10.215550 9.441067 10.381689 40 H 12.469087 11.495887 9.143137 8.436062 8.970730 41 H 10.032694 9.047164 6.716804 5.958791 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001214 22 C 4.499332 5.668191 6.089951 5.494951 4.297064 23 C 6.443083 7.635031 8.235269 7.801053 6.666194 24 C 6.553105 7.636255 8.005416 7.403242 6.311124 25 C 7.860047 8.854163 9.104438 8.441191 7.427830 26 C 8.978147 10.008989 10.353521 9.760292 8.737634 27 C 10.205347 11.173313 11.427564 10.790013 9.824477 28 C 10.446529 11.313097 11.397069 10.665137 9.782313 29 C 9.509699 10.311773 10.280691 9.477068 8.637183 30 C 8.183618 9.042788 9.079132 8.294128 7.385327 31 C 11.806777 12.625473 12.648671 11.896897 11.066908 32 H 5.022106 5.272426 5.523191 5.428418 5.116991 33 H 4.326182 5.477192 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848441 3.904648 2.692594 37 H 7.301777 8.500310 9.179459 8.815793 7.695207 38 H 9.019556 10.118972 10.601378 10.097344 9.031140 39 H 11.084414 12.076776 12.391880 11.797275 10.820086 40 H 9.928044 10.632419 10.461312 9.592839 8.845139 41 H 7.522092 8.312479 8.234570 7.375505 6.506918 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014923 11.361003 33 H 4.654333 5.272041 6.597481 7.208650 8.652895 34 H 3.878787 4.603137 6.249854 6.590040 7.960234 35 H 6.019940 7.085480 9.179671 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694860 3.885130 6.084221 5.896032 7.091715 43 H 2.764672 3.472125 5.189045 5.367207 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745703 13.970249 12.973705 11.643842 33 H 9.498659 10.850596 11.413433 10.727880 9.359918 34 H 8.962716 10.244822 10.626502 9.803557 8.458161 35 H 11.200803 12.229415 12.146145 11.013150 9.865945 36 H 6.255099 7.328276 7.317859 6.226121 4.926095 37 H 2.887131 4.220891 5.270257 5.310328 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444748 9.557069 8.540286 7.252815 43 H 7.687958 8.939164 9.300273 8.493914 7.168935 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013304 5.238458 3.875790 0.000000 35 H 13.354636 6.164881 7.358868 4.263599 0.000000 36 H 8.635674 6.801067 5.435323 4.512439 5.832500 37 H 6.602040 10.685245 7.203744 6.999231 10.108699 38 H 4.578058 12.489771 9.224897 8.874719 11.476814 39 H 2.673830 14.627320 11.564026 11.055331 13.194984 40 H 2.675628 13.320198 11.360372 10.322330 11.135893 41 H 4.595037 10.901760 8.938417 7.911336 9.007755 42 H 10.880836 4.589658 3.830965 4.538072 6.141138 43 H 10.675100 5.132820 2.758118 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118235 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464817 10.376243 8.880163 43 H 3.312646 6.016619 7.648411 9.759188 9.028151 41 42 43 41 H 0.000000 42 H 6.517081 0.000000 43 H 6.661528 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990064051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2620 2485. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000362 -0.000000041 -0.000000088 2 9 -0.000001380 0.000000831 0.000000599 3 9 0.000000125 -0.000000118 -0.000000095 4 8 -0.000000869 -0.000000071 -0.000000201 5 1 -0.000000926 0.000000180 0.000000030 6 7 -0.000001653 -0.000000566 -0.000000787 7 7 -0.000000936 -0.000000510 -0.000000653 8 7 -0.000000921 -0.000000518 -0.000000655 9 7 0.000000474 -0.000000016 0.000000110 10 7 0.000002597 0.000000216 0.000000605 11 6 -0.000001377 -0.000000541 -0.000000740 12 6 -0.000001390 -0.000000547 -0.000000731 13 6 -0.000000508 -0.000000470 -0.000000541 14 6 -0.000000527 -0.000000126 -0.000000187 15 6 -0.000000554 0.000000162 0.000000048 16 6 -0.000000941 0.000000387 0.000000234 17 6 -0.000000993 0.000000609 0.000000449 18 6 -0.000000663 0.000000594 0.000000486 19 6 -0.000000252 0.000000406 0.000000331 20 6 -0.000000216 0.000000123 0.000000122 21 6 -0.000000043 -0.000000076 -0.000000068 22 6 0.000000057 -0.000000026 -0.000000049 23 6 0.000000069 0.000000017 0.000000028 24 6 0.000000504 0.000000035 0.000000089 25 6 0.000000948 0.000000054 0.000000204 26 6 0.000000986 0.000000076 0.000000197 27 6 0.000001409 0.000000072 0.000000310 28 6 0.000001809 0.000000143 0.000000391 29 6 0.000001779 0.000000157 0.000000381 30 6 0.000001350 0.000000083 0.000000300 31 6 0.000002227 0.000000199 0.000000571 32 1 -0.000001489 -0.000000560 -0.000000775 33 1 -0.000001461 -0.000000528 -0.000000746 34 1 -0.000001227 0.000000392 0.000000194 35 1 -0.000000685 0.000000820 0.000000686 36 1 0.000000256 -0.000000089 -0.000000043 37 1 0.000000004 0.000000028 0.000000012 38 1 0.000000680 0.000000049 0.000000148 39 1 0.000001429 0.000000111 0.000000337 40 1 0.000002078 0.000000165 0.000000483 41 1 0.000001320 0.000000094 0.000000297 42 1 -0.000000222 -0.000000550 -0.000000570 43 1 -0.000000504 -0.000000651 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000730 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 0.000000007 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 115 DE= 1.05D-11 DEPred=-5.64D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00346 0.00513 0.00659 0.00786 Eigenvalues --- 0.01159 0.01504 0.01542 0.01697 0.01801 Eigenvalues --- 0.01816 0.01849 0.02002 0.02040 0.02066 Eigenvalues --- 0.02082 0.02127 0.02133 0.02170 0.02173 Eigenvalues --- 0.02188 0.02194 0.02202 0.02223 0.02297 Eigenvalues --- 0.02398 0.02429 0.02453 0.02498 0.02507 Eigenvalues --- 0.02600 0.04055 0.04673 0.04964 0.05423 Eigenvalues --- 0.05554 0.06123 0.06376 0.06793 0.07204 Eigenvalues --- 0.07544 0.08405 0.09383 0.11635 0.12782 Eigenvalues --- 0.14912 0.15675 0.15839 0.15926 0.15967 Eigenvalues --- 0.16002 0.16006 0.16016 0.16052 0.16116 Eigenvalues --- 0.16212 0.16458 0.18800 0.21036 0.22040 Eigenvalues --- 0.22750 0.22953 0.23069 0.23661 0.23819 Eigenvalues --- 0.23993 0.24245 0.24351 0.24789 0.25023 Eigenvalues --- 0.25172 0.25374 0.25691 0.25902 0.26317 Eigenvalues --- 0.27581 0.28404 0.31586 0.32660 0.34355 Eigenvalues --- 0.34495 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35411 0.35455 0.35595 0.35844 Eigenvalues --- 0.35873 0.35992 0.36334 0.36420 0.39413 Eigenvalues --- 0.40404 0.40935 0.41201 0.41903 0.42405 Eigenvalues --- 0.43175 0.43714 0.44920 0.45608 0.45703 Eigenvalues --- 0.46502 0.46591 0.46904 0.47294 0.48729 Eigenvalues --- 0.49500 0.50580 0.51473 0.52020 0.52093 Eigenvalues --- 0.53867 0.53954 0.54322 0.56316 0.57100 Eigenvalues --- 0.59808 0.65704 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.93459350D-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= 3.91174446D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 -0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21312 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12265 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08474 -0.00000 0.00000 -0.00004 -0.00004 -3.08478 D80 0.05717 -0.00000 0.00000 -0.00004 -0.00004 0.05713 D81 0.06737 -0.00000 0.00000 -0.00004 -0.00004 0.06732 D82 -3.07391 -0.00000 0.00000 -0.00004 -0.00004 -3.07395 D83 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13603 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.484559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190632 5.354106 7.722204 2 9 0 -0.344634 7.429098 1.436374 3 9 0 2.935283 10.161327 4.811829 4 8 0 2.705984 5.928590 5.037252 5 1 0 1.759640 5.737539 4.981077 6 7 0 5.192519 6.072645 1.650326 7 7 0 4.919207 8.139604 2.530207 8 7 0 4.746493 7.191482 3.479065 9 7 0 1.871258 7.726625 8.747202 10 7 0 -0.085140 9.145833 15.957046 11 6 0 5.184440 7.418049 1.456071 12 6 0 4.908891 5.969460 2.936381 13 6 0 4.399290 7.547569 4.832450 14 6 0 2.894566 7.320996 5.129492 15 6 0 2.003234 8.103123 4.109756 16 6 0 1.188526 7.401923 3.214841 17 6 0 0.434558 8.117059 2.295698 18 6 0 0.418743 9.513209 2.279198 19 6 0 1.253068 10.205473 3.141733 20 6 0 2.035526 9.495644 4.013519 21 6 0 2.541459 7.843361 6.467349 22 6 0 2.191639 7.121817 7.591973 23 6 0 1.765949 5.502186 9.344349 24 6 0 1.638480 6.848869 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087231 6.426579 12.139263 27 6 0 0.738312 6.892051 13.397481 28 6 0 0.568989 8.267558 13.606988 29 6 0 0.752938 9.169320 12.548705 30 6 0 1.101251 8.693365 11.295452 31 6 0 0.208365 8.751776 14.903169 32 1 0 5.385806 7.880674 0.499110 33 1 0 4.813295 5.058854 3.509629 34 1 0 1.163276 6.319329 3.177527 35 1 0 -0.289970 10.011546 1.617435 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619617 4.619116 9.951759 38 1 0 1.218392 5.359166 11.999956 39 1 0 0.597896 6.196830 14.217690 40 1 0 0.621798 10.233156 12.713747 41 1 0 1.244718 9.382802 10.471223 42 1 0 4.654368 8.595597 4.973352 43 1 0 4.976537 6.932585 5.526979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088359 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704894 5.639817 4.204150 4.794878 7 N 6.493147 5.423036 3.637185 4.009017 4.664712 8 N 5.283238 5.490777 3.725147 2.861210 3.645721 9 N 2.604125 7.645057 4.748377 4.206355 4.260589 10 N 9.347136 14.624105 11.591810 11.721046 11.640085 11 C 7.244803 5.529120 4.883174 4.602834 5.194134 12 C 5.538204 5.655095 4.998418 3.044360 3.761961 13 C 4.247368 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466313 2.532691 16 C 5.051148 2.348247 3.635360 2.791876 2.493177 17 C 6.337561 1.348654 4.094335 4.179102 3.824816 18 C 7.075595 2.374155 3.628671 5.068316 4.832581 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814796 2.875555 2.395535 2.693460 22 C 1.772502 6.664721 4.185789 2.866172 2.986575 23 C 1.683341 8.408545 6.604444 4.429060 4.369620 24 C 2.562535 8.546212 6.069025 4.898915 4.877797 25 C 3.992492 9.772804 7.075508 6.358728 6.313707 26 C 4.677403 10.844681 8.429408 7.301158 7.222640 27 C 6.056672 12.022033 9.446072 8.642536 8.556394 28 C 6.763772 12.233624 9.302716 9.136623 9.067799 29 C 6.318064 11.301192 8.099751 8.410627 8.370160 30 C 5.010539 10.044420 6.896082 7.027390 7.002979 31 C 8.187784 13.542890 10.547894 10.561477 10.485228 32 H 8.292513 5.824116 5.459486 5.620214 6.150620 33 H 4.971049 6.043234 5.590875 2.744236 3.456961 34 H 4.758278 2.556755 4.535626 2.447693 1.986686 35 H 8.069284 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099492 2.204164 3.376443 3.655250 37 H 2.416026 9.179655 7.672416 5.200701 5.096877 38 H 4.386848 10.877359 8.813492 7.142578 7.049878 39 H 6.740796 12.875127 10.471430 9.423186 9.320710 40 H 7.154150 11.660869 8.233935 9.044428 9.016620 41 H 4.968123 9.379312 5.957588 6.602645 6.610204 42 H 4.912580 6.233856 2.330848 3.303515 4.067923 43 H 3.882252 6.730115 3.886249 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555719 14.364400 13.522728 7.604176 0.000000 11 C 1.359379 1.320893 2.082218 8.014548 15.525204 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663506 12.100463 14 C 4.352420 3.394933 2.484012 3.781470 11.377372 15 C 4.510341 3.316505 2.958772 4.654575 12.075050 16 C 4.499627 3.864049 3.573965 5.583777 12.923902 17 C 5.218652 4.490833 4.566162 6.621061 13.709883 18 C 5.917930 4.712109 5.055642 6.865621 13.692056 19 C 5.901173 4.252335 4.626225 6.160205 12.928491 20 C 5.221897 3.514921 3.597797 5.056102 12.135380 21 C 5.776440 4.608962 3.770539 2.379186 9.932261 22 C 6.738636 5.839263 4.842329 1.342754 8.902517 23 C 8.441848 7.958112 6.792564 2.305603 7.773703 24 C 8.859987 8.015759 6.988515 1.337405 6.858203 25 C 10.282710 9.326125 8.353184 2.437233 5.387201 26 C 11.269270 10.485821 9.432619 3.716301 4.831590 27 C 12.589958 11.710419 10.701876 4.858516 3.508415 28 C 13.006015 11.901086 11.008374 5.060241 2.592687 29 C 12.168564 10.899010 10.105380 4.217042 3.509945 30 C 10.799773 9.576688 8.754390 2.832150 4.831430 31 C 14.410323 13.253565 12.391097 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573032 13.987003 34 H 4.316016 4.223676 3.700138 5.788177 13.147767 35 H 6.750831 5.610066 6.065013 7.792646 14.367180 36 H 6.286651 4.767131 4.184323 2.555288 9.730582 37 H 9.153806 8.852150 7.634801 3.342289 7.711085 38 H 11.109347 10.540542 9.402684 4.075722 5.629974 39 H 13.381503 12.611319 11.555011 5.821338 3.491205 40 H 12.672830 11.249674 10.561450 4.855649 3.492996 41 H 10.215209 8.837825 8.121243 2.471381 5.649684 42 H 4.206828 2.499406 2.052540 4.768936 11.975275 43 H 3.976756 3.231226 2.076993 4.543467 11.802768 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270151 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365874 3.996324 3.598177 2.565738 1.398679 17 C 4.873907 5.004230 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868581 2.433043 20 C 4.557696 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833294 5.512343 3.559489 2.568578 3.622747 23 C 8.808038 7.152516 5.610286 4.727247 5.849969 24 C 9.018860 7.590072 5.664527 4.791296 5.769105 25 C 10.383951 9.015172 6.985203 6.162139 7.046375 26 C 11.484803 9.975323 8.100362 7.294061 8.253656 27 C 12.753117 11.299537 9.337678 8.555295 9.451379 28 C 13.025698 11.746398 9.601152 8.841506 9.606327 29 C 12.072766 10.950244 8.687149 7.940252 8.597435 30 C 10.729038 9.580806 7.345768 6.566463 7.266098 31 C 14.400159 13.154477 10.974214 10.236580 10.960843 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379757 4.186187 34 H 4.510028 3.769641 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629055 7.865004 6.519950 5.672734 6.812816 38 H 11.451727 9.805133 8.141276 7.339047 8.390503 39 H 13.615678 12.079086 10.215568 9.441070 10.381680 40 H 12.469073 11.495875 9.143121 8.436058 8.970734 41 H 10.032678 9.047150 6.716783 5.958786 6.533085 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983465 4.277762 3.001215 22 C 4.499331 5.668190 6.089950 5.494951 4.297064 23 C 6.443081 7.635028 8.235267 7.801052 6.666193 24 C 6.553101 7.636251 8.005413 7.403241 6.311122 25 C 7.860043 8.854157 9.104434 8.441187 7.427828 26 C 8.978132 10.008970 10.353503 9.760281 8.737628 27 C 10.205333 11.173295 11.427547 10.790001 9.824470 28 C 10.446524 11.313090 11.397063 10.665132 9.782309 29 C 9.509703 10.311779 10.280697 9.477071 8.637183 30 C 8.183624 9.042797 9.079140 8.294133 7.385328 31 C 11.806771 12.625465 12.648664 11.896891 11.066903 32 H 5.022106 5.272425 5.523187 5.428413 5.116988 33 H 4.326178 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301775 8.500308 9.179457 8.815793 7.695206 38 H 9.019534 10.118943 10.601352 10.097327 9.031132 39 H 11.084394 12.076749 12.391855 11.797259 10.820077 40 H 9.928055 10.632435 10.461327 9.592847 8.845141 41 H 7.522109 8.312502 8.234593 7.375520 6.506924 42 H 4.065622 5.020521 5.103039 4.185138 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556707 1.471262 0.000000 26 C 6.024339 4.730847 3.021043 2.508260 1.401755 27 C 7.223785 5.989063 4.406319 3.777515 2.421757 28 C 7.419234 6.334518 5.220162 4.265555 2.794516 29 C 6.476100 5.552596 4.974130 3.757550 2.422311 30 C 5.109529 4.168268 3.798980 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815835 9.848798 10.014924 11.361004 33 H 4.654334 5.272043 6.597486 7.208654 8.652900 34 H 3.878787 4.603135 6.249851 6.590036 7.960230 35 H 6.019940 7.085479 9.179669 8.917376 9.955651 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487020 1.081745 2.240928 2.944406 38 H 6.207373 4.846077 2.715239 2.748225 2.168120 39 H 8.158204 6.877190 5.059282 4.653594 3.405199 40 H 6.957996 6.194949 5.919797 4.625527 3.406408 41 H 4.481342 3.781374 4.074396 2.669587 2.150292 42 H 2.694860 3.885130 6.084223 5.896034 7.091717 43 H 2.764673 3.472127 5.189049 5.367212 6.681828 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493410 13.745710 13.970249 12.973697 11.643834 33 H 9.498674 10.850609 11.413438 10.727877 9.359913 34 H 8.962700 10.244807 10.626497 9.803561 8.458168 35 H 11.200782 12.229395 12.146138 11.013159 9.865956 36 H 6.255101 7.328277 7.317857 6.226116 4.926090 37 H 2.887132 4.220893 5.270261 5.310332 4.321310 38 H 1.084427 2.129152 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398000 3.875987 3.396085 2.145543 1.084093 42 H 8.293333 9.444761 9.557070 8.540274 7.252802 43 H 7.687980 8.939184 9.300278 8.493905 7.168923 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013299 5.238460 3.875787 0.000000 35 H 13.354628 6.164876 7.358863 4.263599 0.000000 36 H 8.635672 6.801065 5.435323 4.512439 5.832501 37 H 6.602044 10.685247 7.203748 6.999228 10.108698 38 H 4.578057 12.489788 9.224921 8.874695 11.476783 39 H 2.673830 14.627332 11.564046 11.055310 13.194953 40 H 2.675628 13.320183 11.360362 10.322341 11.135913 41 H 4.595037 10.901745 8.938404 7.911353 9.007783 42 H 10.880836 4.589658 3.830965 4.538073 6.141138 43 H 10.675105 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610493 2.214445 0.000000 39 H 8.328986 4.661681 2.450519 0.000000 40 H 6.550274 6.335745 4.961976 4.307476 0.000000 41 H 4.118226 4.806568 4.304342 4.960324 2.477911 42 H 2.674514 7.057382 8.464844 10.376263 8.880142 43 H 3.312647 6.016621 7.648447 9.759216 9.028131 41 42 43 41 H 0.000000 42 H 6.517054 0.000000 43 H 6.661500 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149016 0.0583593 0.0551957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990930511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000038 -0.000000092 2 9 -0.000001360 0.000000844 0.000000606 3 9 0.000000118 -0.000000148 -0.000000129 4 8 -0.000000839 -0.000000083 -0.000000200 5 1 -0.000000961 0.000000178 0.000000020 6 7 -0.000001607 -0.000000568 -0.000000808 7 7 -0.000000953 -0.000000533 -0.000000687 8 7 -0.000000875 -0.000000558 -0.000000647 9 7 0.000000500 0.000000007 0.000000025 10 7 0.000002599 0.000000212 0.000000592 11 6 -0.000001388 -0.000000507 -0.000000732 12 6 -0.000001440 -0.000000509 -0.000000720 13 6 -0.000000574 -0.000000480 -0.000000507 14 6 -0.000000481 -0.000000062 -0.000000189 15 6 -0.000000515 0.000000092 0.000000134 16 6 -0.000000958 0.000000404 0.000000205 17 6 -0.000001009 0.000000619 0.000000426 18 6 -0.000000611 0.000000596 0.000000506 19 6 -0.000000276 0.000000335 0.000000327 20 6 -0.000000227 0.000000231 0.000000124 21 6 -0.000000039 -0.000000114 -0.000000148 22 6 0.000000044 0.000000000 0.000000029 23 6 0.000000078 0.000000002 -0.000000005 24 6 0.000000472 0.000000013 0.000000176 25 6 0.000000957 0.000000094 0.000000194 26 6 0.000000995 0.000000075 0.000000203 27 6 0.000001415 0.000000148 0.000000336 28 6 0.000001813 0.000000123 0.000000375 29 6 0.000001751 0.000000130 0.000000425 30 6 0.000001341 0.000000062 0.000000285 31 6 0.000002229 0.000000196 0.000000559 32 1 -0.000001484 -0.000000568 -0.000000785 33 1 -0.000001467 -0.000000535 -0.000000733 34 1 -0.000001243 0.000000384 0.000000192 35 1 -0.000000706 0.000000815 0.000000693 36 1 0.000000257 -0.000000073 -0.000000038 37 1 -0.000000002 0.000000003 0.000000029 38 1 0.000000693 0.000000031 0.000000140 39 1 0.000001439 0.000000112 0.000000335 40 1 0.000002067 0.000000162 0.000000478 41 1 0.000001309 0.000000099 0.000000285 42 1 -0.000000200 -0.000000537 -0.000000572 43 1 -0.000000495 -0.000000653 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 116 DE= 1.09D-11 DEPred=-1.48D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00309 0.00513 0.00656 0.00785 Eigenvalues --- 0.01158 0.01501 0.01548 0.01695 0.01800 Eigenvalues --- 0.01820 0.01843 0.02005 0.02035 0.02066 Eigenvalues --- 0.02080 0.02127 0.02133 0.02168 0.02173 Eigenvalues --- 0.02188 0.02193 0.02202 0.02223 0.02296 Eigenvalues --- 0.02398 0.02430 0.02448 0.02497 0.02506 Eigenvalues --- 0.02601 0.04066 0.04673 0.04950 0.05430 Eigenvalues --- 0.05550 0.06106 0.06366 0.06806 0.07103 Eigenvalues --- 0.07547 0.08405 0.09381 0.11573 0.12755 Eigenvalues --- 0.14793 0.15678 0.15842 0.15925 0.15969 Eigenvalues --- 0.16002 0.16006 0.16017 0.16053 0.16117 Eigenvalues --- 0.16214 0.16485 0.18786 0.21046 0.22037 Eigenvalues --- 0.22748 0.22928 0.23063 0.23661 0.23823 Eigenvalues --- 0.23996 0.24244 0.24348 0.24794 0.25020 Eigenvalues --- 0.25179 0.25377 0.25690 0.25901 0.26304 Eigenvalues --- 0.27577 0.28401 0.31597 0.32681 0.34357 Eigenvalues --- 0.34499 0.34580 0.35008 0.35245 0.35329 Eigenvalues --- 0.35360 0.35408 0.35455 0.35595 0.35843 Eigenvalues --- 0.35874 0.35994 0.36329 0.36474 0.39402 Eigenvalues --- 0.40387 0.40920 0.41200 0.41897 0.42402 Eigenvalues --- 0.43198 0.43665 0.44938 0.45608 0.45703 Eigenvalues --- 0.46494 0.46587 0.46905 0.47295 0.48713 Eigenvalues --- 0.49483 0.50571 0.51479 0.51967 0.52095 Eigenvalues --- 0.53841 0.53957 0.54316 0.56314 0.57093 Eigenvalues --- 0.59817 0.65736 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.77896134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.16010822D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85158 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 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0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12265 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00001 -0.00001 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08478 0.00000 0.00000 0.00010 0.00010 -3.08468 D80 0.05713 0.00000 0.00000 0.00010 0.00010 0.05722 D81 0.06732 0.00000 0.00000 0.00010 0.00010 0.06743 D82 -3.07395 0.00000 0.00000 0.00010 0.00010 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13433 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13603 0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.094592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190591 5.354110 7.722195 2 9 0 -0.344614 7.429144 1.436341 3 9 0 2.935300 10.161330 4.811834 4 8 0 2.705951 5.928595 5.037246 5 1 0 1.759606 5.737555 4.981063 6 7 0 5.192520 6.072612 1.650346 7 7 0 4.919220 8.139577 2.530219 8 7 0 4.746489 7.191459 3.479078 9 7 0 1.871245 7.726630 8.747200 10 7 0 -0.085110 9.145817 15.957062 11 6 0 5.184455 7.418015 1.456088 12 6 0 4.908879 5.969433 2.936399 13 6 0 4.399279 7.547553 4.832459 14 6 0 2.894549 7.320998 5.129489 15 6 0 2.003235 8.103137 4.109747 16 6 0 1.188529 7.401948 3.214822 17 6 0 0.434577 8.117094 2.295674 18 6 0 0.418776 9.513244 2.279177 19 6 0 1.253100 10.205498 3.141722 20 6 0 2.035543 9.495658 4.013514 21 6 0 2.541441 7.843364 6.467345 22 6 0 2.191615 7.121822 7.591968 23 6 0 1.765917 5.502190 9.344342 24 6 0 1.638465 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087341 6.426585 12.139287 27 6 0 0.738430 6.892053 13.397510 28 6 0 0.569002 8.267550 13.606996 29 6 0 0.752839 9.169308 12.548690 30 6 0 1.101146 8.693357 11.295432 31 6 0 0.208387 8.751764 14.903182 32 1 0 5.385834 7.880635 0.499127 33 1 0 4.813269 5.058831 3.509649 34 1 0 1.163268 6.319355 3.177505 35 1 0 -0.289924 10.011591 1.617409 36 1 0 2.551161 8.921211 6.593091 37 1 0 1.619571 4.619121 9.951750 38 1 0 1.218592 5.359180 11.999997 39 1 0 0.598103 6.196836 14.217738 40 1 0 0.621619 10.233135 12.713716 41 1 0 1.244527 9.382789 10.471186 42 1 0 4.654367 8.595579 4.973361 43 1 0 4.976513 6.932565 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088370 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801175 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704896 5.639828 4.204147 4.794876 7 N 6.493140 5.423029 3.637196 4.009013 4.664709 8 N 5.283229 5.490774 3.725154 2.861208 3.645719 9 N 2.604125 7.645076 4.748377 4.206355 4.260595 10 N 9.347133 14.624146 11.591818 11.721046 11.640093 11 C 7.244793 5.529116 4.883187 4.602831 5.194131 12 C 5.538191 5.655097 4.998426 3.044358 3.761960 13 C 4.247360 5.835423 2.995912 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532691 16 C 5.051156 2.348247 3.635360 2.791876 2.493179 17 C 6.337570 1.348654 4.094335 4.179102 3.824817 18 C 7.075603 2.374155 3.628671 5.068316 4.832581 19 C 6.737624 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693461 22 C 1.772503 6.664733 4.185788 2.866171 2.986579 23 C 1.683341 8.408566 6.604443 4.429058 4.369627 24 C 2.562535 8.546237 6.069024 4.898914 4.877804 25 C 3.992491 9.772835 7.075509 6.358727 6.313715 26 C 4.677400 10.844754 8.429403 7.301156 7.222664 27 C 6.056669 12.022106 9.446070 8.642534 8.556415 28 C 6.763769 12.233661 9.302722 9.136623 9.067807 29 C 6.318063 11.301189 8.099764 8.410627 8.370154 30 C 5.010538 10.044409 6.896094 7.027390 7.002970 31 C 8.187781 13.542930 10.547901 10.561477 10.485236 32 H 8.292504 5.824110 5.459499 5.620210 6.150616 33 H 4.971033 6.043240 5.590881 2.744236 3.456962 34 H 4.758287 2.556755 4.535626 2.447693 1.986689 35 H 8.069294 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099496 2.204163 3.376442 3.655250 37 H 2.416028 9.179676 7.672415 5.200701 5.096884 38 H 4.386844 10.877463 8.813479 7.142574 7.049914 39 H 6.740793 12.875225 10.471425 9.423185 9.320740 40 H 7.154149 11.660839 8.233955 9.044429 9.016605 41 H 4.968123 9.379260 5.957608 6.602645 6.610180 42 H 4.912576 6.233851 2.330849 3.303515 4.067924 43 H 3.882240 6.730114 3.886249 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025491 0.000000 10 N 15.555709 14.364399 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788252 14.302692 13 C 3.595904 2.433339 1.441873 4.663499 12.100454 14 C 4.352421 3.394933 2.484013 3.781470 11.377375 15 C 4.510346 3.316505 2.958773 4.654583 12.075066 16 C 4.499629 3.864044 3.573964 5.583791 12.923927 17 C 5.218657 4.490829 4.566162 6.621077 13.709918 18 C 5.917939 4.712110 5.055645 6.865637 13.692094 19 C 5.901184 4.252341 4.626230 6.160216 12.928521 20 C 5.221906 3.514928 3.597802 5.056109 12.135398 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792552 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326120 8.353173 2.437233 5.387201 26 C 11.269236 10.485792 9.432583 3.716299 4.831590 27 C 12.589927 11.710395 10.701845 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168573 10.899029 10.105394 4.217046 3.509944 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410312 13.253563 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573020 13.986982 34 H 4.316013 4.223667 3.700133 5.788191 13.147791 35 H 6.750839 5.610066 6.065015 7.792665 14.367225 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153792 8.852142 7.634790 3.342288 7.711075 38 H 11.109291 10.540491 9.402625 4.075716 5.629975 39 H 13.381459 12.611281 11.554965 5.821336 3.491206 40 H 12.672854 11.249710 10.561481 4.855655 3.492996 41 H 10.215240 8.837868 8.121283 2.471389 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975270 43 H 3.976755 3.231227 2.076993 4.543452 11.802746 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198983 3.791069 2.563593 1.563987 0.000000 16 C 4.365872 3.996327 3.598175 2.565737 1.398679 17 C 4.873907 5.004234 4.741151 3.836111 2.398280 18 C 5.270594 5.757739 5.121287 4.365739 2.801767 19 C 5.105583 5.599207 4.452156 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432163 22 C 6.833290 5.512336 3.559483 2.568578 3.622752 23 C 8.808027 7.152500 5.610276 4.727246 5.849977 24 C 9.018852 7.590058 5.664516 4.791295 5.769114 25 C 10.383944 9.015157 6.985191 6.162139 7.046387 26 C 11.484774 9.975284 8.100324 7.294055 8.253678 27 C 12.753092 11.299501 9.337644 8.555291 9.451402 28 C 13.025694 11.746383 9.601141 8.841507 9.606341 29 C 12.072782 10.950251 8.687165 7.940258 8.597439 30 C 10.729055 9.580816 7.345786 6.566469 7.266099 31 C 14.400156 13.154462 10.974204 10.236582 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510020 3.769639 3.836549 2.794793 2.180940 35 H 6.059826 6.716125 6.196503 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671416 37 H 9.629044 7.864988 6.519941 5.672733 6.812823 38 H 11.451677 9.805072 8.141213 7.339035 8.390531 39 H 13.615639 12.079036 10.215520 9.441063 10.381708 40 H 12.469105 11.495898 9.143155 8.436068 8.970732 41 H 10.032715 9.047181 6.716829 5.958798 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831400 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681522 4.983468 4.277764 3.001216 22 C 4.499340 5.668200 6.089960 5.494958 4.297068 23 C 6.443094 7.635045 8.235283 7.801062 6.666199 24 C 6.553118 7.636272 8.005433 7.403254 6.311130 25 C 7.860063 8.854183 9.104459 8.441206 7.427839 26 C 8.978176 10.009028 10.353560 9.760319 8.737648 27 C 10.205376 11.173353 11.427605 10.790041 9.824492 28 C 10.446547 11.313121 11.397096 10.665157 9.782325 29 C 9.509704 10.311779 10.280699 9.477077 8.637191 30 C 8.183620 9.042790 9.079135 8.294133 7.385332 31 C 11.806796 12.625499 12.648700 11.896919 11.066921 32 H 5.022103 5.272424 5.523193 5.428424 5.116998 33 H 4.326184 5.477194 6.377102 6.268840 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857399 4.848444 3.904651 2.692595 37 H 7.301788 8.500325 9.179473 8.815803 7.695212 38 H 9.019595 10.119024 10.601428 10.097376 9.031155 39 H 11.084451 12.076827 12.391931 11.797310 10.820104 40 H 9.928040 10.632413 10.461309 9.592841 8.845144 41 H 7.522079 8.312460 8.234554 7.375497 6.506917 42 H 4.065618 5.020517 5.103035 4.185135 2.930817 43 H 4.462654 5.698573 6.162888 5.501401 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624676 5.695425 4.224410 32 H 6.611475 7.815833 9.848788 10.014918 11.360999 33 H 4.654331 5.272033 6.597466 7.208636 8.652880 34 H 3.878790 4.603144 6.249866 6.590053 7.960249 35 H 6.019944 7.085490 9.179688 8.917400 9.955682 36 H 1.085201 2.089218 4.458217 3.868044 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781381 4.074393 2.669588 2.150292 42 H 2.694860 3.885127 6.084215 5.896025 7.091708 43 H 2.764668 3.472117 5.189031 5.367192 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745689 13.970247 12.973715 11.643852 33 H 9.498629 10.850567 11.413417 10.727878 9.359918 34 H 8.962745 10.244851 10.626519 9.803560 8.458161 35 H 11.200851 12.229465 12.146178 11.013160 9.865950 36 H 6.255096 7.328274 7.317861 6.226128 4.926102 37 H 2.887129 4.220887 5.270252 5.310322 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293293 9.444726 9.557063 8.540298 7.252829 43 H 7.687919 8.939128 9.300256 8.493918 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013322 5.238451 3.875790 0.000000 35 H 13.354671 6.164881 7.358872 4.263599 0.000000 36 H 8.635677 6.801071 5.435322 4.512441 5.832504 37 H 6.602034 10.685238 7.203729 6.999243 10.108716 38 H 4.578058 12.489742 9.224853 8.874760 11.476876 39 H 2.673830 14.627298 11.563989 11.055369 13.195047 40 H 2.675627 13.320218 11.360379 10.322324 11.135889 41 H 4.595037 10.901782 8.938430 7.911322 9.007735 42 H 10.880830 4.589658 3.830965 4.538069 6.141134 43 H 10.675083 5.132819 2.758117 4.520726 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328980 4.661677 2.450520 0.000000 40 H 6.550292 6.335734 4.961976 4.307476 0.000000 41 H 4.118248 4.806558 4.304342 4.960324 2.477911 42 H 2.674516 7.057376 8.464776 10.376211 8.880188 43 H 3.312644 6.016606 7.648351 9.759139 9.028169 41 42 43 41 H 0.000000 42 H 6.517115 0.000000 43 H 6.661557 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987309625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000092 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3196 1088. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000391 -0.000000057 -0.000000077 2 9 -0.000001372 0.000000843 0.000000598 3 9 0.000000128 -0.000000104 -0.000000072 4 8 -0.000000847 -0.000000066 -0.000000209 5 1 -0.000000950 0.000000179 0.000000057 6 7 -0.000001714 -0.000000528 -0.000000801 7 7 -0.000000947 -0.000000496 -0.000000695 8 7 -0.000000966 -0.000000515 -0.000000615 9 7 0.000000469 -0.000000027 0.000000080 10 7 0.000002606 0.000000207 0.000000595 11 6 -0.000001333 -0.000000567 -0.000000734 12 6 -0.000001321 -0.000000551 -0.000000762 13 6 -0.000000533 -0.000000516 -0.000000512 14 6 -0.000000513 -0.000000073 -0.000000242 15 6 -0.000000504 0.000000066 0.000000130 16 6 -0.000000948 0.000000393 0.000000222 17 6 -0.000001014 0.000000603 0.000000428 18 6 -0.000000668 0.000000572 0.000000490 19 6 -0.000000260 0.000000466 0.000000327 20 6 -0.000000206 0.000000134 0.000000081 21 6 -0.000000055 -0.000000053 -0.000000092 22 6 0.000000047 -0.000000028 0.000000028 23 6 0.000000121 0.000000042 -0.000000034 24 6 0.000000493 0.000000016 0.000000131 25 6 0.000000945 0.000000064 0.000000178 26 6 0.000000986 0.000000094 0.000000166 27 6 0.000001396 0.000000075 0.000000307 28 6 0.000001816 0.000000124 0.000000401 29 6 0.000001795 0.000000157 0.000000380 30 6 0.000001367 0.000000055 0.000000287 31 6 0.000002206 0.000000220 0.000000604 32 1 -0.000001494 -0.000000562 -0.000000771 33 1 -0.000001467 -0.000000533 -0.000000738 34 1 -0.000001232 0.000000387 0.000000198 35 1 -0.000000696 0.000000819 0.000000687 36 1 0.000000251 -0.000000083 -0.000000038 37 1 -0.000000009 0.000000032 0.000000001 38 1 0.000000674 0.000000039 0.000000159 39 1 0.000001425 0.000000110 0.000000339 40 1 0.000002085 0.000000172 0.000000491 41 1 0.000001327 0.000000097 0.000000301 42 1 -0.000000220 -0.000000544 -0.000000570 43 1 -0.000000478 -0.000000664 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 117 DE= -1.82D-11 DEPred=-1.09D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00351 0.00511 0.00657 0.00784 Eigenvalues --- 0.01160 0.01499 0.01537 0.01698 0.01801 Eigenvalues --- 0.01806 0.01839 0.02001 0.02043 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02171 0.02174 Eigenvalues --- 0.02188 0.02195 0.02202 0.02224 0.02303 Eigenvalues --- 0.02398 0.02428 0.02458 0.02498 0.02509 Eigenvalues --- 0.02597 0.04033 0.04683 0.04972 0.05374 Eigenvalues --- 0.05546 0.06119 0.06377 0.06810 0.07252 Eigenvalues --- 0.07548 0.08405 0.09379 0.11708 0.12802 Eigenvalues --- 0.15007 0.15658 0.15836 0.15922 0.15967 Eigenvalues --- 0.16002 0.16006 0.16021 0.16052 0.16120 Eigenvalues --- 0.16208 0.16438 0.18776 0.21020 0.22044 Eigenvalues --- 0.22750 0.22964 0.23064 0.23666 0.23811 Eigenvalues --- 0.23991 0.24243 0.24347 0.24786 0.25023 Eigenvalues --- 0.25171 0.25377 0.25692 0.25905 0.26320 Eigenvalues --- 0.27572 0.28409 0.31585 0.32690 0.34343 Eigenvalues --- 0.34490 0.34561 0.35009 0.35241 0.35329 Eigenvalues --- 0.35361 0.35415 0.35456 0.35596 0.35845 Eigenvalues --- 0.35872 0.35995 0.36318 0.36365 0.39416 Eigenvalues --- 0.40389 0.41019 0.41205 0.41911 0.42408 Eigenvalues --- 0.43239 0.43746 0.44904 0.45611 0.45699 Eigenvalues --- 0.46510 0.46595 0.46899 0.47294 0.48710 Eigenvalues --- 0.49521 0.50634 0.51461 0.52075 0.52106 Eigenvalues --- 0.53881 0.53945 0.54307 0.56331 0.57110 Eigenvalues --- 0.59802 0.65702 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.75457488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47211 0.52789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 -0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 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0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00001 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 -0.00000 -0.00000 -0.00001 2.25161 D50 -0.88593 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 -0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00001 0.00000 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 0.00000 3.13524 D77 -3.13065 0.00000 -0.00001 0.00000 -0.00001 -3.13065 D78 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 -0.00005 -0.00000 -0.00005 -3.08473 D80 0.05722 -0.00000 -0.00005 -0.00000 -0.00005 0.05717 D81 0.06743 -0.00000 -0.00005 0.00000 -0.00005 0.06737 D82 -3.07385 -0.00000 -0.00005 0.00000 -0.00005 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00001 0.00000 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.054835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190613 5.354108 7.722200 2 9 0 -0.344627 7.429120 1.436362 3 9 0 2.935293 10.161328 4.811831 4 8 0 2.705970 5.928592 5.037249 5 1 0 1.759626 5.737546 4.981071 6 7 0 5.192519 6.072630 1.650334 7 7 0 4.919213 8.139592 2.530211 8 7 0 4.746492 7.191471 3.479070 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085128 9.145826 15.957052 11 6 0 5.184446 7.418033 1.456078 12 6 0 4.908886 5.969448 2.936388 13 6 0 4.399286 7.547561 4.832453 14 6 0 2.894560 7.320996 5.129491 15 6 0 2.003236 8.103129 4.109753 16 6 0 1.188527 7.401935 3.214834 17 6 0 0.434565 8.117075 2.295689 18 6 0 0.418757 9.513225 2.279192 19 6 0 1.253082 10.205485 3.141730 20 6 0 2.035535 9.495650 4.013518 21 6 0 2.541453 7.843362 6.467347 22 6 0 2.191629 7.121819 7.591971 23 6 0 1.765934 5.502188 9.344345 24 6 0 1.638473 6.848871 9.729040 25 6 0 1.271397 7.318900 11.074008 26 6 0 1.087282 6.426582 12.139274 27 6 0 0.738366 6.892052 13.397494 28 6 0 0.568994 8.267555 13.606991 29 6 0 0.752891 9.169315 12.548697 30 6 0 1.101202 8.693361 11.295442 31 6 0 0.208374 8.751771 14.903174 32 1 0 5.385817 7.880657 0.499116 33 1 0 4.813284 5.058843 3.509637 34 1 0 1.163272 6.319341 3.177518 35 1 0 -0.289951 10.011567 1.617428 36 1 0 2.551168 8.921209 6.593091 37 1 0 1.619594 4.619118 9.951754 38 1 0 1.218485 5.359173 11.999975 39 1 0 0.597991 6.196833 14.217712 40 1 0 0.621714 10.233147 12.713731 41 1 0 1.244629 9.382796 10.471205 42 1 0 4.654370 8.595588 4.973356 43 1 0 4.976528 6.932575 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801172 4.455812 4.580467 0.967069 0.000000 6 N 6.811407 5.704896 5.639821 4.204149 4.794877 7 N 6.493144 5.423033 3.637189 4.009015 4.664710 8 N 5.283235 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645064 4.748377 4.206355 4.260591 10 N 9.347135 14.624119 11.591814 11.721046 11.640088 11 C 7.244799 5.529119 4.883179 4.602833 5.194132 12 C 5.538199 5.655097 4.998421 3.044360 3.761961 13 C 4.247365 5.835424 2.995910 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466312 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832580 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664725 4.185789 2.866172 2.986576 23 C 1.683341 8.408552 6.604444 4.429059 4.369622 24 C 2.562535 8.546221 6.069025 4.898915 4.877800 25 C 3.992492 9.772815 7.075508 6.358728 6.313710 26 C 4.677402 10.844712 8.429406 7.301157 7.222651 27 C 6.056671 12.022063 9.446071 8.642535 8.556403 28 C 6.763770 12.233637 9.302719 9.136623 9.067802 29 C 6.318064 11.301187 8.099757 8.410627 8.370156 30 C 5.010538 10.044411 6.896088 7.027390 7.002974 31 C 8.187783 13.542904 10.547898 10.561477 10.485231 32 H 8.292509 5.824114 5.459491 5.620212 6.150618 33 H 4.971043 6.043238 5.590878 2.744237 3.456962 34 H 4.758281 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179661 7.672416 5.200701 5.096880 38 H 4.386846 10.877404 8.813486 7.142577 7.049895 39 H 6.740795 12.875169 10.471428 9.423186 9.320723 40 H 7.154150 11.660851 8.233944 9.044429 9.016612 41 H 4.968123 9.379284 5.957598 6.602645 6.610192 42 H 4.912579 6.233855 2.330849 3.303515 4.067923 43 H 3.882248 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364400 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958773 4.654578 12.075056 16 C 4.499629 3.864047 3.573965 5.583782 12.923911 17 C 5.218655 4.490832 4.566163 6.621066 13.709896 18 C 5.917936 4.712110 5.055644 6.865626 13.692069 19 C 5.901179 4.252338 4.626228 6.160208 12.928502 20 C 5.221901 3.514924 3.597799 5.056104 12.135387 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958108 6.792559 2.305603 7.773701 24 C 8.859982 8.015756 6.988511 1.337405 6.858202 25 C 10.282706 9.326123 8.353180 2.437233 5.387201 26 C 11.269255 10.485808 9.432603 3.716300 4.831590 27 C 12.589945 11.710409 10.701863 4.858516 3.508415 28 C 13.006011 11.901085 11.008371 5.060241 2.592687 29 C 12.168569 10.899019 10.105387 4.217044 3.509945 30 C 10.799779 9.576698 8.754398 2.832152 4.831430 31 C 14.410319 13.253565 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573028 13.986995 34 H 4.316016 4.223672 3.700136 5.788182 13.147776 35 H 6.750837 5.610068 6.065016 7.792651 14.367195 36 H 6.286652 4.767133 4.184324 2.555288 9.730584 37 H 9.153801 8.852147 7.634798 3.342288 7.711081 38 H 11.109322 10.540519 9.402658 4.075719 5.629974 39 H 13.381484 12.611302 11.554990 5.821337 3.491206 40 H 12.672842 11.249691 10.561465 4.855652 3.492996 41 H 10.215224 8.837845 8.121262 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975274 43 H 3.976755 3.231227 2.076993 4.543462 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873908 5.004233 4.741153 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674447 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512341 3.559487 2.568578 3.622748 23 C 8.808034 7.152510 5.610282 4.727246 5.849972 24 C 9.018857 7.590067 5.664523 4.791295 5.769108 25 C 10.383948 9.015166 6.985198 6.162139 7.046379 26 C 11.484790 9.975307 8.100345 7.294058 8.253665 27 C 12.753106 11.299521 9.337663 8.555293 9.451388 28 C 13.025697 11.746392 9.601148 8.841506 9.606332 29 C 12.072774 10.950248 8.687158 7.940255 8.597435 30 C 10.729046 9.580812 7.345777 6.566466 7.266097 31 C 14.400158 13.154471 10.974210 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510025 3.769641 3.836551 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671414 37 H 9.629051 7.864998 6.519947 5.672734 6.812818 38 H 11.451704 9.805106 8.141248 7.339042 8.390515 39 H 13.615661 12.079064 10.215547 9.441067 10.381692 40 H 12.469088 11.495887 9.143138 8.436063 8.970732 41 H 10.032695 9.047165 6.716805 5.958792 6.533078 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277762 3.001215 22 C 4.499334 5.668193 6.089953 5.494953 4.297065 23 C 6.443085 7.635033 8.235272 7.801054 6.666195 24 C 6.553107 7.636258 8.005419 7.403245 6.311125 25 C 7.860050 8.854166 9.104442 8.441193 7.427832 26 C 8.978150 10.008994 10.353526 9.760296 8.737635 27 C 10.205351 11.173318 11.427570 10.790016 9.824479 28 C 10.446532 11.313101 11.397074 10.665140 9.782315 29 C 9.509701 10.311775 10.280694 9.477070 8.637185 30 C 8.183620 9.042790 9.079134 8.294130 7.385328 31 C 11.806780 12.625477 12.648676 11.896901 11.066910 32 H 5.022105 5.272425 5.523191 5.428419 5.116992 33 H 4.326182 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301779 8.500313 9.179461 8.815795 7.695208 38 H 9.019561 10.118978 10.601384 10.097348 9.031142 39 H 11.084418 12.076782 12.391887 11.797279 10.820088 40 H 9.928045 10.632421 10.461314 9.592841 8.845141 41 H 7.522093 8.312479 8.234571 7.375506 6.506919 42 H 4.065621 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014922 11.361002 33 H 4.654333 5.272039 6.597478 7.208648 8.652892 34 H 3.878788 4.603139 6.249856 6.590042 7.960237 35 H 6.019940 7.085482 9.179675 8.917383 9.955661 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084220 5.896031 7.091713 43 H 2.764671 3.472124 5.189042 5.367204 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493398 13.745701 13.970249 12.973706 11.643842 33 H 9.498655 10.850592 11.413430 10.727879 9.359917 34 H 8.962719 10.244826 10.626505 9.803559 8.458162 35 H 11.200809 12.229422 12.146151 11.013154 9.865948 36 H 6.255099 7.328276 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293315 9.444746 9.557068 8.540286 7.252815 43 H 7.687954 8.939160 9.300270 8.493913 7.168934 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831820 4.165772 0.000000 34 H 12.013308 5.238457 3.875790 0.000000 35 H 13.354642 6.164881 7.358869 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685244 7.203741 6.999233 10.108703 38 H 4.578058 12.489767 9.224892 8.874724 11.476822 39 H 2.673830 14.627317 11.564022 11.055335 13.194992 40 H 2.675628 13.320199 11.360371 10.322331 11.135896 41 H 4.595037 10.901762 8.938417 7.911336 9.007756 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758117 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550283 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057381 8.464813 10.376240 8.880164 43 H 3.312646 6.016616 7.648404 9.759182 9.028151 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.661529 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989627011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 988 463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000358 -0.000000045 -0.000000111 2 9 -0.000001372 0.000000841 0.000000609 3 9 0.000000124 -0.000000118 -0.000000094 4 8 -0.000000878 -0.000000066 -0.000000195 5 1 -0.000000927 0.000000178 0.000000029 6 7 -0.000001659 -0.000000585 -0.000000792 7 7 -0.000000930 -0.000000529 -0.000000641 8 7 -0.000000936 -0.000000521 -0.000000658 9 7 0.000000489 0.000000005 0.000000063 10 7 0.000002596 0.000000217 0.000000615 11 6 -0.000001377 -0.000000518 -0.000000739 12 6 -0.000001378 -0.000000524 -0.000000720 13 6 -0.000000509 -0.000000479 -0.000000553 14 6 -0.000000500 -0.000000123 -0.000000185 15 6 -0.000000574 0.000000168 0.000000033 16 6 -0.000000951 0.000000397 0.000000228 17 6 -0.000000985 0.000000615 0.000000452 18 6 -0.000000643 0.000000618 0.000000505 19 6 -0.000000261 0.000000327 0.000000324 20 6 -0.000000230 0.000000154 0.000000105 21 6 -0.000000044 -0.000000080 -0.000000071 22 6 0.000000052 -0.000000014 -0.000000030 23 6 0.000000066 0.000000001 0.000000036 24 6 0.000000502 0.000000029 0.000000092 25 6 0.000000949 0.000000056 0.000000214 26 6 0.000000988 0.000000066 0.000000237 27 6 0.000001415 0.000000129 0.000000327 28 6 0.000001802 0.000000151 0.000000417 29 6 0.000001756 0.000000123 0.000000423 30 6 0.000001332 0.000000116 0.000000312 31 6 0.000002250 0.000000169 0.000000484 32 1 -0.000001488 -0.000000559 -0.000000782 33 1 -0.000001462 -0.000000530 -0.000000747 34 1 -0.000001226 0.000000393 0.000000197 35 1 -0.000000682 0.000000815 0.000000690 36 1 0.000000256 -0.000000087 -0.000000045 37 1 -0.000000002 0.000000009 0.000000025 38 1 0.000000691 0.000000039 0.000000144 39 1 0.000001442 0.000000113 0.000000325 40 1 0.000002073 0.000000156 0.000000472 41 1 0.000001312 0.000000093 0.000000286 42 1 -0.000000222 -0.000000551 -0.000000568 43 1 -0.000000505 -0.000000648 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 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 0.000000011 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 118 DE= 2.00D-11 DEPred=-1.05D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00303 0.00513 0.00649 0.00785 Eigenvalues --- 0.01158 0.01498 0.01547 0.01694 0.01800 Eigenvalues --- 0.01820 0.01842 0.02005 0.02040 0.02066 Eigenvalues --- 0.02082 0.02127 0.02133 0.02166 0.02173 Eigenvalues --- 0.02188 0.02193 0.02202 0.02223 0.02300 Eigenvalues --- 0.02398 0.02431 0.02450 0.02497 0.02507 Eigenvalues --- 0.02601 0.04066 0.04660 0.04944 0.05440 Eigenvalues --- 0.05574 0.06097 0.06367 0.06788 0.07085 Eigenvalues --- 0.07542 0.08405 0.09388 0.11562 0.12750 Eigenvalues --- 0.14734 0.15692 0.15846 0.15927 0.15970 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16120 Eigenvalues --- 0.16215 0.16483 0.18791 0.21101 0.22037 Eigenvalues --- 0.22751 0.22922 0.23062 0.23660 0.23821 Eigenvalues --- 0.23994 0.24240 0.24341 0.24801 0.25022 Eigenvalues --- 0.25180 0.25381 0.25694 0.25903 0.26296 Eigenvalues --- 0.27576 0.28402 0.31615 0.32693 0.34362 Eigenvalues --- 0.34505 0.34579 0.35008 0.35244 0.35329 Eigenvalues --- 0.35360 0.35408 0.35455 0.35595 0.35844 Eigenvalues --- 0.35876 0.35998 0.36337 0.36480 0.39360 Eigenvalues --- 0.40356 0.40946 0.41199 0.41900 0.42403 Eigenvalues --- 0.43231 0.43660 0.44944 0.45611 0.45706 Eigenvalues --- 0.46492 0.46588 0.46908 0.47291 0.48724 Eigenvalues --- 0.49478 0.50596 0.51482 0.51909 0.52096 Eigenvalues --- 0.53830 0.53978 0.54312 0.56326 0.57091 Eigenvalues --- 0.59825 0.65749 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.22176997D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59256 0.40744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 0.00000 2.53744 R14 2.52733 0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 -0.00000 0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 -0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 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2.04659 A41 2.08579 0.00000 -0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 -0.00000 0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 -0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 -0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 -0.00000 0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A54 2.18780 -0.00000 -0.00000 0.00000 -0.00000 2.18780 A55 2.12248 0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 0.00000 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0.00175 D4 3.13666 0.00000 -0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 -0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 -0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13791 0.00000 -0.00000 0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 -0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 0.00000 0.00000 -0.00000 0.00000 -0.33476 D22 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-0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 0.00000 -0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08473 0.00000 0.00002 0.00000 0.00002 -3.08471 D80 0.05717 0.00000 0.00002 -0.00000 0.00002 0.05719 D81 0.06737 0.00000 0.00002 0.00000 0.00002 0.06739 D82 -3.07391 0.00000 0.00002 -0.00000 0.00002 -3.07388 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.325628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190604 5.354108 7.722198 2 9 0 -0.344621 7.429129 1.436352 3 9 0 2.935296 10.161328 4.811832 4 8 0 2.705962 5.928593 5.037248 5 1 0 1.759617 5.737550 4.981069 6 7 0 5.192519 6.072624 1.650338 7 7 0 4.919216 8.139586 2.530215 8 7 0 4.746491 7.191467 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085120 9.145823 15.957056 11 6 0 5.184450 7.418027 1.456082 12 6 0 4.908883 5.969442 2.936392 13 6 0 4.399283 7.547557 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103132 4.109750 16 6 0 1.188528 7.401940 3.214829 17 6 0 0.434571 8.117082 2.295682 18 6 0 0.418766 9.513232 2.279185 19 6 0 1.253090 10.205490 3.141727 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541448 7.843363 6.467347 22 6 0 2.191623 7.121820 7.591970 23 6 0 1.765927 5.502188 9.344344 24 6 0 1.638470 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087306 6.426584 12.139279 27 6 0 0.738392 6.892052 13.397501 28 6 0 0.568998 8.267553 13.606993 29 6 0 0.752870 9.169312 12.548694 30 6 0 1.101179 8.693360 11.295438 31 6 0 0.208380 8.751769 14.903177 32 1 0 5.385824 7.880649 0.499121 33 1 0 4.813277 5.058838 3.509641 34 1 0 1.163271 6.319346 3.177512 35 1 0 -0.289939 10.011577 1.617419 36 1 0 2.551164 8.921210 6.593091 37 1 0 1.619584 4.619119 9.951753 38 1 0 1.218528 5.359176 11.999984 39 1 0 0.598037 6.196835 14.217723 40 1 0 0.621675 10.233142 12.713725 41 1 0 1.244587 9.382793 10.471197 42 1 0 4.654369 8.595584 4.973359 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639823 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645069 4.748377 4.206355 4.260592 10 N 9.347134 14.624132 11.591815 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369623 24 C 2.562535 8.546228 6.069024 4.898914 4.877801 25 C 3.992491 9.772824 7.075508 6.358728 6.313711 26 C 4.677401 10.844730 8.429405 7.301157 7.222655 27 C 6.056670 12.022082 9.446071 8.642535 8.556407 28 C 6.763770 12.233648 9.302720 9.136623 9.067804 29 C 6.318063 11.301189 8.099760 8.410627 8.370155 30 C 5.010538 10.044411 6.896090 7.027390 7.002972 31 C 8.187782 13.542916 10.547899 10.561477 10.485232 32 H 8.292508 5.824112 5.459493 5.620212 6.150619 33 H 4.971040 6.043238 5.590879 2.744237 3.456962 34 H 4.758284 2.556755 4.535626 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096881 38 H 4.386845 10.877429 8.813483 7.142576 7.049902 39 H 6.740794 12.875193 10.471426 9.423185 9.320729 40 H 7.154149 11.660847 8.233948 9.044429 9.016609 41 H 4.968123 9.379275 5.957602 6.602645 6.610186 42 H 4.912577 6.233854 2.330849 3.303515 4.067924 43 H 3.882244 6.730114 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654580 12.075061 16 C 4.499628 3.864046 3.573964 5.583786 12.923918 17 C 5.218655 4.490830 4.566162 6.621071 13.709906 18 C 5.917935 4.712109 5.055644 6.865631 13.692080 19 C 5.901180 4.252338 4.626228 6.160212 12.928510 20 C 5.221902 3.514924 3.597800 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859980 8.015754 6.988508 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269248 10.485801 9.432595 3.716300 4.831590 27 C 12.589938 11.710403 10.701855 4.858516 3.508415 28 C 13.006008 11.901083 11.008368 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832153 4.831430 31 C 14.410316 13.253564 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573025 13.986990 34 H 4.316014 4.223670 3.700135 5.788186 13.147783 35 H 6.750836 5.610066 6.065015 7.792657 14.367209 36 H 6.286653 4.767134 4.184325 2.555288 9.730585 37 H 9.153798 8.852145 7.634795 3.342288 7.711079 38 H 11.109310 10.540508 9.402645 4.075718 5.629974 39 H 13.381474 12.611293 11.554980 5.821336 3.491205 40 H 12.672847 11.249698 10.561472 4.855653 3.492996 41 H 10.215231 8.837854 8.121270 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543458 11.802755 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565737 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152506 5.610279 4.727246 5.849974 24 C 9.018855 7.590063 5.664520 4.791295 5.769110 25 C 10.383946 9.015163 6.985195 6.162139 7.046383 26 C 11.484784 9.975298 8.100336 7.294057 8.253671 27 C 12.753100 11.299513 9.337655 8.555292 9.451394 28 C 13.025695 11.746389 9.601145 8.841507 9.606336 29 C 12.072777 10.950249 8.687160 7.940256 8.597437 30 C 10.729050 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154468 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672733 6.812820 38 H 11.451693 9.805093 8.141233 7.339039 8.390521 39 H 13.615652 12.079053 10.215535 9.441065 10.381699 40 H 12.469094 11.495892 9.143145 8.436065 8.970732 41 H 10.032703 9.047172 6.716815 5.958794 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443089 7.635038 8.235277 7.801058 6.666197 24 C 6.553112 7.636264 8.005425 7.403249 6.311127 25 C 7.860056 8.854174 9.104450 8.441199 7.427835 26 C 8.978161 10.009009 10.353541 9.760306 8.737641 27 C 10.205362 11.173333 11.427585 10.790027 9.824485 28 C 10.446539 11.313110 11.397084 10.665148 9.782320 29 C 9.509703 10.311778 10.280697 9.477074 8.637188 30 C 8.183620 9.042791 9.079135 8.294132 7.385330 31 C 11.806787 12.625487 12.648687 11.896909 11.066915 32 H 5.022104 5.272423 5.523190 5.428420 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301783 8.500318 9.179466 8.815799 7.695210 38 H 9.019575 10.118998 10.601403 10.097360 9.031147 39 H 11.084432 12.076801 12.391906 11.797293 10.820095 40 H 9.928044 10.632419 10.461313 9.592841 8.845142 41 H 7.522088 8.312472 8.234565 7.375503 6.506919 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272037 6.597474 7.208644 8.652888 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019942 7.085486 9.179681 8.917391 9.955670 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481352 3.781378 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493392 13.745696 13.970248 12.973709 11.643846 33 H 9.498645 10.850582 11.413426 10.727879 9.359918 34 H 8.962730 10.244837 10.626511 9.803560 8.458162 35 H 11.200827 12.229441 12.146163 11.013158 9.865950 36 H 6.255098 7.328275 7.317860 6.226124 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557065 8.540290 7.252820 43 H 7.687939 8.939147 9.300264 8.493915 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831816 4.165772 0.000000 34 H 12.013314 5.238455 3.875789 0.000000 35 H 13.354655 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602037 10.685241 7.203737 6.999237 10.108709 38 H 4.578058 12.489757 9.224877 8.874739 11.476845 39 H 2.673830 14.627309 11.564009 11.055349 13.195015 40 H 2.675628 13.320206 11.360375 10.322329 11.135894 41 H 4.595037 10.901770 8.938423 7.911331 9.007748 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118241 4.806561 4.304342 4.960324 2.477911 42 H 2.674515 7.057378 8.464797 10.376227 8.880173 43 H 3.312646 6.016612 7.648382 9.759165 9.028158 41 42 43 41 H 0.000000 42 H 6.517095 0.000000 43 H 6.661541 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988888741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3173 3051. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2824 1245. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000362 -0.000000034 -0.000000087 2 9 -0.000001376 0.000000837 0.000000606 3 9 0.000000144 -0.000000103 -0.000000083 4 8 -0.000000871 -0.000000057 -0.000000192 5 1 -0.000000940 0.000000169 0.000000026 6 7 -0.000001657 -0.000000548 -0.000000819 7 7 -0.000000929 -0.000000545 -0.000000637 8 7 -0.000000938 -0.000000500 -0.000000644 9 7 0.000000487 0.000000009 0.000000053 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001375 -0.000000551 -0.000000748 12 6 -0.000001377 -0.000000517 -0.000000717 13 6 -0.000000517 -0.000000484 -0.000000557 14 6 -0.000000495 -0.000000098 -0.000000192 15 6 -0.000000555 0.000000128 0.000000062 16 6 -0.000000941 0.000000387 0.000000240 17 6 -0.000000992 0.000000620 0.000000439 18 6 -0.000000643 0.000000618 0.000000503 19 6 -0.000000279 0.000000373 0.000000307 20 6 -0.000000243 0.000000132 0.000000101 21 6 -0.000000045 -0.000000083 -0.000000086 22 6 0.000000048 -0.000000033 -0.000000011 23 6 0.000000078 -0.000000006 0.000000008 24 6 0.000000497 0.000000023 0.000000099 25 6 0.000000950 0.000000072 0.000000210 26 6 0.000000979 0.000000065 0.000000228 27 6 0.000001402 0.000000125 0.000000328 28 6 0.000001800 0.000000138 0.000000429 29 6 0.000001772 0.000000128 0.000000416 30 6 0.000001350 0.000000104 0.000000299 31 6 0.000002248 0.000000176 0.000000502 32 1 -0.000001491 -0.000000562 -0.000000774 33 1 -0.000001462 -0.000000540 -0.000000741 34 1 -0.000001229 0.000000396 0.000000194 35 1 -0.000000682 0.000000815 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000003 0.000000015 0.000000024 38 1 0.000000683 0.000000035 0.000000142 39 1 0.000001433 0.000000112 0.000000323 40 1 0.000002080 0.000000165 0.000000476 41 1 0.000001320 0.000000093 0.000000293 42 1 -0.000000220 -0.000000552 -0.000000568 43 1 -0.000000501 -0.000000650 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 119 DE= 6.82D-12 DEPred=-3.33D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00355 0.00508 0.00663 0.00787 Eigenvalues --- 0.01161 0.01502 0.01544 0.01699 0.01801 Eigenvalues --- 0.01818 0.01851 0.02001 0.02041 0.02066 Eigenvalues --- 0.02083 0.02127 0.02134 0.02172 0.02176 Eigenvalues --- 0.02187 0.02194 0.02202 0.02223 0.02299 Eigenvalues --- 0.02398 0.02430 0.02458 0.02497 0.02509 Eigenvalues --- 0.02599 0.04065 0.04665 0.04962 0.05408 Eigenvalues --- 0.05557 0.06123 0.06375 0.06797 0.07297 Eigenvalues --- 0.07543 0.08405 0.09388 0.11744 0.12827 Eigenvalues --- 0.15071 0.15682 0.15842 0.15927 0.15971 Eigenvalues --- 0.16003 0.16006 0.16021 0.16052 0.16122 Eigenvalues --- 0.16212 0.16479 0.18807 0.21122 0.22045 Eigenvalues --- 0.22750 0.22972 0.23072 0.23679 0.23817 Eigenvalues --- 0.23992 0.24247 0.24345 0.24796 0.25022 Eigenvalues --- 0.25176 0.25380 0.25693 0.25903 0.26324 Eigenvalues --- 0.27576 0.28408 0.31637 0.32714 0.34357 Eigenvalues --- 0.34519 0.34568 0.35009 0.35242 0.35329 Eigenvalues --- 0.35361 0.35418 0.35456 0.35596 0.35846 Eigenvalues --- 0.35872 0.36000 0.36339 0.36427 0.39417 Eigenvalues --- 0.40394 0.41021 0.41191 0.41912 0.42411 Eigenvalues --- 0.43272 0.43777 0.44962 0.45621 0.45704 Eigenvalues --- 0.46522 0.46599 0.46906 0.47293 0.48718 Eigenvalues --- 0.49513 0.50654 0.51465 0.52087 0.52120 Eigenvalues --- 0.53888 0.53962 0.54337 0.56335 0.57102 Eigenvalues --- 0.59813 0.65752 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.26601033D-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= 4.89419987D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 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0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00003 -0.00003 -3.08474 D80 0.05719 -0.00000 0.00000 -0.00003 -0.00003 0.05716 D81 0.06739 -0.00000 0.00000 -0.00003 -0.00003 0.06736 D82 -3.07388 -0.00000 0.00000 -0.00003 -0.00003 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.032086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354107 7.722201 2 9 0 -0.344626 7.429115 1.436361 3 9 0 2.935290 10.161328 4.811831 4 8 0 2.705972 5.928592 5.037250 5 1 0 1.759627 5.737545 4.981073 6 7 0 5.192519 6.072634 1.650333 7 7 0 4.919212 8.139595 2.530212 8 7 0 4.746492 7.191474 3.479070 9 7 0 1.871253 7.726627 8.747201 10 7 0 -0.085129 9.145828 15.957052 11 6 0 5.184445 7.418037 1.456077 12 6 0 4.908887 5.969451 2.936387 13 6 0 4.399286 7.547562 4.832453 14 6 0 2.894560 7.320996 5.129491 15 6 0 2.003235 8.103128 4.109753 16 6 0 1.188528 7.401932 3.214834 17 6 0 0.434565 8.117071 2.295689 18 6 0 0.418755 9.513221 2.279190 19 6 0 1.253080 10.205482 3.141729 20 6 0 2.035533 9.495649 4.013517 21 6 0 2.541453 7.843361 6.467348 22 6 0 2.191630 7.121819 7.591972 23 6 0 1.765937 5.502187 9.344346 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087272 6.426582 12.139272 27 6 0 0.738356 6.892052 13.397492 28 6 0 0.568994 8.267556 13.606991 29 6 0 0.752901 9.169316 12.548699 30 6 0 1.101212 8.693362 11.295444 31 6 0 0.208373 8.751772 14.903174 32 1 0 5.385816 7.880662 0.499116 33 1 0 4.813285 5.058845 3.509635 34 1 0 1.163274 6.319339 3.177518 35 1 0 -0.289953 10.011563 1.617426 36 1 0 2.551166 8.921209 6.593092 37 1 0 1.619599 4.619118 9.951756 38 1 0 1.218466 5.359171 11.999972 39 1 0 0.597973 6.196832 14.217708 40 1 0 0.621732 10.233148 12.713735 41 1 0 1.244647 9.382797 10.471209 42 1 0 4.654368 8.595589 4.973357 43 1 0 4.976529 6.932576 5.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088363 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811408 5.704893 5.639820 4.204150 4.794878 7 N 6.493144 5.423032 3.637188 4.009016 4.664712 8 N 5.283235 5.490775 3.725149 2.861210 3.645721 9 N 2.604125 7.645065 4.748377 4.206355 4.260590 10 N 9.347135 14.624120 11.591812 11.721046 11.640087 11 C 7.244800 5.529118 4.883178 4.602834 5.194133 12 C 5.538200 5.655095 4.998421 3.044360 3.761961 13 C 4.247365 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337564 1.348654 4.094335 4.179102 3.824817 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408553 6.604444 4.429059 4.369622 24 C 2.562535 8.546222 6.069024 4.898915 4.877799 25 C 3.992492 9.772816 7.075508 6.358728 6.313709 26 C 4.677402 10.844708 8.429406 7.301157 7.222649 27 C 6.056671 12.022060 9.446071 8.642535 8.556401 28 C 6.763771 12.233638 9.302718 9.136623 9.067802 29 C 6.318064 11.301191 8.099756 8.410627 8.370157 30 C 5.010538 10.044416 6.896086 7.027390 7.002975 31 C 8.187783 13.542905 10.547896 10.561477 10.485230 32 H 8.292510 5.824113 5.459489 5.620213 6.150620 33 H 4.971044 6.043235 5.590877 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179663 7.672416 5.200701 5.096879 38 H 4.386847 10.877398 8.813487 7.142577 7.049891 39 H 6.740795 12.875164 10.471428 9.423186 9.320720 40 H 7.154150 11.660858 8.233942 9.044429 9.016614 41 H 4.968123 9.379293 5.957596 6.602645 6.610194 42 H 4.912578 6.233855 2.330849 3.303515 4.067924 43 H 3.882248 6.730114 3.886250 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555716 14.364399 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788258 14.302702 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510342 3.316504 2.958772 4.654578 12.075056 16 C 4.499627 3.864047 3.573964 5.583782 12.923911 17 C 5.218652 4.490831 4.566162 6.621067 13.709896 18 C 5.917932 4.712109 5.055643 6.865627 13.692069 19 C 5.901176 4.252337 4.626226 6.160209 12.928502 20 C 5.221899 3.514923 3.597798 5.056104 12.135386 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441844 7.958109 6.792560 2.305603 7.773701 24 C 8.859983 8.015756 6.988511 1.337404 6.858202 25 C 10.282706 9.326123 8.353180 2.437233 5.387201 26 C 11.269258 10.485810 9.432606 3.716300 4.831590 27 C 12.589947 11.710410 10.701865 4.858516 3.508415 28 C 13.006012 11.901084 11.008371 5.060241 2.592687 29 C 12.168568 10.899017 10.105385 4.217043 3.509945 30 C 10.799777 9.576695 8.754396 2.832152 4.831430 31 C 14.410319 13.253564 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573029 13.986996 34 H 4.316014 4.223672 3.700136 5.788183 13.147776 35 H 6.750832 5.610066 6.065014 7.792653 14.367196 36 H 6.286652 4.767133 4.184324 2.555288 9.730583 37 H 9.153802 8.852148 7.634798 3.342289 7.711082 38 H 11.109327 10.540523 9.402663 4.075720 5.629974 39 H 13.381488 12.611305 11.554994 5.821337 3.491205 40 H 12.672839 11.249687 10.561462 4.855651 3.492996 41 H 10.215221 8.837840 8.121258 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543462 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198981 3.791065 2.563593 1.563988 0.000000 16 C 4.365872 3.996324 3.598176 2.565738 1.398679 17 C 4.873905 5.004230 4.741152 3.836111 2.398280 18 C 5.270589 5.757734 5.121288 4.365739 2.801767 19 C 5.105576 5.599201 4.452157 3.868580 2.433043 20 C 4.557698 4.674446 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512341 3.559487 2.568578 3.622749 23 C 8.808034 7.152511 5.610282 4.727247 5.849972 24 C 9.018857 7.590067 5.664523 4.791295 5.769108 25 C 10.383948 9.015167 6.985198 6.162139 7.046380 26 C 11.484793 9.975310 8.100348 7.294059 8.253664 27 C 12.753108 11.299524 9.337666 8.555294 9.451388 28 C 13.025696 11.746393 9.601148 8.841506 9.606332 29 C 12.072772 10.950247 8.687155 7.940254 8.597436 30 C 10.729044 9.580810 7.345775 6.566465 7.266098 31 C 14.400158 13.154472 10.974210 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186189 34 H 4.510024 3.769639 3.836550 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671415 37 H 9.629051 7.864999 6.519947 5.672734 6.812819 38 H 11.451708 9.805112 8.141253 7.339043 8.390513 39 H 13.615664 12.079069 10.215550 9.441067 10.381690 40 H 12.469084 11.495884 9.143134 8.436062 8.970733 41 H 10.032691 9.047162 6.716800 5.958791 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668193 6.089954 5.494953 4.297065 23 C 6.443086 7.635034 8.235273 7.801055 6.666195 24 C 6.553108 7.636259 8.005420 7.403245 6.311125 25 C 7.860050 8.854167 9.104443 8.441194 7.427832 26 C 8.978149 10.008991 10.353524 9.760295 8.737635 27 C 10.205349 11.173316 11.427568 10.790015 9.824478 28 C 10.446533 11.313102 11.397075 10.665141 9.782315 29 C 9.509703 10.311779 10.280697 9.477073 8.637185 30 C 8.183623 9.042794 9.079138 8.294133 7.385329 31 C 11.806780 12.625478 12.648677 11.896901 11.066909 32 H 5.022104 5.272423 5.523188 5.428416 5.116990 33 H 4.326180 5.477189 6.377096 6.268834 5.258805 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301780 8.500314 9.179463 8.815796 7.695208 38 H 9.019557 10.118973 10.601380 10.097345 9.031140 39 H 11.084415 12.076778 12.391883 11.797277 10.820087 40 H 9.928049 10.632427 10.461320 9.592844 8.845142 41 H 7.522098 8.312486 8.234578 7.375511 6.506921 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361002 33 H 4.654333 5.272040 6.597480 7.208649 8.652894 34 H 3.878788 4.603139 6.249857 6.590043 7.960237 35 H 6.019941 7.085483 9.179676 8.917385 9.955662 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207368 4.846075 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091713 43 H 2.764671 3.472124 5.189043 5.367205 6.681821 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493400 13.745702 13.970248 12.973703 11.643840 33 H 9.498659 10.850595 11.413432 10.727878 9.359916 34 H 8.962718 10.244824 10.626505 9.803561 8.458166 35 H 11.200807 12.229421 12.146152 11.013159 9.865953 36 H 6.255099 7.328276 7.317858 6.226121 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293317 9.444747 9.557067 8.540283 7.252811 43 H 7.687958 8.939163 9.300271 8.493910 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831822 4.165772 0.000000 34 H 12.013308 5.238456 3.875787 0.000000 35 H 13.354643 6.164877 7.358866 4.263599 0.000000 36 H 8.635673 6.801067 5.435323 4.512440 5.832502 37 H 6.602040 10.685244 7.203743 6.999234 10.108704 38 H 4.578058 12.489771 9.224898 8.874720 11.476817 39 H 2.673830 14.627320 11.564027 11.055332 13.194988 40 H 2.675628 13.320195 11.360369 10.322335 11.135903 41 H 4.595037 10.901758 8.938414 7.911342 9.007765 42 H 10.880833 4.589658 3.830965 4.538072 6.141137 43 H 10.675098 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610488 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550281 6.335741 4.961976 4.307476 0.000000 41 H 4.118234 4.806564 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464818 10.376243 8.880159 43 H 3.312646 6.016616 7.648412 9.759188 9.028146 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661522 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989862840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 1376. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000363 -0.000000049 -0.000000087 2 9 -0.000001363 0.000000840 0.000000608 3 9 0.000000139 -0.000000123 -0.000000089 4 8 -0.000000884 -0.000000105 -0.000000209 5 1 -0.000000916 0.000000185 0.000000023 6 7 -0.000001639 -0.000000579 -0.000000783 7 7 -0.000000938 -0.000000524 -0.000000676 8 7 -0.000000910 -0.000000548 -0.000000653 9 7 0.000000498 -0.000000008 0.000000038 10 7 0.000002593 0.000000221 0.000000620 11 6 -0.000001379 -0.000000496 -0.000000743 12 6 -0.000001406 -0.000000541 -0.000000731 13 6 -0.000000552 -0.000000487 -0.000000530 14 6 -0.000000468 -0.000000056 -0.000000187 15 6 -0.000000543 0.000000116 0.000000097 16 6 -0.000000953 0.000000415 0.000000213 17 6 -0.000001008 0.000000588 0.000000425 18 6 -0.000000626 0.000000626 0.000000513 19 6 -0.000000243 0.000000345 0.000000354 20 6 -0.000000263 0.000000181 0.000000066 21 6 -0.000000054 -0.000000099 -0.000000113 22 6 0.000000041 0.000000012 0.000000002 23 6 0.000000071 0.000000023 0.000000011 24 6 0.000000487 0.000000001 0.000000149 25 6 0.000000947 0.000000068 0.000000208 26 6 0.000000997 0.000000059 0.000000197 27 6 0.000001411 0.000000118 0.000000338 28 6 0.000001805 0.000000141 0.000000401 29 6 0.000001761 0.000000148 0.000000410 30 6 0.000001342 0.000000084 0.000000296 31 6 0.000002242 0.000000178 0.000000517 32 1 -0.000001488 -0.000000562 -0.000000781 33 1 -0.000001465 -0.000000522 -0.000000736 34 1 -0.000001233 0.000000389 0.000000208 35 1 -0.000000698 0.000000809 0.000000689 36 1 0.000000259 -0.000000079 -0.000000046 37 1 0.000000000 0.000000015 0.000000021 38 1 0.000000688 0.000000047 0.000000145 39 1 0.000001438 0.000000111 0.000000329 40 1 0.000002073 0.000000157 0.000000475 41 1 0.000001313 0.000000095 0.000000289 42 1 -0.000000207 -0.000000548 -0.000000572 43 1 -0.000000506 -0.000000644 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 120 DE= -1.36D-11 DEPred=-1.03D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00331 0.00507 0.00656 0.00785 Eigenvalues --- 0.01158 0.01501 0.01547 0.01696 0.01801 Eigenvalues --- 0.01821 0.01853 0.02004 0.02040 0.02066 Eigenvalues --- 0.02082 0.02127 0.02134 0.02171 0.02173 Eigenvalues --- 0.02188 0.02193 0.02202 0.02224 0.02299 Eigenvalues --- 0.02398 0.02430 0.02456 0.02497 0.02507 Eigenvalues --- 0.02602 0.04072 0.04659 0.04933 0.05435 Eigenvalues --- 0.05575 0.06114 0.06374 0.06809 0.07194 Eigenvalues --- 0.07536 0.08405 0.09392 0.11643 0.12788 Eigenvalues --- 0.14865 0.15691 0.15845 0.15928 0.15971 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16122 Eigenvalues --- 0.16215 0.16484 0.18821 0.21117 0.22041 Eigenvalues --- 0.22753 0.22940 0.23066 0.23661 0.23820 Eigenvalues --- 0.23993 0.24238 0.24343 0.24800 0.25021 Eigenvalues --- 0.25175 0.25380 0.25695 0.25903 0.26299 Eigenvalues --- 0.27580 0.28407 0.31642 0.32675 0.34360 Eigenvalues --- 0.34509 0.34574 0.35008 0.35244 0.35329 Eigenvalues --- 0.35361 0.35411 0.35455 0.35594 0.35845 Eigenvalues --- 0.35875 0.35999 0.36333 0.36465 0.39370 Eigenvalues --- 0.40360 0.40972 0.41202 0.41907 0.42407 Eigenvalues --- 0.43238 0.43683 0.44950 0.45609 0.45704 Eigenvalues --- 0.46497 0.46592 0.46907 0.47288 0.48722 Eigenvalues --- 0.49496 0.50636 0.51479 0.51971 0.52097 Eigenvalues --- 0.53833 0.53964 0.54319 0.56329 0.57080 Eigenvalues --- 0.59814 0.65703 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.30030477D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.87527858D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 0.00005 0.00005 -3.08469 D80 0.05716 0.00000 0.00000 0.00005 0.00005 0.05721 D81 0.06736 0.00000 0.00000 0.00005 0.00005 0.06742 D82 -3.07392 0.00000 0.00000 0.00005 0.00005 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.360655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190596 5.354109 7.722196 2 9 0 -0.344618 7.429139 1.436346 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705956 5.928594 5.037247 5 1 0 1.759611 5.737553 4.981066 6 7 0 5.192519 6.072616 1.650343 7 7 0 4.919219 8.139580 2.530217 8 7 0 4.746490 7.191462 3.479076 9 7 0 1.871246 7.726629 8.747200 10 7 0 -0.085115 9.145819 15.957059 11 6 0 5.184453 7.418019 1.456085 12 6 0 4.908881 5.969437 2.936396 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894552 7.320997 5.129490 15 6 0 2.003236 8.103135 4.109749 16 6 0 1.188528 7.401945 3.214826 17 6 0 0.434574 8.117090 2.295678 18 6 0 0.418772 9.513240 2.279181 19 6 0 1.253097 10.205495 3.141725 20 6 0 2.035542 9.495656 4.013515 21 6 0 2.541444 7.843363 6.467346 22 6 0 2.191618 7.121821 7.591969 23 6 0 1.765921 5.502189 9.344342 24 6 0 1.638467 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087328 6.426585 12.139284 27 6 0 0.738416 6.892053 13.397506 28 6 0 0.569000 8.267552 13.606994 29 6 0 0.752850 9.169309 12.548691 30 6 0 1.101157 8.693358 11.295434 31 6 0 0.208384 8.751766 14.903180 32 1 0 5.385831 7.880640 0.499124 33 1 0 4.813272 5.058833 3.509646 34 1 0 1.163268 6.319352 3.177509 35 1 0 -0.289930 10.011586 1.617414 36 1 0 2.551163 8.921210 6.593091 37 1 0 1.619575 4.619120 9.951751 38 1 0 1.218569 5.359179 11.999992 39 1 0 0.598079 6.196836 14.217733 40 1 0 0.621639 10.233138 12.713719 41 1 0 1.244548 9.382790 10.471189 42 1 0 4.654369 8.595580 4.973360 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704896 5.639826 4.204148 4.794877 7 N 6.493141 5.423030 3.637194 4.009014 4.664710 8 N 5.283231 5.490775 3.725153 2.861208 3.645720 9 N 2.604125 7.645073 4.748377 4.206355 4.260593 10 N 9.347133 14.624139 11.591817 11.721046 11.640091 11 C 7.244795 5.529118 4.883184 4.602831 5.194131 12 C 5.538193 5.655097 4.998425 3.044359 3.761960 13 C 4.247361 5.835423 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337568 1.348654 4.094335 4.179102 3.824817 18 C 7.075601 2.374155 3.628671 5.068316 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408562 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772829 7.075509 6.358727 6.313713 26 C 4.677400 10.844744 8.429404 7.301157 7.222660 27 C 6.056670 12.022095 9.446071 8.642535 8.556412 28 C 6.763769 12.233655 9.302722 9.136623 9.067805 29 C 6.318063 11.301187 8.099763 8.410627 8.370154 30 C 5.010538 10.044408 6.896093 7.027390 7.002970 31 C 8.187782 13.542923 10.547901 10.561477 10.485234 32 H 8.292506 5.824112 5.459497 5.620211 6.150617 33 H 4.971036 6.043240 5.590880 2.744236 3.456962 34 H 4.758285 2.556755 4.535625 2.447693 1.986688 35 H 8.069291 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179672 7.672415 5.200701 5.096883 38 H 4.386845 10.877449 8.813481 7.142575 7.049910 39 H 6.740793 12.875212 10.471425 9.423185 9.320736 40 H 7.154149 11.660840 8.233953 9.044429 9.016606 41 H 4.968123 9.379264 5.957606 6.602645 6.610182 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730114 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025493 0.000000 10 N 15.555711 14.364399 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433339 1.441873 4.663500 12.100455 14 C 4.352421 3.394933 2.484013 3.781470 11.377375 15 C 4.510345 3.316505 2.958773 4.654582 12.075064 16 C 4.499630 3.864045 3.573964 5.583788 12.923923 17 C 5.218657 4.490830 4.566162 6.621074 13.709912 18 C 5.917938 4.712110 5.055645 6.865634 13.692087 19 C 5.901183 4.252340 4.626229 6.160214 12.928516 20 C 5.221905 3.514926 3.597801 5.056108 12.135396 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839261 4.842325 1.342754 8.902517 23 C 8.441836 7.958104 6.792554 2.305603 7.773699 24 C 8.859977 8.015753 6.988506 1.337404 6.858202 25 C 10.282700 9.326120 8.353175 2.437233 5.387201 26 C 11.269241 10.485796 9.432588 3.716299 4.831590 27 C 12.589931 11.710398 10.701849 4.858516 3.508415 28 C 13.006006 11.901083 11.008366 5.060242 2.592687 29 C 12.168573 10.899027 10.105393 4.217045 3.509945 30 C 10.799783 9.576706 8.754404 2.832154 4.831430 31 C 14.410314 13.253564 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573023 13.986985 34 H 4.316014 4.223669 3.700134 5.788188 13.147786 35 H 6.750839 5.610067 6.065016 7.792661 14.367217 36 H 6.286653 4.767135 4.184325 2.555288 9.730587 37 H 9.153794 8.852144 7.634792 3.342288 7.711077 38 H 11.109299 10.540497 9.402633 4.075717 5.629975 39 H 13.381465 12.611286 11.554970 5.821336 3.491205 40 H 12.672852 11.249706 10.561478 4.855654 3.492996 41 H 10.215237 8.837863 8.121279 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543455 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198983 3.791068 2.563593 1.563987 0.000000 16 C 4.365873 3.996327 3.598175 2.565737 1.398679 17 C 4.873907 5.004234 4.741152 3.836111 2.398280 18 C 5.270593 5.757738 5.121288 4.365739 2.801767 19 C 5.105582 5.599206 4.452157 3.868580 2.433043 20 C 4.557704 4.674450 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432162 22 C 6.833291 5.512338 3.559484 2.568578 3.622751 23 C 8.808029 7.152503 5.610277 4.727246 5.849975 24 C 9.018853 7.590060 5.664518 4.791295 5.769112 25 C 10.383945 9.015160 6.985193 6.162139 7.046385 26 C 11.484778 9.975290 8.100329 7.294056 8.253675 27 C 12.753095 11.299506 9.337649 8.555292 9.451399 28 C 13.025694 11.746385 9.601143 8.841507 9.606339 29 C 12.072781 10.950251 8.687163 7.940258 8.597438 30 C 10.729053 9.580815 7.345785 6.566468 7.266098 31 C 14.400156 13.154465 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952581 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510022 3.769640 3.836549 2.794793 2.180940 35 H 6.059826 6.716124 6.196504 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519943 5.672733 6.812822 38 H 11.451683 9.805080 8.141221 7.339036 8.390527 39 H 13.615644 12.079043 10.215526 9.441064 10.381704 40 H 12.469101 11.495896 9.143152 8.436067 8.970731 41 H 10.032711 9.047178 6.716824 5.958797 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499338 5.668197 6.089957 5.494956 4.297067 23 C 6.443092 7.635042 8.235280 7.801060 6.666198 24 C 6.553115 7.636268 8.005429 7.403252 6.311129 25 C 7.860059 8.854178 9.104454 8.441203 7.427837 26 C 8.978170 10.009020 10.353552 9.760314 8.737645 27 C 10.205370 11.173345 11.427596 10.790035 9.824489 28 C 10.446543 11.313116 11.397090 10.665153 9.782323 29 C 9.509702 10.311777 10.280697 9.477075 8.637189 30 C 8.183619 9.042789 9.079134 8.294132 7.385331 31 C 11.806791 12.625493 12.648693 11.896915 11.066918 32 H 5.022104 5.272424 5.523193 5.428423 5.116996 33 H 4.326183 5.477194 6.377101 6.268839 5.258808 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301786 8.500322 9.179469 8.815801 7.695211 38 H 9.019587 10.119014 10.601418 10.097370 9.031152 39 H 11.084443 12.076816 12.391921 11.797303 10.820101 40 H 9.928040 10.632414 10.461309 9.592840 8.845143 41 H 7.522081 8.312463 8.234556 7.375498 6.506917 42 H 4.065619 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184420 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815833 9.848790 10.014919 11.361000 33 H 4.654332 5.272035 6.597469 7.208640 8.652883 34 H 3.878789 4.603142 6.249863 6.590050 7.960245 35 H 6.019943 7.085487 9.179684 8.917395 9.955676 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846071 2.715239 2.748223 2.168120 39 H 8.158199 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919793 4.625527 3.406408 41 H 4.481354 3.781380 4.074393 2.669588 2.150292 42 H 2.694860 3.885128 6.084216 5.896027 7.091709 43 H 2.764669 3.472119 5.189034 5.367195 6.681810 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493387 13.745692 13.970248 12.973713 11.643850 33 H 9.498635 10.850573 11.413421 10.727879 9.359918 34 H 8.962739 10.244844 10.626514 9.803558 8.458160 35 H 11.200840 12.229455 12.146170 11.013157 9.865947 36 H 6.255096 7.328274 7.317861 6.226127 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293298 9.444730 9.557064 8.540296 7.252826 43 H 7.687927 8.939135 9.300260 8.493918 7.168942 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013318 5.238454 3.875790 0.000000 35 H 13.354663 6.164882 7.358871 4.263599 0.000000 36 H 8.635676 6.801070 5.435322 4.512440 5.832502 37 H 6.602035 10.685239 7.203733 6.999240 10.108712 38 H 4.578058 12.489748 9.224862 8.874751 11.476863 39 H 2.673830 14.627303 11.563997 11.055360 13.195033 40 H 2.675627 13.320214 11.360378 10.322324 11.135889 41 H 4.595037 10.901778 8.938428 7.911323 9.007738 42 H 10.880831 4.589658 3.830965 4.538070 6.141135 43 H 10.675087 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214450 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550290 6.335735 4.961976 4.307476 0.000000 41 H 4.118246 4.806559 4.304342 4.960324 2.477911 42 H 2.674516 7.057377 8.464784 10.376217 8.880183 43 H 3.312645 6.016608 7.648363 9.759149 9.028166 41 42 43 41 H 0.000000 42 H 6.517108 0.000000 43 H 6.661552 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987975805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000048 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2162 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 -0.000000031 -0.000000097 2 9 -0.000001383 0.000000837 0.000000599 3 9 0.000000132 -0.000000107 -0.000000094 4 8 -0.000000840 -0.000000034 -0.000000186 5 1 -0.000000964 0.000000169 0.000000040 6 7 -0.000001658 -0.000000526 -0.000000821 7 7 -0.000000950 -0.000000531 -0.000000643 8 7 -0.000000934 -0.000000488 -0.000000630 9 7 0.000000471 0.000000004 0.000000095 10 7 0.000002606 0.000000205 0.000000585 11 6 -0.000001365 -0.000000583 -0.000000750 12 6 -0.000001381 -0.000000520 -0.000000725 13 6 -0.000000499 -0.000000489 -0.000000542 14 6 -0.000000529 -0.000000140 -0.000000212 15 6 -0.000000538 0.000000135 0.000000070 16 6 -0.000000945 0.000000370 0.000000233 17 6 -0.000000987 0.000000639 0.000000455 18 6 -0.000000659 0.000000580 0.000000483 19 6 -0.000000287 0.000000410 0.000000292 20 6 -0.000000209 0.000000128 0.000000142 21 6 -0.000000036 -0.000000059 -0.000000082 22 6 0.000000048 -0.000000065 -0.000000013 23 6 0.000000086 -0.000000003 -0.000000001 24 6 0.000000510 0.000000042 0.000000091 25 6 0.000000949 0.000000068 0.000000192 26 6 0.000000975 0.000000083 0.000000222 27 6 0.000001403 0.000000101 0.000000301 28 6 0.000001810 0.000000128 0.000000409 29 6 0.000001785 0.000000129 0.000000400 30 6 0.000001356 0.000000091 0.000000295 31 6 0.000002220 0.000000207 0.000000572 32 1 -0.000001491 -0.000000561 -0.000000774 33 1 -0.000001463 -0.000000544 -0.000000747 34 1 -0.000001231 0.000000393 0.000000181 35 1 -0.000000684 0.000000824 0.000000694 36 1 0.000000253 -0.000000085 -0.000000036 37 1 -0.000000006 0.000000023 0.000000016 38 1 0.000000679 0.000000033 0.000000146 39 1 0.000001429 0.000000110 0.000000333 40 1 0.000002082 0.000000173 0.000000484 41 1 0.000001324 0.000000094 0.000000297 42 1 -0.000000227 -0.000000546 -0.000000565 43 1 -0.000000487 -0.000000662 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000731 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 0.000000013 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 121 DE= -2.05D-11 DEPred=-3.36D-12 R= 6.09D+00 Trust test= 6.09D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00053 0.00349 0.00506 0.00659 0.00786 Eigenvalues --- 0.01160 0.01500 0.01542 0.01698 0.01801 Eigenvalues --- 0.01813 0.01845 0.02001 0.02045 0.02066 Eigenvalues --- 0.02085 0.02127 0.02134 0.02172 0.02175 Eigenvalues --- 0.02188 0.02196 0.02202 0.02225 0.02307 Eigenvalues --- 0.02398 0.02429 0.02462 0.02498 0.02509 Eigenvalues --- 0.02598 0.04075 0.04663 0.04943 0.05423 Eigenvalues --- 0.05580 0.06117 0.06376 0.06820 0.07280 Eigenvalues --- 0.07536 0.08405 0.09391 0.11731 0.12816 Eigenvalues --- 0.15027 0.15677 0.15840 0.15925 0.15973 Eigenvalues --- 0.16002 0.16006 0.16021 0.16053 0.16123 Eigenvalues --- 0.16212 0.16481 0.18796 0.21127 0.22045 Eigenvalues --- 0.22757 0.22964 0.23068 0.23669 0.23814 Eigenvalues --- 0.23989 0.24245 0.24339 0.24787 0.25023 Eigenvalues --- 0.25168 0.25376 0.25693 0.25904 0.26318 Eigenvalues --- 0.27572 0.28408 0.31644 0.32690 0.34354 Eigenvalues --- 0.34506 0.34566 0.35009 0.35241 0.35329 Eigenvalues --- 0.35361 0.35418 0.35456 0.35595 0.35846 Eigenvalues --- 0.35873 0.35999 0.36330 0.36394 0.39394 Eigenvalues --- 0.40368 0.41009 0.41192 0.41912 0.42411 Eigenvalues --- 0.43277 0.43751 0.44941 0.45613 0.45701 Eigenvalues --- 0.46506 0.46597 0.46905 0.47286 0.48718 Eigenvalues --- 0.49513 0.50654 0.51456 0.52064 0.52112 Eigenvalues --- 0.53870 0.53946 0.54330 0.56331 0.57091 Eigenvalues --- 0.59808 0.65721 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.30170859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.32077718D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07377 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00007 -0.00007 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00007 -0.00007 0.05714 D81 0.06742 -0.00000 0.00000 -0.00007 -0.00007 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00007 -0.00007 -3.07394 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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=-6.015825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344628 7.429105 1.436365 3 9 0 2.935284 10.161328 4.811830 4 8 0 2.705977 5.928591 5.037252 5 1 0 1.759633 5.737542 4.981076 6 7 0 5.192518 6.072642 1.650329 7 7 0 4.919209 8.139601 2.530211 8 7 0 4.746492 7.191479 3.479068 9 7 0 1.871255 7.726626 8.747202 10 7 0 -0.085133 9.145831 15.957050 11 6 0 5.184442 7.418046 1.456075 12 6 0 4.908888 5.969457 2.936383 13 6 0 4.399287 7.547565 4.832452 14 6 0 2.894562 7.320995 5.129492 15 6 0 2.003234 8.103125 4.109754 16 6 0 1.188528 7.401926 3.214836 17 6 0 0.434563 8.117063 2.295691 18 6 0 0.418751 9.513213 2.279191 19 6 0 1.253074 10.205476 3.141729 20 6 0 2.035529 9.495646 4.013517 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591973 23 6 0 1.765943 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087249 6.426580 12.139267 27 6 0 0.738332 6.892051 13.397487 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752922 9.169318 12.548703 30 6 0 1.101234 8.693364 11.295449 31 6 0 0.208370 8.751775 14.903172 32 1 0 5.385810 7.880671 0.499114 33 1 0 4.813289 5.058851 3.509630 34 1 0 1.163276 6.319333 3.177521 35 1 0 -0.289958 10.011553 1.617426 36 1 0 2.551166 8.921208 6.593092 37 1 0 1.619608 4.619117 9.951758 38 1 0 1.218425 5.359168 11.999964 39 1 0 0.597931 6.196831 14.217699 40 1 0 0.621770 10.233153 12.713742 41 1 0 1.244687 9.382799 10.471218 42 1 0 4.654367 8.595593 4.973356 43 1 0 4.976532 6.932580 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811411 5.704889 5.639818 4.204151 4.794879 7 N 6.493146 5.423033 3.637186 4.009017 4.664713 8 N 5.283237 5.490774 3.725148 2.861210 3.645722 9 N 2.604125 7.645063 4.748377 4.206355 4.260589 10 N 9.347135 14.624116 11.591810 11.721046 11.640086 11 C 7.244802 5.529116 4.883175 4.602835 5.194135 12 C 5.538203 5.655091 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995911 2.351664 3.204068 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532692 16 C 5.051150 2.348247 3.635360 2.791875 2.493179 17 C 6.337564 1.348654 4.094335 4.179102 3.824817 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664725 4.185789 2.866172 2.986575 23 C 1.683341 8.408551 6.604444 4.429059 4.369620 24 C 2.562535 8.546219 6.069024 4.898914 4.877798 25 C 3.992492 9.772813 7.075507 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301157 7.222644 27 C 6.056672 12.022049 9.446072 8.642535 8.556397 28 C 6.763771 12.233634 9.302717 9.136623 9.067800 29 C 6.318064 11.301196 8.099753 8.410627 8.370158 30 C 5.010539 10.044422 6.896084 7.027390 7.002977 31 C 8.187784 13.542901 10.547895 10.561477 10.485229 32 H 8.292512 5.824112 5.459486 5.620215 6.150621 33 H 4.971048 6.043231 5.590876 2.744237 3.456962 34 H 4.758281 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541898 6.110762 5.812240 36 H 3.758869 6.099494 2.204164 3.376442 3.655250 37 H 2.416027 9.179661 7.672416 5.200701 5.096878 38 H 4.386848 10.877380 8.813490 7.142577 7.049884 39 H 6.740796 12.875147 10.471429 9.423186 9.320714 40 H 7.154150 11.660868 8.233937 9.044428 9.016617 41 H 4.968123 9.379307 5.957591 6.602644 6.610199 42 H 4.912578 6.233855 2.330849 3.303515 4.067923 43 H 3.882249 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936249 6.025496 0.000000 10 N 15.555718 14.364398 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510340 3.316503 2.958771 4.654578 12.075054 16 C 4.499625 3.864047 3.573963 5.583781 12.923908 17 C 5.218648 4.490830 4.566160 6.621066 13.709893 18 C 5.917927 4.712106 5.055640 6.865626 13.692066 19 C 5.901170 4.252333 4.626223 6.160209 12.928499 20 C 5.221896 3.514920 3.597796 5.056104 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269265 10.485816 9.432613 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168566 10.899012 10.105382 4.217042 3.509945 30 C 10.799775 9.576690 8.754392 2.832151 4.831430 31 C 14.410321 13.253563 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573031 13.987001 34 H 4.316013 4.223673 3.700135 5.788182 13.147774 35 H 6.750826 5.610062 6.065011 7.792653 14.367193 36 H 6.286651 4.767131 4.184323 2.555288 9.730582 37 H 9.153805 8.852149 7.634800 3.342289 7.711084 38 H 11.109339 10.540533 9.402675 4.075721 5.629974 39 H 13.381497 12.611312 11.555003 5.821337 3.491205 40 H 12.672834 11.249678 10.561455 4.855650 3.492996 41 H 10.215214 8.837830 8.121249 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975272 43 H 3.976755 3.231226 2.076993 4.543465 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791064 2.563593 1.563988 0.000000 16 C 4.365871 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121287 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433042 20 C 4.557695 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432162 22 C 6.833293 5.512343 3.559487 2.568578 3.622749 23 C 8.808036 7.152514 5.610284 4.727247 5.849972 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383949 9.015170 6.985200 6.162139 7.046378 26 C 11.484798 9.975318 8.100355 7.294060 8.253661 27 C 12.753113 11.299531 9.337672 8.555294 9.451384 28 C 13.025697 11.746396 9.601149 8.841506 9.606330 29 C 12.072768 10.950245 8.687151 7.940253 8.597437 30 C 10.729040 9.580808 7.345770 6.566464 7.266100 31 C 14.400158 13.154475 10.974211 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149705 1.080257 2.848676 3.379758 4.186187 34 H 4.510024 3.769638 3.836550 2.794793 2.180940 35 H 6.059816 6.716115 6.196503 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519948 5.672734 6.812818 38 H 11.451718 9.805124 8.141265 7.339045 8.390509 39 H 13.615671 12.079079 10.215560 9.441068 10.381686 40 H 12.469077 11.495879 9.143126 8.436059 8.970735 41 H 10.032683 9.047155 6.716790 5.958788 6.533084 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499334 5.668193 6.089954 5.494954 4.297065 23 C 6.443085 7.635033 8.235273 7.801055 6.666195 24 C 6.553106 7.636257 8.005419 7.403245 6.311124 25 C 7.860048 8.854165 9.104441 8.441193 7.427831 26 C 8.978142 10.008982 10.353516 9.760290 8.737632 27 C 10.205343 11.173307 11.427560 10.790010 9.824475 28 C 10.446530 11.313098 11.397072 10.665139 9.782313 29 C 9.509706 10.311782 10.280701 9.477075 8.637185 30 C 8.183626 9.042799 9.079143 8.294136 7.385329 31 C 11.806777 12.625474 12.648674 11.896899 11.066907 32 H 5.022104 5.272421 5.523183 5.428410 5.116987 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857398 4.848444 3.904651 2.692595 37 H 7.301779 8.500313 9.179462 8.815796 7.695208 38 H 9.019546 10.118959 10.601367 10.097338 9.031137 39 H 11.084406 12.076765 12.391871 11.797270 10.820083 40 H 9.928055 10.632435 10.461328 9.592849 8.845143 41 H 7.522106 8.312498 8.234590 7.375519 6.506924 42 H 4.065621 5.020520 5.103038 4.185137 2.930818 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730847 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265555 2.794515 29 C 6.476101 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019942 7.085484 9.179676 8.917384 9.955661 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944406 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919797 4.625527 3.406408 41 H 4.481344 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091713 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643835 33 H 9.498668 10.850604 11.413436 10.727878 9.359915 34 H 8.962710 10.244817 10.626503 9.803564 8.458169 35 H 11.200798 12.229411 12.146150 11.013164 9.865960 36 H 6.255100 7.328276 7.317857 6.226118 4.926091 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444753 9.557067 8.540276 7.252804 43 H 7.687970 8.939174 9.300274 8.493907 7.168926 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013305 5.238457 3.875785 0.000000 35 H 13.354641 6.164870 7.358861 4.263599 0.000000 36 H 8.635672 6.801065 5.435323 4.512440 5.832503 37 H 6.602042 10.685246 7.203747 6.999233 10.108704 38 H 4.578057 12.489780 9.224912 8.874708 11.476802 39 H 2.673830 14.627326 11.564038 11.055322 13.194974 40 H 2.675628 13.320187 11.360366 10.322341 11.135914 41 H 4.595037 10.901749 8.938409 7.911350 9.007780 42 H 10.880833 4.589658 3.830965 4.538072 6.141137 43 H 10.675101 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550277 6.335743 4.961976 4.307476 0.000000 41 H 4.118229 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057380 8.464831 10.376252 8.880148 43 H 3.312647 6.016618 7.648431 9.759203 9.028137 41 42 43 41 H 0.000000 42 H 6.517062 0.000000 43 H 6.661510 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990599757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000067 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000382 -0.000000065 -0.000000048 2 9 -0.000001339 0.000000846 0.000000606 3 9 0.000000137 -0.000000147 -0.000000095 4 8 -0.000000870 -0.000000164 -0.000000240 5 1 -0.000000928 0.000000196 0.000000015 6 7 -0.000001608 -0.000000609 -0.000000795 7 7 -0.000000936 -0.000000535 -0.000000727 8 7 -0.000000870 -0.000000609 -0.000000669 9 7 0.000000527 -0.000000022 -0.000000048 10 7 0.000002591 0.000000221 0.000000614 11 6 -0.000001396 -0.000000419 -0.000000721 12 6 -0.000001437 -0.000000523 -0.000000715 13 6 -0.000000636 -0.000000500 -0.000000486 14 6 -0.000000452 0.000000086 -0.000000196 15 6 -0.000000480 -0.000000018 0.000000205 16 6 -0.000000956 0.000000468 0.000000186 17 6 -0.000001040 0.000000593 0.000000393 18 6 -0.000000594 0.000000603 0.000000534 19 6 -0.000000247 0.000000339 0.000000380 20 6 -0.000000276 0.000000260 0.000000016 21 6 -0.000000062 -0.000000155 -0.000000182 22 6 0.000000037 0.000000086 0.000000089 23 6 0.000000097 0.000000040 -0.000000042 24 6 0.000000435 -0.000000031 0.000000253 25 6 0.000000958 0.000000099 0.000000193 26 6 0.000001014 0.000000059 0.000000148 27 6 0.000001408 0.000000157 0.000000372 28 6 0.000001815 0.000000114 0.000000361 29 6 0.000001743 0.000000161 0.000000430 30 6 0.000001347 0.000000028 0.000000270 31 6 0.000002237 0.000000189 0.000000555 32 1 -0.000001482 -0.000000571 -0.000000793 33 1 -0.000001472 -0.000000519 -0.000000716 34 1 -0.000001248 0.000000379 0.000000228 35 1 -0.000000722 0.000000801 0.000000691 36 1 0.000000255 -0.000000065 -0.000000046 37 1 -0.000000002 0.000000001 0.000000026 38 1 0.000000694 0.000000039 0.000000143 39 1 0.000001441 0.000000111 0.000000333 40 1 0.000002068 0.000000152 0.000000477 41 1 0.000001307 0.000000102 0.000000283 42 1 -0.000000177 -0.000000538 -0.000000580 43 1 -0.000000501 -0.000000641 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000732 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 0.000000029 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= 4.18D-11 DEPred=-6.02D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00067 0.00344 0.00497 0.00663 0.00784 Eigenvalues --- 0.01156 0.01499 0.01549 0.01697 0.01801 Eigenvalues --- 0.01824 0.01855 0.02006 0.02036 0.02066 Eigenvalues --- 0.02081 0.02127 0.02134 0.02173 0.02175 Eigenvalues --- 0.02188 0.02192 0.02202 0.02224 0.02296 Eigenvalues --- 0.02398 0.02431 0.02455 0.02497 0.02508 Eigenvalues --- 0.02604 0.04072 0.04662 0.04910 0.05416 Eigenvalues --- 0.05555 0.06108 0.06377 0.06806 0.07265 Eigenvalues --- 0.07525 0.08405 0.09386 0.11703 0.12820 Eigenvalues --- 0.14993 0.15688 0.15841 0.15929 0.15973 Eigenvalues --- 0.16002 0.16006 0.16020 0.16053 0.16123 Eigenvalues --- 0.16213 0.16498 0.18834 0.21121 0.22043 Eigenvalues --- 0.22750 0.22962 0.23068 0.23668 0.23822 Eigenvalues --- 0.23993 0.24236 0.24347 0.24800 0.25015 Eigenvalues --- 0.25178 0.25378 0.25694 0.25901 0.26295 Eigenvalues --- 0.27581 0.28407 0.31642 0.32690 0.34355 Eigenvalues --- 0.34521 0.34578 0.35008 0.35245 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35874 0.35998 0.36324 0.36476 0.39375 Eigenvalues --- 0.40375 0.40978 0.41218 0.41908 0.42407 Eigenvalues --- 0.43263 0.43704 0.44947 0.45617 0.45699 Eigenvalues --- 0.46496 0.46598 0.46908 0.47286 0.48699 Eigenvalues --- 0.49508 0.50658 0.51480 0.52036 0.52103 Eigenvalues --- 0.53857 0.53953 0.54326 0.56310 0.57077 Eigenvalues --- 0.59821 0.65716 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.25282561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38364 0.61636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 0.00000 2.79489 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 -0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 -0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 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-2.41188 D23 -1.32229 0.00000 -0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 -0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 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D59 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.412185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722198 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650336 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871251 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765929 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738383 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752877 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011574 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218513 5.359175 11.999981 39 1 0 0.598021 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244602 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194133 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877800 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044410 6.896089 7.027390 7.002972 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379278 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316504 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923915 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917935 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160210 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168571 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611296 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561470 4.855652 3.492996 41 H 10.215228 8.837851 8.121268 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299517 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141238 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047170 6.716812 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313106 11.397080 10.665145 9.782318 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079134 8.294131 7.385329 31 C 11.806784 12.625483 12.648682 11.896906 11.066913 32 H 5.022104 5.272424 5.523190 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500316 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632419 10.461313 9.592841 8.845141 41 H 7.522089 8.312474 8.234567 7.375503 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208646 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359918 34 H 8.962726 10.244833 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865948 36 H 6.255098 7.328275 7.317859 6.226124 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322329 11.135894 41 H 4.595037 10.901767 8.938421 7.911332 9.007750 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376231 8.880170 43 H 3.312646 6.016614 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661537 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989162958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001376 0.000000835 0.000000604 3 9 0.000000150 -0.000000097 -0.000000073 4 8 -0.000000873 -0.000000066 -0.000000195 5 1 -0.000000934 0.000000174 0.000000026 6 7 -0.000001658 -0.000000540 -0.000000820 7 7 -0.000000933 -0.000000543 -0.000000633 8 7 -0.000000938 -0.000000491 -0.000000641 9 7 0.000000485 0.000000008 0.000000061 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000563 -0.000000750 12 6 -0.000001377 -0.000000523 -0.000000722 13 6 -0.000000510 -0.000000483 -0.000000564 14 6 -0.000000503 -0.000000101 -0.000000187 15 6 -0.000000556 0.000000129 0.000000056 16 6 -0.000000941 0.000000390 0.000000237 17 6 -0.000000990 0.000000624 0.000000445 18 6 -0.000000650 0.000000610 0.000000502 19 6 -0.000000278 0.000000384 0.000000306 20 6 -0.000000245 0.000000119 0.000000093 21 6 -0.000000047 -0.000000082 -0.000000076 22 6 0.000000049 -0.000000034 -0.000000020 23 6 0.000000077 -0.000000003 0.000000008 24 6 0.000000504 0.000000021 0.000000092 25 6 0.000000946 0.000000069 0.000000211 26 6 0.000000977 0.000000061 0.000000232 27 6 0.000001399 0.000000124 0.000000326 28 6 0.000001801 0.000000136 0.000000428 29 6 0.000001775 0.000000131 0.000000416 30 6 0.000001352 0.000000108 0.000000300 31 6 0.000002247 0.000000175 0.000000501 32 1 -0.000001492 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000541 -0.000000738 34 1 -0.000001228 0.000000396 0.000000197 35 1 -0.000000680 0.000000813 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000681 0.000000039 0.000000142 39 1 0.000001431 0.000000113 0.000000322 40 1 0.000002082 0.000000164 0.000000477 41 1 0.000001322 0.000000092 0.000000294 42 1 -0.000000221 -0.000000552 -0.000000568 43 1 -0.000000503 -0.000000650 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= -1.18D-11 DEPred=-9.41D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.33886392D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.302918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722202 2 9 0 -0.344630 7.429108 1.436368 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705977 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530210 8 7 0 4.746492 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434562 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738337 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101228 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385811 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163275 6.319334 3.177523 35 1 0 -0.289960 10.011556 1.617431 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218435 5.359169 11.999965 39 1 0 0.597940 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654369 8.595592 4.973355 43 1 0 4.976533 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704893 5.639818 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022047 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370158 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459486 5.620214 6.150620 33 H 4.971048 6.043234 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877380 8.813489 7.142577 7.049886 39 H 6.740795 12.875147 10.471429 9.423186 9.320716 40 H 7.154150 11.660861 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654577 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621064 13.709889 18 C 5.917930 4.712109 5.055642 6.865623 13.692062 19 C 5.901173 4.252335 4.626225 6.160207 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589953 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573031 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147771 35 H 6.750830 5.610066 6.065013 7.792649 14.367187 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634800 3.342289 7.711083 38 H 11.109337 10.540531 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753112 11.299531 9.337671 8.555294 9.451383 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687153 7.940253 8.597435 30 C 10.729042 9.580809 7.345772 6.566464 7.266098 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805122 8.141263 7.339045 8.390508 39 H 13.615670 12.079077 10.215558 9.441068 10.381685 40 H 12.469079 11.495881 9.143129 8.436060 8.970733 41 H 10.032685 9.047157 6.716793 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443083 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311123 25 C 7.860046 8.854162 9.104438 8.441190 7.427830 26 C 8.978141 10.008981 10.353514 9.760288 8.737631 27 C 10.205342 11.173306 11.427558 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509702 10.311777 10.280696 9.477071 8.637184 30 C 8.183622 9.042794 9.079138 8.294132 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268833 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500311 9.179459 8.815794 7.695207 38 H 9.019547 10.118959 10.601367 10.097337 9.031136 39 H 11.084405 12.076765 12.391870 11.797268 10.820083 40 H 9.928050 10.632429 10.461321 9.592844 8.845141 41 H 7.522101 8.312491 8.234583 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085481 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850603 11.413436 10.727879 9.359916 34 H 8.962709 10.244816 10.626501 9.803560 8.458165 35 H 11.200795 12.229408 12.146144 11.013157 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557068 8.540279 7.252807 43 H 7.687968 8.939173 9.300275 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354635 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203747 6.999231 10.108700 38 H 4.578058 12.489779 9.224910 8.874709 11.476801 39 H 2.673830 14.627326 11.564037 11.055322 13.194972 40 H 2.675628 13.320190 11.360368 10.322337 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376251 8.880152 43 H 3.312647 6.016620 7.648428 9.759201 9.028141 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990595331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2350 1966. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000368 -0.000000044 -0.000000088 2 9 -0.000001362 0.000000840 0.000000605 3 9 0.000000117 -0.000000144 -0.000000115 4 8 -0.000000860 -0.000000100 -0.000000221 5 1 -0.000000939 0.000000183 0.000000020 6 7 -0.000001623 -0.000000587 -0.000000780 7 7 -0.000000954 -0.000000513 -0.000000691 8 7 -0.000000873 -0.000000570 -0.000000664 9 7 0.000000496 -0.000000010 0.000000041 10 7 0.000002594 0.000000218 0.000000610 11 6 -0.000001380 -0.000000489 -0.000000729 12 6 -0.000001435 -0.000000537 -0.000000724 13 6 -0.000000567 -0.000000474 -0.000000512 14 6 -0.000000489 -0.000000052 -0.000000180 15 6 -0.000000518 0.000000104 0.000000117 16 6 -0.000000955 0.000000409 0.000000207 17 6 -0.000001012 0.000000599 0.000000425 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000344 0.000000356 20 6 -0.000000232 0.000000215 0.000000099 21 6 -0.000000044 -0.000000105 -0.000000130 22 6 0.000000049 0.000000008 0.000000012 23 6 0.000000079 0.000000018 0.000000005 24 6 0.000000477 0.000000012 0.000000170 25 6 0.000000952 0.000000077 0.000000197 26 6 0.000000999 0.000000068 0.000000189 27 6 0.000001414 0.000000124 0.000000334 28 6 0.000001809 0.000000136 0.000000382 29 6 0.000001757 0.000000144 0.000000413 30 6 0.000001343 0.000000066 0.000000291 31 6 0.000002235 0.000000190 0.000000548 32 1 -0.000001485 -0.000000564 -0.000000786 33 1 -0.000001465 -0.000000523 -0.000000737 34 1 -0.000001237 0.000000384 0.000000204 35 1 -0.000000705 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000022 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001438 0.000000109 0.000000335 40 1 0.000002070 0.000000159 0.000000477 41 1 0.000001311 0.000000097 0.000000287 42 1 -0.000000202 -0.000000541 -0.000000575 43 1 -0.000000503 -0.000000648 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000015 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.27D-12 DEPred=-2.30D-12 R= 9.87D-01 Trust test= 9.87D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.20129769D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.363082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190600 5.354109 7.722196 2 9 0 -0.344621 7.429136 1.436352 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705960 5.928594 5.037247 5 1 0 1.759615 5.737552 4.981066 6 7 0 5.192521 6.072617 1.650341 7 7 0 4.919217 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871249 7.726629 8.747200 10 7 0 -0.085119 9.145821 15.957057 11 6 0 5.184452 7.418020 1.456083 12 6 0 4.908883 5.969438 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279187 19 6 0 1.253092 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087319 6.426584 12.139282 27 6 0 0.738406 6.892053 13.397503 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752857 9.169310 12.548691 30 6 0 1.101166 8.693359 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880641 0.499121 33 1 0 4.813276 5.058835 3.509645 34 1 0 1.163269 6.319350 3.177511 35 1 0 -0.289938 10.011583 1.617422 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218552 5.359178 11.999988 39 1 0 0.598061 6.196835 14.217728 40 1 0 0.621652 10.233140 12.713720 41 1 0 1.244564 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639826 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591816 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602831 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772824 7.075509 6.358728 6.313712 26 C 4.677401 10.844735 8.429404 7.301157 7.222658 27 C 6.056670 12.022086 9.446071 8.642535 8.556410 28 C 6.763770 12.233648 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542916 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459497 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672416 5.200701 5.096882 38 H 4.386845 10.877438 8.813482 7.142576 7.049907 39 H 6.740794 12.875201 10.471426 9.423185 9.320733 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302696 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709906 18 C 5.917943 4.712113 5.055647 6.865630 13.692079 19 C 5.901186 4.252343 4.626231 6.160211 12.928510 20 C 5.221907 3.514927 3.597802 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441837 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326122 8.353177 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589934 11.710401 10.701852 4.858516 3.508415 28 C 13.006007 11.901085 11.008368 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410315 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788186 13.147783 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153795 8.852145 7.634793 3.342288 7.711078 38 H 11.109303 10.540502 9.402638 4.075717 5.629975 39 H 13.381468 12.611290 11.554975 5.821336 3.491206 40 H 12.672850 11.249704 10.561476 4.855654 3.492996 41 H 10.215235 8.837860 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802753 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105585 5.599209 4.452157 3.868580 2.433043 20 C 4.557705 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018854 7.590061 5.664519 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046383 26 C 11.484781 9.975293 8.100333 7.294057 8.253672 27 C 12.753098 11.299508 9.337652 8.555292 9.451395 28 C 13.025695 11.746387 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864992 6.519944 5.672734 6.812820 38 H 11.451687 9.805085 8.141227 7.339038 8.390523 39 H 13.615648 12.079047 10.215531 9.441064 10.381701 40 H 12.469100 11.495895 9.143149 8.436066 8.970730 41 H 10.032708 9.047175 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854173 9.104449 8.441198 7.427835 26 C 8.978164 10.009012 10.353544 9.760307 8.737642 27 C 10.205365 11.173337 11.427587 10.790028 9.824486 28 C 10.446539 11.313110 11.397083 10.665147 9.782320 29 C 9.509700 10.311774 10.280692 9.477070 8.637186 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806787 12.625487 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815797 7.695209 38 H 9.019580 10.119004 10.601408 10.097363 9.031149 39 H 11.084437 12.076807 12.391910 11.797295 10.820097 40 H 9.928039 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848791 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179679 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367198 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643849 33 H 9.498638 10.850576 11.413422 10.727878 9.359917 34 H 8.962734 10.244840 10.626511 9.803557 8.458159 35 H 11.200830 12.229443 12.146161 11.013151 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293303 9.444735 9.557067 8.540295 7.252826 43 H 7.687933 8.939141 9.300263 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013314 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489752 9.224867 8.874745 11.476851 39 H 2.673830 14.627306 11.564001 11.055354 13.195020 40 H 2.675627 13.320212 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007737 42 H 10.880834 4.589659 3.830965 4.538070 6.141136 43 H 10.675090 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376223 8.880181 43 H 3.312645 6.016611 7.648372 9.759156 9.028163 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988142312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2423 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 -0.000000035 -0.000000107 2 9 -0.000001391 0.000000834 0.000000608 3 9 0.000000142 -0.000000075 -0.000000058 4 8 -0.000000894 -0.000000012 -0.000000160 5 1 -0.000000921 0.000000163 0.000000039 6 7 -0.000001728 -0.000000522 -0.000000807 7 7 -0.000000890 -0.000000521 -0.000000602 8 7 -0.000001036 -0.000000446 -0.000000620 9 7 0.000000461 0.000000013 0.000000142 10 7 0.000002599 0.000000214 0.000000609 11 6 -0.000001359 -0.000000621 -0.000000765 12 6 -0.000001274 -0.000000541 -0.000000746 13 6 -0.000000447 -0.000000487 -0.000000585 14 6 -0.000000514 -0.000000214 -0.000000194 15 6 -0.000000605 0.000000228 -0.000000025 16 6 -0.000000943 0.000000348 0.000000260 17 6 -0.000000972 0.000000600 0.000000462 18 6 -0.000000687 0.000000632 0.000000489 19 6 -0.000000264 0.000000407 0.000000298 20 6 -0.000000220 0.000000052 0.000000105 21 6 -0.000000045 -0.000000035 -0.000000015 22 6 0.000000049 -0.000000087 -0.000000083 23 6 0.000000053 -0.000000002 0.000000043 24 6 0.000000547 0.000000046 -0.000000000 25 6 0.000000941 0.000000040 0.000000222 26 6 0.000000971 0.000000073 0.000000247 27 6 0.000001406 0.000000064 0.000000298 28 6 0.000001798 0.000000155 0.000000447 29 6 0.000001790 0.000000138 0.000000376 30 6 0.000001347 0.000000135 0.000000317 31 6 0.000002239 0.000000182 0.000000509 32 1 -0.000001499 -0.000000555 -0.000000760 33 1 -0.000001457 -0.000000539 -0.000000756 34 1 -0.000001214 0.000000405 0.000000184 35 1 -0.000000661 0.000000820 0.000000690 36 1 0.000000258 -0.000000097 -0.000000047 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000325 40 1 0.000002083 0.000000170 0.000000480 41 1 0.000001324 0.000000088 0.000000301 42 1 -0.000000248 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 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 0.000000019 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=-5.36D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.14510217D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.062904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429106 1.436368 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981075 6 7 0 5.192518 6.072642 1.650327 7 7 0 4.919209 8.139601 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726626 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969456 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401927 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467348 22 6 0 2.191635 7.121818 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087251 6.426581 12.139268 27 6 0 0.738334 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752919 9.169318 12.548702 30 6 0 1.101231 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385810 7.880672 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289960 10.011554 1.617430 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218429 5.359169 11.999965 39 1 0 0.597935 6.196832 14.217700 40 1 0 0.621764 10.233153 12.713740 41 1 0 1.244682 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811412 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861211 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602835 5.194135 12 C 5.538204 5.655093 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096878 38 H 4.386848 10.877378 8.813490 7.142577 7.049885 39 H 6.740796 12.875145 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692063 19 C 5.901170 4.252333 4.626224 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485815 9.432613 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899013 10.105383 4.217042 3.509945 30 C 10.799776 9.576691 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065012 7.792650 14.367188 36 H 6.286650 4.767131 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109339 10.540533 9.402674 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837832 8.121251 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791064 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105571 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808037 7.152516 5.610285 4.727247 5.849971 24 C 9.018859 7.590071 5.664525 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975319 8.100355 7.294060 8.253660 27 C 12.753113 11.299532 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059818 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865004 6.519949 5.672734 6.812817 38 H 11.451718 9.805125 8.141264 7.339045 8.390508 39 H 13.615671 12.079079 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032684 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443083 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311124 25 C 7.860046 8.854162 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397069 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896897 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477186 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179459 8.815794 7.695207 38 H 9.019545 10.118958 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312493 8.234585 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597486 7.208654 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179673 8.917381 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498669 10.850605 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200795 12.229408 12.146145 11.013159 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557068 8.540278 7.252806 43 H 7.687970 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238459 3.875786 0.000000 35 H 13.354636 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203749 6.999230 10.108701 38 H 4.578057 12.489780 9.224913 8.874707 11.476800 39 H 2.673830 14.627326 11.564039 11.055321 13.194971 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007773 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880150 43 H 3.312647 6.016620 7.648430 9.759203 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990908515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2308 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3262 376. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000376 -0.000000043 -0.000000076 2 9 -0.000001358 0.000000841 0.000000604 3 9 0.000000113 -0.000000159 -0.000000131 4 8 -0.000000848 -0.000000119 -0.000000233 5 1 -0.000000946 0.000000188 0.000000016 6 7 -0.000001591 -0.000000600 -0.000000770 7 7 -0.000000971 -0.000000509 -0.000000715 8 7 -0.000000826 -0.000000601 -0.000000674 9 7 0.000000505 -0.000000012 0.000000015 10 7 0.000002593 0.000000217 0.000000606 11 6 -0.000001391 -0.000000462 -0.000000715 12 6 -0.000001481 -0.000000535 -0.000000726 13 6 -0.000000595 -0.000000468 -0.000000497 14 6 -0.000000489 -0.000000015 -0.000000186 15 6 -0.000000500 0.000000068 0.000000147 16 6 -0.000000954 0.000000424 0.000000201 17 6 -0.000001016 0.000000618 0.000000419 18 6 -0.000000607 0.000000595 0.000000508 19 6 -0.000000264 0.000000333 0.000000351 20 6 -0.000000233 0.000000246 0.000000112 21 6 -0.000000042 -0.000000122 -0.000000155 22 6 0.000000052 0.000000025 0.000000033 23 6 0.000000091 0.000000020 -0.000000006 24 6 0.000000452 -0.000000001 0.000000207 25 6 0.000000959 0.000000085 0.000000191 26 6 0.000001003 0.000000072 0.000000178 27 6 0.000001414 0.000000145 0.000000344 28 6 0.000001811 0.000000130 0.000000371 29 6 0.000001748 0.000000140 0.000000428 30 6 0.000001343 0.000000050 0.000000286 31 6 0.000002239 0.000000189 0.000000549 32 1 -0.000001482 -0.000000566 -0.000000792 33 1 -0.000001467 -0.000000522 -0.000000732 34 1 -0.000001243 0.000000380 0.000000206 35 1 -0.000000711 0.000000813 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000026 38 1 0.000000693 0.000000037 0.000000143 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000190 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000023 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -4.68D-11 DEPred=-6.06D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.28781921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02490 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00001 -0.00001 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00001 -0.00001 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00001 -0.00001 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00001 -0.00001 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05303 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00001 -0.00001 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08476 0.00000 0.00000 0.00008 0.00008 -3.08468 D80 0.05715 0.00000 0.00000 0.00008 0.00008 0.05723 D81 0.06734 0.00000 0.00000 0.00008 0.00008 0.06743 D82 -3.07393 0.00000 0.00000 0.00008 0.00008 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.070107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190591 5.354110 7.722194 2 9 0 -0.344617 7.429146 1.436345 3 9 0 2.935303 10.161330 4.811834 4 8 0 2.705953 5.928595 5.037245 5 1 0 1.759608 5.737556 4.981063 6 7 0 5.192521 6.072609 1.650346 7 7 0 4.919220 8.139574 2.530216 8 7 0 4.746490 7.191458 3.479077 9 7 0 1.871246 7.726630 8.747199 10 7 0 -0.085113 9.145817 15.957060 11 6 0 5.184455 7.418012 1.456086 12 6 0 4.908881 5.969432 2.936399 13 6 0 4.399281 7.547553 4.832457 14 6 0 2.894552 7.320998 5.129489 15 6 0 2.003237 8.103137 4.109748 16 6 0 1.188528 7.401949 3.214824 17 6 0 0.434574 8.117096 2.295678 18 6 0 0.418773 9.513246 2.279183 19 6 0 1.253099 10.205499 3.141727 20 6 0 2.035544 9.495658 4.013516 21 6 0 2.541444 7.843364 6.467345 22 6 0 2.191617 7.121822 7.591968 23 6 0 1.765917 5.502190 9.344341 24 6 0 1.638466 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087342 6.426586 12.139287 27 6 0 0.738430 6.892053 13.397509 28 6 0 0.569001 8.267550 13.606995 29 6 0 0.752837 9.169307 12.548688 30 6 0 1.101144 8.693357 11.295431 31 6 0 0.208385 8.751764 14.903180 32 1 0 5.385834 7.880631 0.499124 33 1 0 4.813271 5.058829 3.509651 34 1 0 1.163267 6.319356 3.177506 35 1 0 -0.289930 10.011593 1.617417 36 1 0 2.551163 8.921211 6.593090 37 1 0 1.619570 4.619121 9.951749 38 1 0 1.218594 5.359181 11.999997 39 1 0 0.598105 6.196836 14.217738 40 1 0 0.621615 10.233135 12.713714 41 1 0 1.244524 9.382789 10.471184 42 1 0 4.654370 8.595579 4.973359 43 1 0 4.976515 6.932565 5.526993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811399 5.704901 5.639829 4.204146 4.794876 7 N 6.493139 5.423029 3.637197 4.009012 4.664707 8 N 5.283229 5.490777 3.725155 2.861207 3.645718 9 N 2.604125 7.645073 4.748377 4.206355 4.260594 10 N 9.347133 14.624140 11.591818 11.721046 11.640092 11 C 7.244793 5.529119 4.883188 4.602829 5.194129 12 C 5.538190 5.655102 4.998427 3.044357 3.761960 13 C 4.247361 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337568 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408562 6.604443 4.429059 4.369626 24 C 2.562535 8.546233 6.069024 4.898914 4.877803 25 C 3.992491 9.772830 7.075509 6.358728 6.313714 26 C 4.677400 10.844750 8.429403 7.301157 7.222663 27 C 6.056669 12.022101 9.446070 8.642535 8.556414 28 C 6.763769 12.233656 9.302722 9.136623 9.067806 29 C 6.318063 11.301183 8.099764 8.410628 8.370152 30 C 5.010538 10.044403 6.896094 7.027390 7.002969 31 C 8.187781 13.542924 10.547902 10.561477 10.485235 32 H 8.292504 5.824113 5.459501 5.620209 6.150615 33 H 4.971032 6.043245 5.590882 2.744235 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069290 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179672 7.672415 5.200701 5.096883 38 H 4.386844 10.877460 8.813479 7.142575 7.049914 39 H 6.740793 12.875221 10.471425 9.423185 9.320739 40 H 7.154149 11.660832 8.233955 9.044429 9.016604 41 H 4.968123 9.379254 5.957609 6.602645 6.610178 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882241 6.730115 3.886248 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936249 6.025492 0.000000 10 N 15.555709 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788252 14.302692 13 C 3.595904 2.433340 1.441873 4.663500 12.100455 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510348 3.316506 2.958775 4.654582 12.075064 16 C 4.499633 3.864045 3.573966 5.583788 12.923924 17 C 5.218663 4.490831 4.566165 6.621074 13.709913 18 C 5.917946 4.712114 5.055648 6.865632 13.692086 19 C 5.901190 4.252345 4.626233 6.160213 12.928515 20 C 5.221910 3.514930 3.597804 5.056107 12.135396 21 C 5.776441 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792552 2.305603 7.773699 24 C 8.859975 8.015753 6.988505 1.337405 6.858202 25 C 10.282698 9.326121 8.353174 2.437233 5.387201 26 C 11.269235 10.485793 9.432583 3.716299 4.831590 27 C 12.589927 11.710396 10.701845 4.858515 3.508415 28 C 13.006004 11.901084 11.008366 5.060242 2.592687 29 C 12.168574 10.899031 10.105395 4.217046 3.509945 30 C 10.799784 9.576710 8.754407 2.832155 4.831430 31 C 14.410312 13.253565 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573020 13.986981 34 H 4.316016 4.223667 3.700134 5.788189 13.147788 35 H 6.750848 5.610071 6.065020 7.792659 14.367215 36 H 6.286655 4.767137 4.184326 2.555288 9.730587 37 H 9.153791 8.852143 7.634791 3.342288 7.711076 38 H 11.109291 10.540492 9.402625 4.075716 5.629975 39 H 13.381458 12.611282 11.554965 5.821335 3.491206 40 H 12.672855 11.249713 10.561483 4.855655 3.492996 41 H 10.215241 8.837870 8.121284 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543453 11.802748 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198985 3.791071 2.563593 1.563987 0.000000 16 C 4.365874 3.996330 3.598175 2.565737 1.398679 17 C 4.873910 5.004239 4.741152 3.836111 2.398280 18 C 5.270600 5.757744 5.121289 4.365739 2.801767 19 C 5.105589 5.599212 4.452158 3.868580 2.433043 20 C 4.557708 4.674454 3.170652 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512336 3.559484 2.568578 3.622750 23 C 8.808027 7.152500 5.610276 4.727246 5.849975 24 C 9.018852 7.590058 5.664517 4.791295 5.769112 25 C 10.383944 9.015157 6.985192 6.162139 7.046385 26 C 11.484774 9.975284 8.100324 7.294055 8.253676 27 C 12.753092 11.299500 9.337645 8.555291 9.451400 28 C 13.025695 11.746383 9.601143 8.841507 9.606339 29 C 12.072784 10.950251 8.687166 7.940259 8.597437 30 C 10.729056 9.580816 7.345788 6.566469 7.266097 31 C 14.400157 13.154462 10.974205 10.236583 10.960857 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059834 6.716131 6.196505 5.451135 3.887484 36 H 5.965120 5.257682 2.898672 2.195615 2.671415 37 H 9.629044 7.864988 6.519942 5.672734 6.812821 38 H 11.451676 9.805071 8.141213 7.339035 8.390529 39 H 13.615639 12.079036 10.215520 9.441063 10.381706 40 H 12.469107 11.495899 9.143157 8.436068 8.970730 41 H 10.032716 9.047182 6.716831 5.958798 6.533071 42 H 3.746848 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297067 23 C 6.443092 7.635042 8.235279 7.801059 6.666197 24 C 6.553115 7.636268 8.005428 7.403250 6.311128 25 C 7.860060 8.854178 9.104453 8.441201 7.427837 26 C 8.978173 10.009024 10.353555 9.760315 8.737646 27 C 10.205374 11.173349 11.427599 10.790036 9.824490 28 C 10.446544 11.313116 11.397089 10.665152 9.782323 29 C 9.509700 10.311773 10.280692 9.477071 8.637188 30 C 8.183616 9.042784 9.079128 8.294128 7.385329 31 C 11.806792 12.625494 12.648693 11.896914 11.066919 32 H 5.022105 5.272427 5.523199 5.428431 5.117001 33 H 4.326187 5.477199 6.377107 6.268844 5.258812 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301786 8.500321 9.179468 8.815799 7.695210 38 H 9.019593 10.119021 10.601424 10.097373 9.031153 39 H 11.084449 12.076823 12.391926 11.797305 10.820102 40 H 9.928036 10.632407 10.461301 9.592834 8.845141 41 H 7.522075 8.312454 8.234547 7.375491 6.506914 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265553 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014919 11.361000 33 H 4.654331 5.272033 6.597465 7.208636 8.652879 34 H 3.878790 4.603143 6.249864 6.590051 7.960247 35 H 6.019941 7.085486 9.179683 8.917393 9.955674 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944402 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764668 3.472118 5.189032 5.367193 6.681808 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429897 2.452428 3.717026 32 H 12.493385 13.745689 13.970249 12.973717 11.643854 33 H 9.498628 10.850566 11.413417 10.727878 9.359917 34 H 8.962743 10.244849 10.626516 9.803557 8.458158 35 H 11.200843 12.229457 12.146169 11.013151 9.865940 36 H 6.255096 7.328274 7.317861 6.226128 4.926102 37 H 2.887130 4.220888 5.270252 5.310322 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293295 9.444728 9.557066 8.540301 7.252832 43 H 7.687920 8.939129 9.300258 8.493920 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013319 5.238452 3.875794 0.000000 35 H 13.354662 6.164890 7.358877 4.263599 0.000000 36 H 8.635677 6.801073 5.435322 4.512440 5.832501 37 H 6.602034 10.685237 7.203728 6.999241 10.108710 38 H 4.578059 12.489742 9.224852 8.874758 11.476870 39 H 2.673830 14.627299 11.563988 11.055367 13.195039 40 H 2.675627 13.320220 11.360379 10.322321 11.135879 41 H 4.595037 10.901784 8.938430 7.911318 9.007726 42 H 10.880833 4.589659 3.830964 4.538070 6.141135 43 H 10.675085 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550293 6.335734 4.961976 4.307476 0.000000 41 H 4.118248 4.806558 4.304342 4.960324 2.477912 42 H 2.674517 7.057378 8.464777 10.376212 8.880191 43 H 3.312644 6.016608 7.648351 9.759140 9.028171 41 42 43 41 H 0.000000 42 H 6.517118 0.000000 43 H 6.661560 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987235613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000077 0.000044 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2298 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2904 229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000341 -0.000000034 -0.000000114 2 9 -0.000001397 0.000000834 0.000000609 3 9 0.000000150 -0.000000057 -0.000000041 4 8 -0.000000903 0.000000010 -0.000000147 5 1 -0.000000917 0.000000159 0.000000044 6 7 -0.000001757 -0.000000502 -0.000000822 7 7 -0.000000875 -0.000000528 -0.000000575 8 7 -0.000001082 -0.000000408 -0.000000604 9 7 0.000000450 0.000000019 0.000000169 10 7 0.000002602 0.000000213 0.000000608 11 6 -0.000001351 -0.000000657 -0.000000778 12 6 -0.000001231 -0.000000538 -0.000000749 13 6 -0.000000414 -0.000000493 -0.000000608 14 6 -0.000000518 -0.000000256 -0.000000195 15 6 -0.000000626 0.000000260 -0.000000060 16 6 -0.000000943 0.000000333 0.000000267 17 6 -0.000000965 0.000000594 0.000000473 18 6 -0.000000703 0.000000638 0.000000486 19 6 -0.000000263 0.000000423 0.000000288 20 6 -0.000000217 0.000000014 0.000000102 21 6 -0.000000046 -0.000000015 0.000000015 22 6 0.000000047 -0.000000111 -0.000000106 23 6 0.000000046 -0.000000005 0.000000052 24 6 0.000000569 0.000000055 -0.000000042 25 6 0.000000935 0.000000031 0.000000228 26 6 0.000000964 0.000000072 0.000000260 27 6 0.000001406 0.000000041 0.000000287 28 6 0.000001797 0.000000159 0.000000461 29 6 0.000001801 0.000000142 0.000000361 30 6 0.000001349 0.000000152 0.000000322 31 6 0.000002235 0.000000184 0.000000511 32 1 -0.000001502 -0.000000552 -0.000000753 33 1 -0.000001456 -0.000000545 -0.000000759 34 1 -0.000001207 0.000000410 0.000000181 35 1 -0.000000651 0.000000823 0.000000688 36 1 0.000000259 -0.000000101 -0.000000049 37 1 0.000000001 0.000000039 0.000000007 38 1 0.000000672 0.000000049 0.000000151 39 1 0.000001427 0.000000115 0.000000324 40 1 0.000002086 0.000000173 0.000000482 41 1 0.000001328 0.000000085 0.000000305 42 1 -0.000000261 -0.000000565 -0.000000557 43 1 -0.000000498 -0.000000654 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002602 RMS 0.000000733 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 0.000000029 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.41D-11 DEPred=-1.07D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.37231361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46737 0.53263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 -0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 -0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 0.00000 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D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 -0.00000 0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 -0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97569 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05048 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11591 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 0.00000 0.00000 -0.93331 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.04215 -0.00000 0.00000 -0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 -0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 -0.00000 0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05303 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 -0.00000 0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 -0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 -0.00004 0.00000 -0.00004 -3.08472 D80 0.05723 -0.00000 -0.00004 0.00000 -0.00004 0.05718 D81 0.06743 -0.00000 -0.00004 0.00000 -0.00004 0.06738 D82 -3.07385 -0.00000 -0.00004 0.00000 -0.00004 -3.07389 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000028 0.000004 NO Predicted change in Energy=-1.008071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190608 5.354108 7.722199 2 9 0 -0.344624 7.429125 1.436357 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705966 5.928592 5.037249 5 1 0 1.759622 5.737548 4.981070 6 7 0 5.192519 6.072627 1.650336 7 7 0 4.919214 8.139589 2.530213 8 7 0 4.746491 7.191469 3.479072 9 7 0 1.871251 7.726628 8.747201 10 7 0 -0.085124 9.145825 15.957054 11 6 0 5.184448 7.418030 1.456080 12 6 0 4.908885 5.969445 2.936390 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401937 3.214832 17 6 0 0.434568 8.117079 2.295686 18 6 0 0.418761 9.513229 2.279188 19 6 0 1.253086 10.205487 3.141729 20 6 0 2.035537 9.495651 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191626 7.121820 7.591971 23 6 0 1.765931 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087294 6.426583 12.139277 27 6 0 0.738379 6.892052 13.397497 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752881 9.169313 12.548696 30 6 0 1.101190 8.693360 11.295440 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385821 7.880653 0.499119 33 1 0 4.813281 5.058841 3.509639 34 1 0 1.163271 6.319344 3.177515 35 1 0 -0.289945 10.011572 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619589 4.619119 9.951753 38 1 0 1.218507 5.359174 11.999980 39 1 0 0.598015 6.196834 14.217718 40 1 0 0.621694 10.233144 12.713728 41 1 0 1.244608 9.382794 10.471201 42 1 0 4.654369 8.595586 4.973358 43 1 0 4.976525 6.932572 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624126 11.591814 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408555 6.604443 4.429059 4.369623 24 C 2.562535 8.546224 6.069024 4.898914 4.877800 25 C 3.992492 9.772820 7.075508 6.358728 6.313711 26 C 4.677401 10.844721 8.429405 7.301157 7.222653 27 C 6.056671 12.022072 9.446071 8.642535 8.556405 28 C 6.763770 12.233643 9.302720 9.136623 9.067803 29 C 6.318064 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542910 10.547898 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620212 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877417 8.813485 7.142576 7.049898 39 H 6.740794 12.875181 10.471427 9.423186 9.320726 40 H 7.154149 11.660849 8.233946 9.044429 9.016611 41 H 4.968123 9.379280 5.957600 6.602645 6.610189 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923915 17 C 5.218655 4.490831 4.566162 6.621069 13.709901 18 C 5.917936 4.712110 5.055644 6.865628 13.692074 19 C 5.901179 4.252338 4.626228 6.160210 12.928506 20 C 5.221902 3.514924 3.597800 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269252 10.485805 9.432599 3.716300 4.831590 27 C 12.589941 11.710406 10.701859 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223671 3.700136 5.788184 13.147779 35 H 6.750836 5.610067 6.065015 7.792654 14.367202 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153800 8.852146 7.634796 3.342288 7.711080 38 H 11.109317 10.540513 9.402651 4.075719 5.629974 39 H 13.381479 12.611298 11.554985 5.821336 3.491206 40 H 12.672845 11.249695 10.561469 4.855652 3.492996 41 H 10.215227 8.837849 8.121266 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152508 5.610281 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484787 9.975302 8.100341 7.294058 8.253668 27 C 12.753103 11.299518 9.337659 8.555293 9.451391 28 C 13.025696 11.746391 9.601147 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451699 9.805100 8.141240 7.339040 8.390518 39 H 13.615656 12.079059 10.215541 9.441066 10.381695 40 H 12.469091 11.495890 9.143141 8.436064 8.970732 41 H 10.032699 9.047168 6.716810 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635036 8.235275 7.801056 6.666196 24 C 6.553109 7.636261 8.005422 7.403247 6.311126 25 C 7.860053 8.854170 9.104446 8.441196 7.427833 26 C 8.978156 10.009001 10.353534 9.760301 8.737638 27 C 10.205357 11.173326 11.427577 10.790022 9.824482 28 C 10.446536 11.313105 11.397079 10.665144 9.782317 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806783 12.625482 12.648681 11.896905 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019568 10.118988 10.601393 10.097354 9.031144 39 H 11.084425 12.076792 12.391896 11.797286 10.820092 40 H 9.928045 10.632420 10.461313 9.592841 8.845141 41 H 7.522090 8.312475 8.234568 7.375504 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597476 7.208646 8.652890 34 H 3.878789 4.603140 6.249858 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973707 11.643844 33 H 9.498650 10.850587 11.413428 10.727879 9.359917 34 H 8.962725 10.244831 10.626508 9.803559 8.458162 35 H 11.200818 12.229432 12.146157 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557067 8.540288 7.252818 43 H 7.687946 8.939153 9.300267 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238456 3.875789 0.000000 35 H 13.354649 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203740 6.999235 10.108706 38 H 4.578058 12.489762 9.224884 8.874731 11.476833 39 H 2.673830 14.627313 11.564016 11.055342 13.195003 40 H 2.675628 13.320203 11.360373 10.322330 11.135895 41 H 4.595037 10.901766 8.938420 7.911333 9.007752 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464805 10.376233 8.880169 43 H 3.312646 6.016614 7.648393 9.759174 9.028155 41 42 43 41 H 0.000000 42 H 6.517089 0.000000 43 H 6.661535 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989227102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2543 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000359 -0.000000040 -0.000000105 2 9 -0.000001374 0.000000839 0.000000607 3 9 0.000000111 -0.000000130 -0.000000108 4 8 -0.000000875 -0.000000063 -0.000000197 5 1 -0.000000929 0.000000177 0.000000029 6 7 -0.000001665 -0.000000583 -0.000000766 7 7 -0.000000929 -0.000000498 -0.000000669 8 7 -0.000000930 -0.000000545 -0.000000656 9 7 0.000000484 0.000000002 0.000000078 10 7 0.000002594 0.000000220 0.000000621 11 6 -0.000001376 -0.000000519 -0.000000734 12 6 -0.000001374 -0.000000546 -0.000000741 13 6 -0.000000526 -0.000000474 -0.000000530 14 6 -0.000000501 -0.000000126 -0.000000185 15 6 -0.000000557 0.000000172 0.000000055 16 6 -0.000000952 0.000000385 0.000000227 17 6 -0.000000995 0.000000601 0.000000440 18 6 -0.000000645 0.000000620 0.000000499 19 6 -0.000000251 0.000000347 0.000000338 20 6 -0.000000214 0.000000167 0.000000116 21 6 -0.000000042 -0.000000075 -0.000000085 22 6 0.000000052 -0.000000027 -0.000000035 23 6 0.000000068 0.000000010 0.000000029 24 6 0.000000500 0.000000025 0.000000110 25 6 0.000000950 0.000000058 0.000000205 26 6 0.000000990 0.000000072 0.000000219 27 6 0.000001413 0.000000129 0.000000327 28 6 0.000001801 0.000000157 0.000000420 29 6 0.000001759 0.000000122 0.000000424 30 6 0.000001336 0.000000100 0.000000313 31 6 0.000002253 0.000000164 0.000000475 32 1 -0.000001489 -0.000000559 -0.000000780 33 1 -0.000001461 -0.000000521 -0.000000750 34 1 -0.000001228 0.000000391 0.000000195 35 1 -0.000000689 0.000000818 0.000000688 36 1 0.000000256 -0.000000086 -0.000000043 37 1 -0.000000002 0.000000015 0.000000021 38 1 0.000000689 0.000000039 0.000000146 39 1 0.000001440 0.000000111 0.000000327 40 1 0.000002074 0.000000156 0.000000472 41 1 0.000001313 0.000000095 0.000000288 42 1 -0.000000220 -0.000000547 -0.000000571 43 1 -0.000000501 -0.000000650 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 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 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.50D-11 DEPred=-1.01D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.01374763D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 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A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 -0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 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-3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08472 0.00000 0.00000 0.00005 0.00005 -3.08468 D80 0.05718 0.00000 0.00000 0.00004 0.00004 0.05723 D81 0.06738 0.00000 0.00000 0.00005 0.00005 0.06743 D82 -3.07389 0.00000 0.00000 0.00005 0.00005 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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 0.000029 0.000004 NO Predicted change in Energy=-3.303215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190589 5.354110 7.722194 2 9 0 -0.344615 7.429146 1.436341 3 9 0 2.935302 10.161329 4.811834 4 8 0 2.705951 5.928595 5.037246 5 1 0 1.759605 5.737556 4.981064 6 7 0 5.192520 6.072610 1.650346 7 7 0 4.919221 8.139575 2.530218 8 7 0 4.746489 7.191458 3.479078 9 7 0 1.871245 7.726630 8.747200 10 7 0 -0.085111 9.145817 15.957061 11 6 0 5.184456 7.418013 1.456087 12 6 0 4.908880 5.969432 2.936399 13 6 0 4.399279 7.547552 4.832459 14 6 0 2.894550 7.320998 5.129489 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188529 7.401949 3.214823 17 6 0 0.434576 8.117096 2.295675 18 6 0 0.418776 9.513246 2.279179 19 6 0 1.253101 10.205499 3.141724 20 6 0 2.035545 9.495658 4.013514 21 6 0 2.541442 7.843364 6.467345 22 6 0 2.191615 7.121822 7.591968 23 6 0 1.765916 5.502190 9.344341 24 6 0 1.638465 6.848873 9.729038 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087345 6.426586 12.139288 27 6 0 0.738434 6.892053 13.397511 28 6 0 0.569002 8.267550 13.606995 29 6 0 0.752834 9.169307 12.548688 30 6 0 1.101141 8.693356 11.295431 31 6 0 0.208387 8.751764 14.903181 32 1 0 5.385835 7.880633 0.499126 33 1 0 4.813269 5.058829 3.509649 34 1 0 1.163267 6.319356 3.177505 35 1 0 -0.289925 10.011593 1.617412 36 1 0 2.551162 8.921211 6.593090 37 1 0 1.619568 4.619121 9.951749 38 1 0 1.218600 5.359181 11.999998 39 1 0 0.598112 6.196837 14.217740 40 1 0 0.621610 10.233135 12.713714 41 1 0 1.244518 9.382788 10.471183 42 1 0 4.654369 8.595577 4.973361 43 1 0 4.976513 6.932563 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455814 4.580467 0.967069 0.000000 6 N 6.811400 5.704897 5.639828 4.204147 4.794877 7 N 6.493139 5.423028 3.637196 4.009013 4.664709 8 N 5.283229 5.490775 3.725154 2.861207 3.645719 9 N 2.604125 7.645075 4.748377 4.206355 4.260594 10 N 9.347133 14.624145 11.591818 11.721046 11.640092 11 C 7.244793 5.529117 4.883187 4.602830 5.194131 12 C 5.538191 5.655099 4.998426 3.044358 3.761961 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408565 6.604443 4.429058 4.369625 24 C 2.562535 8.546236 6.069024 4.898914 4.877803 25 C 3.992491 9.772834 7.075509 6.358727 6.313714 26 C 4.677400 10.844754 8.429403 7.301156 7.222664 27 C 6.056669 12.022106 9.446070 8.642535 8.556415 28 C 6.763769 12.233660 9.302722 9.136623 9.067806 29 C 6.318063 11.301186 8.099765 8.410627 8.370152 30 C 5.010538 10.044405 6.896095 7.027390 7.002968 31 C 8.187781 13.542928 10.547902 10.561477 10.485235 32 H 8.292504 5.824111 5.459499 5.620210 6.150617 33 H 4.971033 6.043242 5.590881 2.744236 3.456963 34 H 4.758286 2.556755 4.535625 2.447693 1.986689 35 H 8.069292 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179674 7.672415 5.200701 5.096883 38 H 4.386844 10.877465 8.813478 7.142575 7.049915 39 H 6.740793 12.875227 10.471424 9.423185 9.320740 40 H 7.154149 11.660835 8.233956 9.044429 9.016603 41 H 4.968123 9.379255 5.957609 6.602645 6.610177 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730114 3.886249 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025492 0.000000 10 N 15.555709 14.364399 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788253 14.302692 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510347 3.316505 2.958774 4.654583 12.075066 16 C 4.499631 3.864044 3.573964 5.583790 12.923926 17 C 5.218659 4.490829 4.566163 6.621076 13.709917 18 C 5.917942 4.712111 5.055646 6.865635 13.692091 19 C 5.901186 4.252342 4.626231 6.160215 12.928519 20 C 5.221907 3.514928 3.597803 5.056108 12.135398 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792552 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326120 8.353174 2.437233 5.387201 26 C 11.269235 10.485792 9.432582 3.716299 4.831590 27 C 12.589926 11.710394 10.701844 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168574 10.899031 10.105395 4.217046 3.509945 30 C 10.799785 9.576709 8.754407 2.832155 4.831430 31 C 14.410312 13.253564 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573021 13.986982 34 H 4.316014 4.223667 3.700133 5.788190 13.147790 35 H 6.750843 5.610068 6.065017 7.792662 14.367222 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153792 8.852142 7.634790 3.342288 7.711075 38 H 11.109290 10.540490 9.402624 4.075716 5.629975 39 H 13.381458 12.611280 11.554963 5.821335 3.491206 40 H 12.672856 11.249712 10.561483 4.855655 3.492996 41 H 10.215242 8.837870 8.121285 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975270 43 H 3.976754 3.231227 2.076993 4.543452 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365872 3.996328 3.598175 2.565737 1.398679 17 C 4.873908 5.004236 4.741152 3.836111 2.398280 18 C 5.270596 5.757741 5.121288 4.365739 2.801767 19 C 5.105585 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512336 3.559483 2.568578 3.622751 23 C 8.808027 7.152500 5.610276 4.727246 5.849976 24 C 9.018852 7.590058 5.664516 4.791295 5.769113 25 C 10.383944 9.015157 6.985191 6.162139 7.046386 26 C 11.484773 9.975283 8.100323 7.294055 8.253678 27 C 12.753091 11.299500 9.337643 8.555291 9.451402 28 C 13.025694 11.746383 9.601142 8.841507 9.606341 29 C 12.072783 10.950252 8.687166 7.940259 8.597438 30 C 10.729056 9.580817 7.345788 6.566469 7.266098 31 C 14.400156 13.154462 10.974204 10.236583 10.960858 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059829 6.716127 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671415 37 H 9.629044 7.864988 6.519941 5.672733 6.812822 38 H 11.451675 9.805070 8.141211 7.339035 8.390531 39 H 13.615638 12.079035 10.215518 9.441063 10.381708 40 H 12.469106 11.495900 9.143157 8.436069 8.970731 41 H 10.032717 9.047183 6.716831 5.958799 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681522 4.983467 4.277763 3.001215 22 C 4.499339 5.668199 6.089958 5.494956 4.297067 23 C 6.443094 7.635044 8.235282 7.801061 6.666198 24 C 6.553117 7.636271 8.005431 7.403253 6.311130 25 C 7.860062 8.854182 9.104457 8.441204 7.427838 26 C 8.978176 10.009028 10.353560 9.760318 8.737647 27 C 10.205377 11.173353 11.427604 10.790040 9.824492 28 C 10.446546 11.313120 11.397094 10.665155 9.782325 29 C 9.509702 10.311776 10.280696 9.477074 8.637190 30 C 8.183617 9.042787 9.079132 8.294130 7.385330 31 C 11.806795 12.625497 12.648697 11.896918 11.066920 32 H 5.022103 5.272425 5.523195 5.428426 5.116999 33 H 4.326185 5.477196 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301787 8.500324 9.179471 8.815801 7.695211 38 H 9.019596 10.119026 10.601429 10.097376 9.031155 39 H 11.084452 12.076828 12.391931 11.797309 10.820104 40 H 9.928038 10.632410 10.461304 9.592837 8.845142 41 H 7.522076 8.312456 8.234549 7.375493 6.506915 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265553 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.361000 33 H 4.654331 5.272033 6.597466 7.208637 8.652880 34 H 3.878790 4.603144 6.249865 6.590052 7.960248 35 H 6.019942 7.085488 9.179686 8.917397 9.955679 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885127 6.084215 5.896026 7.091708 43 H 2.764669 3.472117 5.189031 5.367192 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745688 13.970248 12.973716 11.643853 33 H 9.498628 10.850566 11.413417 10.727879 9.359919 34 H 8.962746 10.244851 10.626518 9.803558 8.458159 35 H 11.200849 12.229464 12.146174 11.013155 9.865944 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887130 4.220887 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293292 9.444725 9.557064 8.540300 7.252831 43 H 7.687917 8.939127 9.300257 8.493920 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013321 5.238452 3.875791 0.000000 35 H 13.354668 6.164885 7.358874 4.263599 0.000000 36 H 8.635677 6.801072 5.435323 4.512441 5.832502 37 H 6.602034 10.685238 7.203729 6.999242 10.108714 38 H 4.578058 12.489741 9.224851 8.874761 11.476876 39 H 2.673830 14.627297 11.563988 11.055370 13.195046 40 H 2.675627 13.320219 11.360380 10.322322 11.135883 41 H 4.595037 10.901784 8.938432 7.911318 9.007729 42 H 10.880831 4.589659 3.830965 4.538069 6.141135 43 H 10.675084 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057377 8.464774 10.376209 8.880191 43 H 3.312644 6.016606 7.648348 9.759137 9.028172 41 42 43 41 H 0.000000 42 H 6.517118 0.000000 43 H 6.661561 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987446516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000043 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000352 -0.000000033 -0.000000096 2 9 -0.000001389 0.000000835 0.000000608 3 9 0.000000147 -0.000000077 -0.000000062 4 8 -0.000000886 -0.000000021 -0.000000167 5 1 -0.000000929 0.000000165 0.000000036 6 7 -0.000001711 -0.000000515 -0.000000821 7 7 -0.000000900 -0.000000532 -0.000000607 8 7 -0.000001016 -0.000000448 -0.000000616 9 7 0.000000465 0.000000014 0.000000128 10 7 0.000002600 0.000000212 0.000000604 11 6 -0.000001363 -0.000000618 -0.000000763 12 6 -0.000001298 -0.000000531 -0.000000741 13 6 -0.000000457 -0.000000487 -0.000000586 14 6 -0.000000511 -0.000000192 -0.000000197 15 6 -0.000000595 0.000000202 -0.000000009 16 6 -0.000000944 0.000000355 0.000000255 17 6 -0.000000974 0.000000609 0.000000460 18 6 -0.000000677 0.000000625 0.000000491 19 6 -0.000000274 0.000000408 0.000000292 20 6 -0.000000226 0.000000065 0.000000109 21 6 -0.000000044 -0.000000042 -0.000000029 22 6 0.000000049 -0.000000083 -0.000000066 23 6 0.000000061 -0.000000003 0.000000032 24 6 0.000000535 0.000000037 0.000000018 25 6 0.000000945 0.000000046 0.000000218 26 6 0.000000972 0.000000069 0.000000243 27 6 0.000001407 0.000000065 0.000000299 28 6 0.000001798 0.000000149 0.000000447 29 6 0.000001790 0.000000140 0.000000375 30 6 0.000001351 0.000000130 0.000000308 31 6 0.000002237 0.000000187 0.000000526 32 1 -0.000001498 -0.000000556 -0.000000760 33 1 -0.000001459 -0.000000545 -0.000000750 34 1 -0.000001217 0.000000405 0.000000186 35 1 -0.000000664 0.000000820 0.000000693 36 1 0.000000257 -0.000000093 -0.000000046 37 1 0.000000000 0.000000032 0.000000012 38 1 0.000000677 0.000000045 0.000000148 39 1 0.000001429 0.000000112 0.000000325 40 1 0.000002084 0.000000172 0.000000480 41 1 0.000001324 0.000000087 0.000000302 42 1 -0.000000242 -0.000000557 -0.000000562 43 1 -0.000000500 -0.000000653 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000017 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -3.96D-11 DEPred=-3.30D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.16652312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00006 -0.00006 -3.08474 D80 0.05723 -0.00000 0.00000 -0.00006 -0.00006 0.05717 D81 0.06743 -0.00000 0.00000 -0.00006 -0.00006 0.06737 D82 -3.07385 -0.00000 0.00000 -0.00006 -0.00006 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.988486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190614 5.354107 7.722201 2 9 0 -0.344625 7.429116 1.436359 3 9 0 2.935291 10.161327 4.811831 4 8 0 2.705970 5.928591 5.037250 5 1 0 1.759625 5.737545 4.981073 6 7 0 5.192517 6.072635 1.650332 7 7 0 4.919212 8.139595 2.530213 8 7 0 4.746491 7.191473 3.479070 9 7 0 1.871252 7.726627 8.747201 10 7 0 -0.085127 9.145827 15.957053 11 6 0 5.184445 7.418039 1.456078 12 6 0 4.908885 5.969450 2.936386 13 6 0 4.399285 7.547560 4.832454 14 6 0 2.894559 7.320995 5.129491 15 6 0 2.003235 8.103128 4.109752 16 6 0 1.188528 7.401932 3.214833 17 6 0 0.434567 8.117072 2.295687 18 6 0 0.418759 9.513222 2.279188 19 6 0 1.253083 10.205482 3.141727 20 6 0 2.035535 9.495648 4.013516 21 6 0 2.541451 7.843361 6.467348 22 6 0 2.191629 7.121819 7.591972 23 6 0 1.765935 5.502187 9.344347 24 6 0 1.638473 6.848871 9.729041 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087277 6.426582 12.139274 27 6 0 0.738362 6.892052 13.397494 28 6 0 0.568995 8.267556 13.606991 29 6 0 0.752896 9.169315 12.548699 30 6 0 1.101207 8.693362 11.295444 31 6 0 0.208375 8.751772 14.903175 32 1 0 5.385817 7.880664 0.499118 33 1 0 4.813282 5.058845 3.509633 34 1 0 1.163273 6.319339 3.177518 35 1 0 -0.289948 10.011564 1.617422 36 1 0 2.551166 8.921208 6.593092 37 1 0 1.619595 4.619118 9.951756 38 1 0 1.218476 5.359172 11.999974 39 1 0 0.597984 6.196833 14.217711 40 1 0 0.621723 10.233148 12.713733 41 1 0 1.244637 9.382796 10.471207 42 1 0 4.654368 8.595587 4.973359 43 1 0 4.976527 6.932573 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455814 4.580467 0.967069 0.000000 6 N 6.811410 5.704890 5.639818 4.204151 4.794880 7 N 6.493145 5.423032 3.637186 4.009017 4.664713 8 N 5.283236 5.490774 3.725148 2.861210 3.645722 9 N 2.604125 7.645066 4.748377 4.206355 4.260590 10 N 9.347135 14.624123 11.591813 11.721046 11.640088 11 C 7.244800 5.529116 4.883176 4.602835 5.194135 12 C 5.538201 5.655092 4.998420 3.044362 3.761962 13 C 4.247365 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493179 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858214 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664726 4.185789 2.866172 2.986575 23 C 1.683341 8.408554 6.604443 4.429059 4.369621 24 C 2.562535 8.546223 6.069024 4.898914 4.877799 25 C 3.992492 9.772818 7.075508 6.358728 6.313709 26 C 4.677402 10.844713 8.429406 7.301157 7.222649 27 C 6.056671 12.022065 9.446071 8.642535 8.556402 28 C 6.763771 12.233641 9.302719 9.136623 9.067802 29 C 6.318064 11.301192 8.099756 8.410627 8.370156 30 C 5.010538 10.044416 6.896087 7.027390 7.002974 31 C 8.187783 13.542908 10.547897 10.561477 10.485230 32 H 8.292511 5.824111 5.459487 5.620215 6.150621 33 H 4.971046 6.043232 5.590877 2.744238 3.456963 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096879 38 H 4.386847 10.877404 8.813487 7.142576 7.049893 39 H 6.740795 12.875170 10.471428 9.423185 9.320722 40 H 7.154150 11.660857 8.233943 9.044429 9.016613 41 H 4.968123 9.379291 5.957597 6.602644 6.610193 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882247 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936248 6.025495 0.000000 10 N 15.555716 14.364398 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788259 14.302702 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654579 12.075057 16 C 4.499625 3.864047 3.573963 5.583783 12.923913 17 C 5.218649 4.490830 4.566160 6.621068 13.709899 18 C 5.917928 4.712107 5.055640 6.865629 13.692073 19 C 5.901172 4.252334 4.626224 6.160211 12.928505 20 C 5.221896 3.514921 3.597797 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441845 7.958108 6.792560 2.305603 7.773701 24 C 8.859984 8.015755 6.988511 1.337404 6.858202 25 C 10.282707 9.326122 8.353180 2.437233 5.387201 26 C 11.269258 10.485808 9.432604 3.716300 4.831590 27 C 12.589947 11.710408 10.701863 4.858516 3.508415 28 C 13.006012 11.901083 11.008370 5.060241 2.592687 29 C 12.168569 10.899017 10.105386 4.217043 3.509945 30 C 10.799778 9.576695 8.754397 2.832152 4.831430 31 C 14.410319 13.253563 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573030 13.986998 34 H 4.316013 4.223673 3.700135 5.788183 13.147778 35 H 6.750827 5.610063 6.065011 7.792655 14.367201 36 H 6.286651 4.767131 4.184324 2.555288 9.730584 37 H 9.153804 8.852148 7.634798 3.342289 7.711081 38 H 11.109326 10.540520 9.402660 4.075720 5.629974 39 H 13.381487 12.611302 11.554992 5.821337 3.491205 40 H 12.672841 11.249687 10.561463 4.855651 3.492996 41 H 10.215222 8.837841 8.121260 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543462 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365871 3.996323 3.598176 2.565738 1.398679 17 C 4.873903 5.004228 4.741152 3.836111 2.398280 18 C 5.270585 5.757731 5.121287 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433042 20 C 4.557696 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833292 5.512342 3.559486 2.568578 3.622749 23 C 8.808035 7.152512 5.610282 4.727246 5.849973 24 C 9.018857 7.590068 5.664522 4.791295 5.769109 25 C 10.383948 9.015168 6.985198 6.162139 7.046380 26 C 11.484791 9.975309 8.100346 7.294058 8.253666 27 C 12.753107 11.299524 9.337664 8.555293 9.451389 28 C 13.025696 11.746394 9.601147 8.841506 9.606333 29 C 12.072772 10.950248 8.687156 7.940255 8.597437 30 C 10.729044 9.580812 7.345776 6.566465 7.266099 31 C 14.400157 13.154473 10.974210 10.236581 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510024 3.769638 3.836550 2.794793 2.180940 35 H 6.059817 6.716116 6.196503 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629052 7.865001 6.519946 5.672733 6.812819 38 H 11.451707 9.805111 8.141249 7.339042 8.390515 39 H 13.615662 12.079068 10.215548 9.441067 10.381692 40 H 12.469085 11.495886 9.143136 8.436062 8.970733 41 H 10.032692 9.047164 6.716803 5.958791 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499335 5.668194 6.089955 5.494954 4.297066 23 C 6.443087 7.635035 8.235275 7.801057 6.666196 24 C 6.553108 7.636261 8.005422 7.403247 6.311126 25 C 7.860052 8.854169 9.104445 8.441196 7.427833 26 C 8.978151 10.008995 10.353529 9.760298 8.737636 27 C 10.205352 11.173320 11.427572 10.790019 9.824480 28 C 10.446534 11.313104 11.397078 10.665144 9.782316 29 C 9.509704 10.311780 10.280699 9.477074 8.637187 30 C 8.183623 9.042795 9.079139 8.294134 7.385330 31 C 11.806782 12.625480 12.648680 11.896904 11.066911 32 H 5.022104 5.272421 5.523184 5.428411 5.116988 33 H 4.326178 5.477186 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848444 3.904650 2.692595 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019561 10.118978 10.601385 10.097349 9.031142 39 H 11.084419 12.076783 12.391889 11.797281 10.820089 40 H 9.928049 10.632427 10.461321 9.592845 8.845143 41 H 7.522096 8.312485 8.234578 7.375511 6.506921 42 H 4.065621 5.020520 5.103038 4.185137 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361002 33 H 4.654334 5.272041 6.597482 7.208650 8.652895 34 H 3.878788 4.603139 6.249857 6.590044 7.960238 35 H 6.019942 7.085485 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694859 3.885127 6.084218 5.896029 7.091711 43 H 2.764672 3.472124 5.189042 5.367205 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493399 13.745701 13.970247 12.973703 11.643840 33 H 9.498659 10.850596 11.413433 10.727880 9.359918 34 H 8.962720 10.244826 10.626506 9.803561 8.458165 35 H 11.200813 12.229426 12.146157 11.013161 9.865955 36 H 6.255099 7.328276 7.317859 6.226121 4.926095 37 H 2.887131 4.220890 5.270257 5.310328 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293314 9.444744 9.557065 8.540283 7.252812 43 H 7.687955 8.939161 9.300270 8.493912 7.168933 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013309 5.238457 3.875786 0.000000 35 H 13.354648 6.164872 7.358862 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512440 5.832503 37 H 6.602040 10.685245 7.203745 6.999234 10.108706 38 H 4.578058 12.489769 9.224897 8.874723 11.476824 39 H 2.673830 14.627318 11.564026 11.055335 13.194995 40 H 2.675628 13.320195 11.360372 10.322334 11.135904 41 H 4.595037 10.901758 8.938417 7.911340 9.007764 42 H 10.880832 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328984 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118235 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057378 8.464813 10.376239 8.880160 43 H 3.312647 6.016616 7.648407 9.759185 9.028149 41 42 43 41 H 0.000000 42 H 6.517078 0.000000 43 H 6.661526 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990117192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2031 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000376 -0.000000042 -0.000000076 2 9 -0.000001357 0.000000841 0.000000604 3 9 0.000000121 -0.000000151 -0.000000122 4 8 -0.000000847 -0.000000120 -0.000000234 5 1 -0.000000947 0.000000188 0.000000016 6 7 -0.000001591 -0.000000594 -0.000000782 7 7 -0.000000974 -0.000000519 -0.000000701 8 7 -0.000000827 -0.000000589 -0.000000677 9 7 0.000000506 -0.000000011 0.000000011 10 7 0.000002595 0.000000216 0.000000604 11 6 -0.000001389 -0.000000468 -0.000000719 12 6 -0.000001484 -0.000000529 -0.000000715 13 6 -0.000000590 -0.000000472 -0.000000508 14 6 -0.000000488 -0.000000011 -0.000000186 15 6 -0.000000502 0.000000061 0.000000147 16 6 -0.000000954 0.000000426 0.000000200 17 6 -0.000001014 0.000000624 0.000000422 18 6 -0.000000607 0.000000593 0.000000511 19 6 -0.000000269 0.000000334 0.000000345 20 6 -0.000000239 0.000000239 0.000000105 21 6 -0.000000043 -0.000000123 -0.000000152 22 6 0.000000051 0.000000025 0.000000037 23 6 0.000000092 0.000000017 -0.000000009 24 6 0.000000455 -0.000000001 0.000000202 25 6 0.000000957 0.000000086 0.000000192 26 6 0.000001000 0.000000068 0.000000185 27 6 0.000001412 0.000000148 0.000000343 28 6 0.000001812 0.000000124 0.000000372 29 6 0.000001751 0.000000139 0.000000430 30 6 0.000001345 0.000000054 0.000000285 31 6 0.000002238 0.000000190 0.000000551 32 1 -0.000001482 -0.000000565 -0.000000792 33 1 -0.000001467 -0.000000525 -0.000000731 34 1 -0.000001243 0.000000381 0.000000207 35 1 -0.000000709 0.000000812 0.000000694 36 1 0.000000254 -0.000000070 -0.000000039 37 1 -0.000000003 0.000000006 0.000000026 38 1 0.000000692 0.000000037 0.000000142 39 1 0.000001440 0.000000109 0.000000335 40 1 0.000002070 0.000000157 0.000000477 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000191 -0.000000536 -0.000000577 43 1 -0.000000505 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000021 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.18D-11 DEPred=-5.99D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.41010117D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00001 -0.00001 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00001 -0.00001 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08528 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12267 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08474 0.00000 0.00000 0.00007 0.00007 -3.08467 D80 0.05717 0.00000 0.00000 0.00007 0.00007 0.05724 D81 0.06737 0.00000 0.00000 0.00007 0.00007 0.06744 D82 -3.07391 0.00000 0.00000 0.00007 0.00007 -3.07384 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.614794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190587 5.354110 7.722193 2 9 0 -0.344614 7.429150 1.436340 3 9 0 2.935304 10.161330 4.811834 4 8 0 2.705949 5.928595 5.037245 5 1 0 1.759603 5.737557 4.981062 6 7 0 5.192521 6.072607 1.650348 7 7 0 4.919222 8.139572 2.530218 8 7 0 4.746490 7.191456 3.479079 9 7 0 1.871244 7.726630 8.747199 10 7 0 -0.085109 9.145816 15.957062 11 6 0 5.184457 7.418010 1.456088 12 6 0 4.908879 5.969430 2.936401 13 6 0 4.399279 7.547551 4.832459 14 6 0 2.894549 7.320998 5.129489 15 6 0 2.003236 8.103139 4.109747 16 6 0 1.188529 7.401952 3.214822 17 6 0 0.434577 8.117099 2.295674 18 6 0 0.418778 9.513249 2.279179 19 6 0 1.253103 10.205501 3.141724 20 6 0 2.035546 9.495660 4.013515 21 6 0 2.541441 7.843364 6.467345 22 6 0 2.191613 7.121822 7.591968 23 6 0 1.765914 5.502190 9.344340 24 6 0 1.638464 6.848874 9.729038 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087353 6.426586 12.139289 27 6 0 0.738443 6.892053 13.397512 28 6 0 0.569003 8.267550 13.606996 29 6 0 0.752827 9.169306 12.548687 30 6 0 1.101133 8.693356 11.295429 31 6 0 0.208388 8.751763 14.903182 32 1 0 5.385837 7.880629 0.499127 33 1 0 4.813268 5.058827 3.509652 34 1 0 1.163267 6.319358 3.177504 35 1 0 -0.289923 10.011597 1.617412 36 1 0 2.551161 8.921211 6.593090 37 1 0 1.619565 4.619122 9.951748 38 1 0 1.218615 5.359182 12.000001 39 1 0 0.598126 6.196837 14.217743 40 1 0 0.621597 10.233133 12.713711 41 1 0 1.244504 9.382787 10.471180 42 1 0 4.654369 8.595576 4.973361 43 1 0 4.976512 6.932562 5.526995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088370 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455814 4.580467 0.967069 0.000000 6 N 6.811398 5.704899 5.639830 4.204147 4.794876 7 N 6.493139 5.423028 3.637197 4.009012 4.664708 8 N 5.283228 5.490775 3.725155 2.861207 3.645719 9 N 2.604125 7.645076 4.748377 4.206355 4.260594 10 N 9.347133 14.624146 11.591819 11.721046 11.640093 11 C 7.244792 5.529118 4.883188 4.602830 5.194130 12 C 5.538189 5.655100 4.998428 3.044358 3.761960 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832580 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408566 6.604443 4.429058 4.369626 24 C 2.562535 8.546237 6.069024 4.898914 4.877804 25 C 3.992491 9.772835 7.075509 6.358727 6.313714 26 C 4.677400 10.844759 8.429403 7.301156 7.222665 27 C 6.056669 12.022110 9.446070 8.642535 8.556416 28 C 6.763769 12.233662 9.302723 9.136623 9.067807 29 C 6.318063 11.301185 8.099766 8.410627 8.370152 30 C 5.010538 10.044404 6.896095 7.027390 7.002968 31 C 8.187781 13.542930 10.547902 10.561477 10.485235 32 H 8.292503 5.824111 5.459501 5.620209 6.150616 33 H 4.971031 6.043244 5.590882 2.744236 3.456963 34 H 4.758287 2.556755 4.535625 2.447693 1.986689 35 H 8.069292 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416028 9.179675 7.672415 5.200701 5.096884 38 H 4.386844 10.877472 8.813477 7.142574 7.049917 39 H 6.740793 12.875233 10.471424 9.423185 9.320742 40 H 7.154149 11.660831 8.233957 9.044429 9.016602 41 H 4.968123 9.379250 5.957611 6.602645 6.610176 42 H 4.912576 6.233851 2.330850 3.303515 4.067924 43 H 3.882240 6.730115 3.886249 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025491 0.000000 10 N 15.555708 14.364400 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788252 14.302691 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510348 3.316505 2.958774 4.654583 12.075067 16 C 4.499632 3.864044 3.573965 5.583790 12.923928 17 C 5.218661 4.490830 4.566164 6.621077 13.709918 18 C 5.917945 4.712112 5.055647 6.865635 13.692092 19 C 5.901189 4.252344 4.626233 6.160215 12.928520 20 C 5.221910 3.514929 3.597804 5.056108 12.135398 21 C 5.776440 4.608964 3.770538 2.379186 9.932265 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441832 7.958102 6.792551 2.305603 7.773698 24 C 8.859974 8.015752 6.988503 1.337404 6.858202 25 C 10.282697 9.326119 8.353173 2.437233 5.387201 26 C 11.269232 10.485790 9.432580 3.716299 4.831590 27 C 12.589924 11.710393 10.701842 4.858515 3.508415 28 C 13.006003 11.901083 11.008364 5.060242 2.592687 29 C 12.168575 10.899032 10.105396 4.217046 3.509945 30 C 10.799786 9.576711 8.754408 2.832155 4.831430 31 C 14.410311 13.253564 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573019 13.986980 34 H 4.316014 4.223666 3.700133 5.788191 13.147791 35 H 6.750846 5.610070 6.065019 7.792662 14.367223 36 H 6.286655 4.767137 4.184326 2.555288 9.730588 37 H 9.153790 8.852142 7.634790 3.342288 7.711075 38 H 11.109285 10.540486 9.402619 4.075715 5.629975 39 H 13.381454 12.611277 11.554960 5.821335 3.491206 40 H 12.672858 11.249715 10.561485 4.855655 3.492996 41 H 10.215244 8.837873 8.121288 2.471390 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975271 43 H 3.976754 3.231227 2.076993 4.543451 11.802745 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198985 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873909 5.004237 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121288 4.365739 2.801767 19 C 5.105588 5.599211 4.452157 3.868580 2.433043 20 C 4.557708 4.674454 3.170652 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833290 5.512336 3.559483 2.568578 3.622751 23 C 8.808026 7.152498 5.610275 4.727246 5.849976 24 C 9.018852 7.590057 5.664516 4.791295 5.769114 25 C 10.383943 9.015156 6.985191 6.162139 7.046387 26 C 11.484771 9.975280 8.100320 7.294055 8.253679 27 C 12.753089 11.299497 9.337641 8.555291 9.451403 28 C 13.025694 11.746382 9.601141 8.841507 9.606341 29 C 12.072785 10.950252 8.687167 7.940259 8.597438 30 C 10.729057 9.580817 7.345789 6.566470 7.266098 31 C 14.400156 13.154461 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510020 3.769641 3.836549 2.794793 2.180940 35 H 6.059832 6.716130 6.196504 5.451135 3.887484 36 H 5.965120 5.257683 2.898673 2.195615 2.671415 37 H 9.629043 7.864987 6.519941 5.672733 6.812823 38 H 11.451671 9.805065 8.141206 7.339034 8.390532 39 H 13.615635 12.079031 10.215515 9.441062 10.381710 40 H 12.469109 11.495901 9.143159 8.436069 8.970730 41 H 10.032720 9.047185 6.716835 5.958799 6.533070 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499340 5.668199 6.089958 5.494956 4.297067 23 C 6.443094 7.635044 8.235282 7.801061 6.666198 24 C 6.553118 7.636271 8.005431 7.403253 6.311130 25 C 7.860063 8.854182 9.104458 8.441205 7.427839 26 C 8.978179 10.009032 10.353562 9.760320 8.737648 27 C 10.205379 11.173356 11.427606 10.790042 9.824493 28 C 10.446547 11.313121 11.397095 10.665156 9.782325 29 C 9.509701 10.311775 10.280694 9.477073 8.637189 30 C 8.183616 9.042785 9.079130 8.294129 7.385330 31 C 11.806796 12.625499 12.648698 11.896918 11.066921 32 H 5.022104 5.272426 5.523198 5.428430 5.117001 33 H 4.326186 5.477198 6.377106 6.268844 5.258812 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301788 8.500324 9.179471 8.815801 7.695212 38 H 9.019600 10.119031 10.601433 10.097379 9.031157 39 H 11.084455 12.076833 12.391935 11.797312 10.820106 40 H 9.928036 10.632407 10.461301 9.592835 8.845142 41 H 7.522073 8.312452 8.234545 7.375490 6.506914 42 H 4.065618 5.020517 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730843 3.021042 2.508259 1.401755 27 C 7.223781 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265553 2.794515 29 C 6.476109 5.552600 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848787 10.014918 11.360999 33 H 4.654331 5.272032 6.597464 7.208635 8.652878 34 H 3.878790 4.603144 6.249866 6.590053 7.960249 35 H 6.019942 7.085488 9.179686 8.917397 9.955679 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748222 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958009 6.194955 5.919792 4.625527 3.406408 41 H 4.481358 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885128 6.084215 5.896026 7.091708 43 H 2.764668 3.472116 5.189030 5.367191 6.681805 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493382 13.745687 13.970248 12.973718 11.643855 33 H 9.498624 10.850562 11.413415 10.727878 9.359918 34 H 8.962749 10.244854 10.626519 9.803557 8.458158 35 H 11.200853 12.229467 12.146175 11.013154 9.865942 36 H 6.255095 7.328274 7.317862 6.226130 4.926103 37 H 2.887129 4.220887 5.270251 5.310321 4.321300 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293290 9.444723 9.557064 8.540302 7.252833 43 H 7.687913 8.939123 9.300255 8.493921 7.168946 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831805 4.165772 0.000000 34 H 12.013323 5.238451 3.875793 0.000000 35 H 13.354669 6.164888 7.358876 4.263599 0.000000 36 H 8.635677 6.801073 5.435322 4.512441 5.832502 37 H 6.602033 10.685237 7.203727 6.999243 10.108714 38 H 4.578059 12.489738 9.224846 8.874766 11.476881 39 H 2.673830 14.627295 11.563983 11.055373 13.195051 40 H 2.675627 13.320222 11.360381 10.322320 11.135879 41 H 4.595037 10.901787 8.938433 7.911316 9.007723 42 H 10.880831 4.589659 3.830964 4.538069 6.141135 43 H 10.675082 5.132820 2.758116 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550294 6.335733 4.961976 4.307476 0.000000 41 H 4.118250 4.806557 4.304342 4.960324 2.477912 42 H 2.674517 7.057377 8.464770 10.376206 8.880195 43 H 3.312644 6.016605 7.648341 9.759132 9.028175 41 42 43 41 H 0.000000 42 H 6.517123 0.000000 43 H 6.661565 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5986985259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000065 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3172 521. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000000034 -0.000000110 2 9 -0.000001394 0.000000834 0.000000608 3 9 0.000000152 -0.000000061 -0.000000044 4 8 -0.000000899 -0.000000002 -0.000000155 5 1 -0.000000920 0.000000161 0.000000041 6 7 -0.000001742 -0.000000506 -0.000000829 7 7 -0.000000885 -0.000000536 -0.000000579 8 7 -0.000001060 -0.000000417 -0.000000612 9 7 0.000000457 0.000000017 0.000000148 10 7 0.000002601 0.000000213 0.000000609 11 6 -0.000001353 -0.000000643 -0.000000776 12 6 -0.000001255 -0.000000533 -0.000000738 13 6 -0.000000429 -0.000000493 -0.000000603 14 6 -0.000000515 -0.000000228 -0.000000193 15 6 -0.000000614 0.000000237 -0.000000039 16 6 -0.000000943 0.000000341 0.000000262 17 6 -0.000000969 0.000000598 0.000000468 18 6 -0.000000694 0.000000635 0.000000489 19 6 -0.000000264 0.000000417 0.000000292 20 6 -0.000000225 0.000000031 0.000000097 21 6 -0.000000047 -0.000000027 -0.000000001 22 6 0.000000047 -0.000000098 -0.000000089 23 6 0.000000050 -0.000000007 0.000000044 24 6 0.000000560 0.000000051 -0.000000021 25 6 0.000000937 0.000000038 0.000000226 26 6 0.000000966 0.000000068 0.000000258 27 6 0.000001404 0.000000057 0.000000294 28 6 0.000001797 0.000000154 0.000000458 29 6 0.000001798 0.000000138 0.000000372 30 6 0.000001350 0.000000147 0.000000318 31 6 0.000002239 0.000000181 0.000000505 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000545 -0.000000756 34 1 -0.000001211 0.000000408 0.000000183 35 1 -0.000000656 0.000000822 0.000000690 36 1 0.000000259 -0.000000100 -0.000000048 37 1 0.000000001 0.000000035 0.000000010 38 1 0.000000673 0.000000046 0.000000149 39 1 0.000001427 0.000000114 0.000000322 40 1 0.000002086 0.000000171 0.000000481 41 1 0.000001328 0.000000085 0.000000303 42 1 -0.000000255 -0.000000564 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000025 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.77D-11 DEPred=-7.61D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.12160823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43676 0.56324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08528 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02600 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 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-0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.574200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354108 7.722197 2 9 0 -0.344620 7.429131 1.436351 3 9 0 2.935297 10.161328 4.811833 4 8 0 2.705961 5.928593 5.037248 5 1 0 1.759616 5.737550 4.981068 6 7 0 5.192519 6.072623 1.650339 7 7 0 4.919216 8.139585 2.530215 8 7 0 4.746490 7.191466 3.479074 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085119 9.145822 15.957057 11 6 0 5.184450 7.418026 1.456083 12 6 0 4.908882 5.969441 2.936392 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103132 4.109750 16 6 0 1.188528 7.401941 3.214828 17 6 0 0.434571 8.117084 2.295681 18 6 0 0.418767 9.513234 2.279184 19 6 0 1.253092 10.205491 3.141726 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191622 7.121820 7.591970 23 6 0 1.765926 5.502189 9.344344 24 6 0 1.638469 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087310 6.426584 12.139280 27 6 0 0.738397 6.892053 13.397502 28 6 0 0.568998 8.267553 13.606993 29 6 0 0.752866 9.169311 12.548694 30 6 0 1.101174 8.693359 11.295437 31 6 0 0.208381 8.751768 14.903178 32 1 0 5.385826 7.880648 0.499122 33 1 0 4.813276 5.058837 3.509641 34 1 0 1.163270 6.319348 3.177512 35 1 0 -0.289937 10.011579 1.617418 36 1 0 2.551164 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951752 38 1 0 1.218537 5.359177 11.999986 39 1 0 0.598046 6.196835 14.217725 40 1 0 0.621668 10.233141 12.713724 41 1 0 1.244579 9.382792 10.471195 42 1 0 4.654369 8.595583 4.973360 43 1 0 4.976521 6.932568 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639824 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283232 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645070 4.748377 4.206355 4.260592 10 N 9.347134 14.624133 11.591816 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835423 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664729 4.185789 2.866172 2.986577 23 C 1.683341 8.408559 6.604443 4.429059 4.369623 24 C 2.562535 8.546229 6.069024 4.898914 4.877801 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844733 8.429405 7.301157 7.222656 27 C 6.056670 12.022084 9.446071 8.642535 8.556408 28 C 6.763770 12.233650 9.302720 9.136623 9.067804 29 C 6.318063 11.301188 8.099760 8.410627 8.370154 30 C 5.010538 10.044410 6.896091 7.027390 7.002971 31 C 8.187782 13.542917 10.547899 10.561477 10.485233 32 H 8.292507 5.824111 5.459493 5.620212 6.150619 33 H 4.971040 6.043238 5.590879 2.744237 3.456963 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069290 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179669 7.672415 5.200701 5.096881 38 H 4.386845 10.877433 8.813483 7.142576 7.049904 39 H 6.740794 12.875197 10.471426 9.423185 9.320731 40 H 7.154149 11.660845 8.233949 9.044429 9.016608 41 H 4.968123 9.379273 5.957603 6.602645 6.610185 42 H 4.912577 6.233853 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936248 6.025493 0.000000 10 N 15.555713 14.364399 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302697 13 C 3.595904 2.433339 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654581 12.075061 16 C 4.499628 3.864045 3.573964 5.583786 12.923919 17 C 5.218655 4.490830 4.566162 6.621072 13.709907 18 C 5.917936 4.712109 5.055644 6.865631 13.692081 19 C 5.901180 4.252339 4.626228 6.160212 12.928511 20 C 5.221902 3.514924 3.597800 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839261 4.842326 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859979 8.015754 6.988508 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269247 10.485800 9.432594 3.716299 4.831590 27 C 12.589937 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901083 11.008368 5.060241 2.592687 29 C 12.168572 10.899024 10.105390 4.217045 3.509945 30 C 10.799782 9.576702 8.754402 2.832154 4.831430 31 C 14.410316 13.253563 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573025 13.986990 34 H 4.316014 4.223670 3.700135 5.788187 13.147784 35 H 6.750836 5.610066 6.065015 7.792658 14.367210 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153798 8.852145 7.634794 3.342288 7.711078 38 H 11.109308 10.540505 9.402642 4.075718 5.629975 39 H 13.381473 12.611292 11.554978 5.821336 3.491206 40 H 12.672848 11.249700 10.561473 4.855653 3.492996 41 H 10.215232 8.837855 8.121272 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565737 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152506 5.610279 4.727246 5.849974 24 C 9.018855 7.590063 5.664519 4.791295 5.769111 25 C 10.383946 9.015162 6.985195 6.162139 7.046383 26 C 11.484783 9.975297 8.100335 7.294057 8.253671 27 C 12.753099 11.299512 9.337654 8.555292 9.451395 28 C 13.025695 11.746388 9.601145 8.841507 9.606337 29 C 12.072778 10.950250 8.687161 7.940257 8.597437 30 C 10.729050 9.580814 7.345782 6.566467 7.266098 31 C 14.400157 13.154468 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510022 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672733 6.812821 38 H 11.451691 9.805091 8.141231 7.339038 8.390523 39 H 13.615650 12.079052 10.215533 9.441065 10.381700 40 H 12.469096 11.495893 9.143146 8.436065 8.970732 41 H 10.032704 9.047173 6.716817 5.958795 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443090 7.635039 8.235278 7.801058 6.666197 24 C 6.553112 7.636265 8.005426 7.403249 6.311128 25 C 7.860056 8.854175 9.104451 8.441200 7.427835 26 C 8.978163 10.009011 10.353543 9.760307 8.737642 27 C 10.205364 11.173336 11.427587 10.790029 9.824485 28 C 10.446540 11.313111 11.397085 10.665149 9.782320 29 C 9.509702 10.311777 10.280697 9.477074 8.637188 30 C 8.183620 9.042790 9.079135 8.294132 7.385330 31 C 11.806788 12.625488 12.648688 11.896910 11.066915 32 H 5.022104 5.272423 5.523190 5.428420 5.116994 33 H 4.326181 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301784 8.500319 9.179467 8.815799 7.695210 38 H 9.019578 10.119001 10.601406 10.097362 9.031148 39 H 11.084435 12.076804 12.391909 11.797294 10.820096 40 H 9.928043 10.632418 10.461312 9.592841 8.845142 41 H 7.522086 8.312470 8.234563 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272037 6.597474 7.208643 8.652888 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019942 7.085486 9.179681 8.917391 9.955671 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194953 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189037 5.367198 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970248 12.973710 11.643847 33 H 9.498643 10.850581 11.413425 10.727879 9.359918 34 H 8.962732 10.244838 10.626512 9.803559 8.458162 35 H 11.200830 12.229444 12.146164 11.013157 9.865949 36 H 6.255097 7.328275 7.317860 6.226125 4.926098 37 H 2.887130 4.220889 5.270254 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293304 9.444735 9.557065 8.540291 7.252821 43 H 7.687937 8.939145 9.300264 8.493916 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831815 4.165772 0.000000 34 H 12.013315 5.238454 3.875789 0.000000 35 H 13.354657 6.164879 7.358869 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602037 10.685241 7.203737 6.999238 10.108709 38 H 4.578058 12.489756 9.224875 8.874741 11.476849 39 H 2.673830 14.627308 11.564007 11.055352 13.195019 40 H 2.675628 13.320207 11.360376 10.322328 11.135893 41 H 4.595037 10.901771 8.938424 7.911329 9.007746 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057378 8.464794 10.376225 8.880175 43 H 3.312646 6.016611 7.648378 9.759162 9.028160 41 42 43 41 H 0.000000 42 H 6.517098 0.000000 43 H 6.661543 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988735682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000359 -0.000000039 -0.000000104 2 9 -0.000001376 0.000000838 0.000000605 3 9 0.000000115 -0.000000127 -0.000000104 4 8 -0.000000876 -0.000000064 -0.000000197 5 1 -0.000000929 0.000000177 0.000000028 6 7 -0.000001666 -0.000000577 -0.000000773 7 7 -0.000000929 -0.000000502 -0.000000665 8 7 -0.000000932 -0.000000538 -0.000000656 9 7 0.000000484 0.000000002 0.000000078 10 7 0.000002595 0.000000219 0.000000619 11 6 -0.000001375 -0.000000525 -0.000000737 12 6 -0.000001373 -0.000000546 -0.000000738 13 6 -0.000000525 -0.000000475 -0.000000531 14 6 -0.000000502 -0.000000122 -0.000000184 15 6 -0.000000556 0.000000169 0.000000056 16 6 -0.000000950 0.000000385 0.000000229 17 6 -0.000000995 0.000000601 0.000000440 18 6 -0.000000646 0.000000621 0.000000499 19 6 -0.000000251 0.000000352 0.000000339 20 6 -0.000000219 0.000000162 0.000000111 21 6 -0.000000043 -0.000000076 -0.000000085 22 6 0.000000052 -0.000000028 -0.000000034 23 6 0.000000068 0.000000009 0.000000027 24 6 0.000000501 0.000000025 0.000000110 25 6 0.000000949 0.000000059 0.000000206 26 6 0.000000989 0.000000071 0.000000217 27 6 0.000001412 0.000000122 0.000000326 28 6 0.000001802 0.000000154 0.000000418 29 6 0.000001763 0.000000126 0.000000419 30 6 0.000001339 0.000000098 0.000000310 31 6 0.000002251 0.000000168 0.000000486 32 1 -0.000001490 -0.000000559 -0.000000779 33 1 -0.000001462 -0.000000522 -0.000000749 34 1 -0.000001228 0.000000391 0.000000195 35 1 -0.000000689 0.000000819 0.000000688 36 1 0.000000256 -0.000000087 -0.000000043 37 1 -0.000000001 0.000000015 0.000000021 38 1 0.000000688 0.000000040 0.000000146 39 1 0.000001439 0.000000110 0.000000328 40 1 0.000002075 0.000000157 0.000000474 41 1 0.000001315 0.000000094 0.000000289 42 1 -0.000000220 -0.000000548 -0.000000571 43 1 -0.000000501 -0.000000650 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.68D-11 DEPred=-8.57D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.07016922D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 -0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 -0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06793 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08471 0.00000 0.00000 0.00003 0.00003 -3.08468 D80 0.05720 0.00000 0.00000 0.00003 0.00003 0.05723 D81 0.06740 0.00000 0.00000 0.00003 0.00003 0.06743 D82 -3.07388 0.00000 0.00000 0.00003 0.00003 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.705715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354110 7.722194 2 9 0 -0.344614 7.429147 1.436340 3 9 0 2.935302 10.161329 4.811834 4 8 0 2.705950 5.928595 5.037246 5 1 0 1.759604 5.737556 4.981064 6 7 0 5.192520 6.072611 1.650346 7 7 0 4.919221 8.139575 2.530219 8 7 0 4.746489 7.191458 3.479078 9 7 0 1.871244 7.726630 8.747200 10 7 0 -0.085109 9.145817 15.957062 11 6 0 5.184456 7.418014 1.456088 12 6 0 4.908879 5.969432 2.936399 13 6 0 4.399279 7.547551 4.832459 14 6 0 2.894549 7.320998 5.129489 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188529 7.401950 3.214822 17 6 0 0.434577 8.117096 2.295674 18 6 0 0.418778 9.513246 2.279178 19 6 0 1.253102 10.205499 3.141723 20 6 0 2.035545 9.495658 4.013514 21 6 0 2.541441 7.843364 6.467345 22 6 0 2.191614 7.121822 7.591968 23 6 0 1.765915 5.502190 9.344341 24 6 0 1.638464 6.848873 9.729039 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087347 6.426586 12.139289 27 6 0 0.738437 6.892053 13.397511 28 6 0 0.569002 8.267550 13.606996 29 6 0 0.752833 9.169307 12.548688 30 6 0 1.101139 8.693356 11.295431 31 6 0 0.208388 8.751764 14.903182 32 1 0 5.385835 7.880634 0.499127 33 1 0 4.813268 5.058829 3.509649 34 1 0 1.163268 6.319356 3.177504 35 1 0 -0.289923 10.011594 1.617410 36 1 0 2.551161 8.921211 6.593090 37 1 0 1.619567 4.619121 9.951749 38 1 0 1.218604 5.359182 11.999999 39 1 0 0.598116 6.196837 14.217741 40 1 0 0.621607 10.233134 12.713713 41 1 0 1.244515 9.382788 10.471183 42 1 0 4.654369 8.595577 4.973362 43 1 0 4.976513 6.932562 5.526995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088370 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811400 5.704896 5.639828 4.204148 4.794877 7 N 6.493139 5.423028 3.637196 4.009013 4.664709 8 N 5.283229 5.490774 3.725154 2.861208 3.645720 9 N 2.604125 7.645076 4.748377 4.206355 4.260594 10 N 9.347133 14.624147 11.591818 11.721046 11.640092 11 C 7.244793 5.529116 4.883186 4.602831 5.194131 12 C 5.538191 5.655098 4.998426 3.044359 3.761961 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329613 4.913576 2.858330 1.408142 1.953821 15 C 4.543350 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337570 1.348654 4.094335 4.179101 3.824817 18 C 7.075603 2.374155 3.628671 5.068315 4.832581 19 C 6.737624 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408566 6.604443 4.429058 4.369625 24 C 2.562535 8.546237 6.069024 4.898914 4.877803 25 C 3.992491 9.772835 7.075509 6.358727 6.313714 26 C 4.677400 10.844757 8.429403 7.301156 7.222664 27 C 6.056669 12.022109 9.446070 8.642535 8.556415 28 C 6.763769 12.233662 9.302722 9.136623 9.067806 29 C 6.318063 11.301187 8.099765 8.410627 8.370152 30 C 5.010538 10.044406 6.896095 7.027390 7.002968 31 C 8.187781 13.542930 10.547902 10.561477 10.485235 32 H 8.292504 5.824110 5.459499 5.620210 6.150617 33 H 4.971033 6.043241 5.590881 2.744236 3.456963 34 H 4.758287 2.556755 4.535625 2.447693 1.986690 35 H 8.069293 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099495 2.204162 3.376443 3.655250 37 H 2.416028 9.179676 7.672415 5.200701 5.096883 38 H 4.386844 10.877468 8.813478 7.142574 7.049915 39 H 6.740793 12.875230 10.471424 9.423185 9.320740 40 H 7.154149 11.660835 8.233956 9.044429 9.016603 41 H 4.968123 9.379255 5.957610 6.602645 6.610177 42 H 4.912575 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730114 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025491 0.000000 10 N 15.555709 14.364399 13.522719 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788253 14.302692 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510346 3.316505 2.958773 4.654583 12.075067 16 C 4.499630 3.864044 3.573964 5.583791 12.923928 17 C 5.218657 4.490829 4.566162 6.621077 13.709919 18 C 5.917940 4.712110 5.055645 6.865636 13.692093 19 C 5.901185 4.252341 4.626230 6.160216 12.928521 20 C 5.221907 3.514927 3.597802 5.056109 12.135399 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792551 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326119 8.353173 2.437233 5.387201 26 C 11.269235 10.485791 9.432581 3.716299 4.831590 27 C 12.589926 11.710393 10.701843 4.858515 3.508415 28 C 13.006004 11.901083 11.008364 5.060242 2.592687 29 C 12.168574 10.899030 10.105395 4.217046 3.509945 30 C 10.799785 9.576709 8.754407 2.832155 4.831430 31 C 14.410312 13.253563 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573021 13.986982 34 H 4.316013 4.223667 3.700133 5.788191 13.147791 35 H 6.750841 5.610067 6.065016 7.792664 14.367225 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153792 8.852142 7.634790 3.342288 7.711075 38 H 11.109289 10.540488 9.402622 4.075716 5.629975 39 H 13.381457 12.611279 11.554962 5.821335 3.491206 40 H 12.672856 11.249712 10.561483 4.855655 3.492996 41 H 10.215242 8.837870 8.121285 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975269 43 H 3.976754 3.231227 2.076993 4.543452 11.802746 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198983 3.791069 2.563593 1.563987 0.000000 16 C 4.365871 3.996327 3.598175 2.565737 1.398679 17 C 4.873907 5.004235 4.741152 3.836111 2.398280 18 C 5.270594 5.757740 5.121288 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432163 22 C 6.833290 5.512337 3.559483 2.568578 3.622752 23 C 8.808027 7.152500 5.610275 4.727246 5.849976 24 C 9.018852 7.590058 5.664516 4.791295 5.769114 25 C 10.383944 9.015157 6.985191 6.162139 7.046387 26 C 11.484773 9.975283 8.100322 7.294055 8.253679 27 C 12.753090 11.299499 9.337642 8.555291 9.451403 28 C 13.025693 11.746383 9.601141 8.841507 9.606341 29 C 12.072783 10.950252 8.687166 7.940259 8.597439 30 C 10.729056 9.580817 7.345788 6.566470 7.266098 31 C 14.400155 13.154462 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952581 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059827 6.716126 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671415 37 H 9.629044 7.864988 6.519941 5.672733 6.812823 38 H 11.451674 9.805069 8.141209 7.339034 8.390532 39 H 13.615637 12.079034 10.215517 9.441063 10.381709 40 H 12.469107 11.495900 9.143157 8.436069 8.970731 41 H 10.032717 9.047183 6.716832 5.958799 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681522 4.983468 4.277764 3.001216 22 C 4.499340 5.668199 6.089959 5.494957 4.297068 23 C 6.443094 7.635045 8.235283 7.801062 6.666199 24 C 6.553118 7.636272 8.005432 7.403254 6.311130 25 C 7.860063 8.854183 9.104459 8.441206 7.427839 26 C 8.978178 10.009030 10.353562 9.760320 8.737648 27 C 10.205378 11.173355 11.427606 10.790042 9.824493 28 C 10.446548 11.313122 11.397096 10.665157 9.782325 29 C 9.509703 10.311777 10.280697 9.477075 8.637190 30 C 8.183618 9.042788 9.079133 8.294131 7.385331 31 C 11.806796 12.625499 12.648700 11.896919 11.066921 32 H 5.022103 5.272424 5.523193 5.428425 5.116998 33 H 4.326184 5.477195 6.377102 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692594 37 H 7.301788 8.500325 9.179472 8.815802 7.695212 38 H 9.019598 10.119028 10.601431 10.097378 9.031156 39 H 11.084454 12.076830 12.391934 11.797311 10.820105 40 H 9.928038 10.632410 10.461305 9.592838 8.845143 41 H 7.522076 8.312456 8.234549 7.375494 6.506916 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265554 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.360999 33 H 4.654331 5.272034 6.597466 7.208637 8.652880 34 H 3.878790 4.603144 6.249866 6.590053 7.960249 35 H 6.019943 7.085489 9.179687 8.917399 9.955681 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885127 6.084214 5.896025 7.091707 43 H 2.764669 3.472117 5.189030 5.367191 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745688 13.970247 12.973716 11.643853 33 H 9.498627 10.850566 11.413417 10.727879 9.359919 34 H 8.962747 10.244853 10.626519 9.803559 8.458160 35 H 11.200852 12.229467 12.146177 11.013157 9.865946 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887129 4.220887 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293290 9.444724 9.557063 8.540299 7.252831 43 H 7.687916 8.939125 9.300256 8.493920 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013322 5.238451 3.875791 0.000000 35 H 13.354671 6.164883 7.358873 4.263599 0.000000 36 H 8.635677 6.801071 5.435323 4.512441 5.832503 37 H 6.602034 10.685238 7.203729 6.999243 10.108715 38 H 4.578058 12.489740 9.224851 8.874763 11.476879 39 H 2.673830 14.627296 11.563987 11.055371 13.195049 40 H 2.675627 13.320219 11.360381 10.322322 11.135884 41 H 4.595037 10.901784 8.938432 7.911318 9.007729 42 H 10.880830 4.589659 3.830965 4.538069 6.141135 43 H 10.675083 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214450 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057376 8.464772 10.376208 8.880191 43 H 3.312645 6.016606 7.648346 9.759135 9.028173 41 42 43 41 H 0.000000 42 H 6.517119 0.000000 43 H 6.661562 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987460351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000355 -0.000000033 -0.000000093 2 9 -0.000001385 0.000000836 0.000000608 3 9 0.000000151 -0.000000080 -0.000000062 4 8 -0.000000882 -0.000000032 -0.000000174 5 1 -0.000000932 0.000000166 0.000000033 6 7 -0.000001695 -0.000000521 -0.000000827 7 7 -0.000000910 -0.000000542 -0.000000610 8 7 -0.000000995 -0.000000456 -0.000000623 9 7 0.000000471 0.000000013 0.000000106 10 7 0.000002600 0.000000212 0.000000603 11 6 -0.000001365 -0.000000604 -0.000000761 12 6 -0.000001321 -0.000000523 -0.000000732 13 6 -0.000000471 -0.000000488 -0.000000582 14 6 -0.000000507 -0.000000165 -0.000000195 15 6 -0.000000584 0.000000176 0.000000011 16 6 -0.000000944 0.000000366 0.000000249 17 6 -0.000000977 0.000000614 0.000000457 18 6 -0.000000670 0.000000620 0.000000495 19 6 -0.000000278 0.000000404 0.000000293 20 6 -0.000000234 0.000000079 0.000000103 21 6 -0.000000045 -0.000000054 -0.000000043 22 6 0.000000048 -0.000000070 -0.000000049 23 6 0.000000066 -0.000000006 0.000000024 24 6 0.000000527 0.000000033 0.000000036 25 6 0.000000945 0.000000054 0.000000216 26 6 0.000000973 0.000000065 0.000000243 27 6 0.000001405 0.000000083 0.000000306 28 6 0.000001799 0.000000143 0.000000443 29 6 0.000001785 0.000000136 0.000000388 30 6 0.000001351 0.000000125 0.000000305 31 6 0.000002240 0.000000184 0.000000519 32 1 -0.000001496 -0.000000558 -0.000000764 33 1 -0.000001461 -0.000000546 -0.000000746 34 1 -0.000001220 0.000000403 0.000000189 35 1 -0.000000668 0.000000818 0.000000695 36 1 0.000000257 -0.000000091 -0.000000046 37 1 -0.000000000 0.000000028 0.000000015 38 1 0.000000678 0.000000042 0.000000146 39 1 0.000001430 0.000000112 0.000000324 40 1 0.000002083 0.000000170 0.000000479 41 1 0.000001324 0.000000088 0.000000299 42 1 -0.000000237 -0.000000556 -0.000000563 43 1 -0.000000501 -0.000000652 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000014 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.91D-11 DEPred=-1.71D-12 R= 1.71D+01 Trust test= 1.71D+01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.53840750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02600 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13065 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00005 -0.00005 -3.08473 D80 0.05723 -0.00000 0.00000 -0.00005 -0.00005 0.05718 D81 0.06743 -0.00000 0.00000 -0.00005 -0.00005 0.06738 D82 -3.07385 -0.00000 0.00000 -0.00005 -0.00005 -3.07390 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.479169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354107 7.722200 2 9 0 -0.344623 7.429121 1.436356 3 9 0 2.935293 10.161327 4.811832 4 8 0 2.705966 5.928591 5.037250 5 1 0 1.759622 5.737547 4.981072 6 7 0 5.192518 6.072632 1.650334 7 7 0 4.919214 8.139592 2.530215 8 7 0 4.746491 7.191471 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085124 9.145826 15.957054 11 6 0 5.184447 7.418035 1.456080 12 6 0 4.908884 5.969448 2.936388 13 6 0 4.399284 7.547559 4.832455 14 6 0 2.894557 7.320995 5.129491 15 6 0 2.003235 8.103129 4.109751 16 6 0 1.188528 7.401935 3.214831 17 6 0 0.434569 8.117076 2.295685 18 6 0 0.418762 9.513226 2.279186 19 6 0 1.253086 10.205485 3.141726 20 6 0 2.035536 9.495650 4.013516 21 6 0 2.541450 7.843361 6.467347 22 6 0 2.191626 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344346 24 6 0 1.638472 6.848871 9.729041 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087288 6.426583 12.139276 27 6 0 0.738374 6.892052 13.397497 28 6 0 0.568996 8.267555 13.606992 29 6 0 0.752886 9.169314 12.548697 30 6 0 1.101196 8.693361 11.295442 31 6 0 0.208377 8.751771 14.903176 32 1 0 5.385819 7.880660 0.499120 33 1 0 4.813280 5.058842 3.509635 34 1 0 1.163272 6.319342 3.177516 35 1 0 -0.289943 10.011569 1.617420 36 1 0 2.551165 8.921208 6.593091 37 1 0 1.619591 4.619118 9.951755 38 1 0 1.218496 5.359174 11.999978 39 1 0 0.598005 6.196834 14.217716 40 1 0 0.621705 10.233146 12.713730 41 1 0 1.244618 9.382795 10.471203 42 1 0 4.654368 8.595585 4.973359 43 1 0 4.976525 6.932571 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455814 4.580467 0.967069 0.000000 6 N 6.811409 5.704890 5.639820 4.204151 4.794879 7 N 6.493144 5.423031 3.637188 4.009017 4.664713 8 N 5.283235 5.490774 3.725149 2.861210 3.645721 9 N 2.604125 7.645068 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591814 11.721046 11.640088 11 C 7.244800 5.529116 4.883177 4.602835 5.194135 12 C 5.538200 5.655092 4.998421 3.044361 3.761962 13 C 4.247364 5.835423 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493179 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068316 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858214 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369622 24 C 2.562535 8.546226 6.069024 4.898914 4.877800 25 C 3.992492 9.772821 7.075508 6.358727 6.313710 26 C 4.677401 10.844720 8.429406 7.301157 7.222652 27 C 6.056671 12.022072 9.446071 8.642535 8.556404 28 C 6.763770 12.233645 9.302719 9.136623 9.067802 29 C 6.318064 11.301191 8.099758 8.410627 8.370155 30 C 5.010538 10.044415 6.896088 7.027390 7.002973 31 C 8.187783 13.542912 10.547898 10.561477 10.485231 32 H 8.292510 5.824111 5.459488 5.620214 6.150621 33 H 4.971045 6.043233 5.590877 2.744238 3.456963 34 H 4.758283 2.556755 4.535626 2.447693 1.986689 35 H 8.069289 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179666 7.672415 5.200701 5.096880 38 H 4.386846 10.877414 8.813485 7.142576 7.049896 39 H 6.740795 12.875180 10.471427 9.423185 9.320724 40 H 7.154150 11.660854 8.233945 9.044429 9.016611 41 H 4.968123 9.379286 5.957599 6.602644 6.610190 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882246 6.730113 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936248 6.025495 0.000000 10 N 15.555715 14.364398 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510341 3.316504 2.958771 4.654580 12.075059 16 C 4.499625 3.864046 3.573963 5.583785 12.923916 17 C 5.218650 4.490830 4.566160 6.621070 13.709903 18 C 5.917929 4.712107 5.055641 6.865630 13.692077 19 C 5.901173 4.252334 4.626225 6.160212 12.928508 20 C 5.221897 3.514921 3.597797 5.056106 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958108 6.792559 2.305603 7.773701 24 C 8.859983 8.015755 6.988510 1.337404 6.858202 25 C 10.282706 9.326121 8.353179 2.437233 5.387201 26 C 11.269255 10.485805 9.432601 3.716300 4.831590 27 C 12.589944 11.710406 10.701860 4.858516 3.508415 28 C 13.006011 11.901083 11.008369 5.060241 2.592687 29 C 12.168570 10.899018 10.105387 4.217044 3.509945 30 C 10.799780 9.576697 8.754398 2.832153 4.831430 31 C 14.410318 13.253562 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573029 13.986996 34 H 4.316013 4.223672 3.700135 5.788185 13.147780 35 H 6.750828 5.610063 6.065011 7.792657 14.367205 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153802 8.852147 7.634797 3.342288 7.711080 38 H 11.109321 10.540515 9.402655 4.075719 5.629974 39 H 13.381483 12.611299 11.554987 5.821337 3.491205 40 H 12.672843 11.249691 10.561466 4.855652 3.492996 41 H 10.215226 8.837845 8.121264 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543461 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365871 3.996323 3.598175 2.565738 1.398679 17 C 4.873903 5.004228 4.741152 3.836111 2.398280 18 C 5.270586 5.757731 5.121287 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868580 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833292 5.512341 3.559486 2.568578 3.622750 23 C 8.808034 7.152511 5.610281 4.727246 5.849973 24 C 9.018856 7.590067 5.664521 4.791295 5.769110 25 C 10.383947 9.015166 6.985197 6.162139 7.046382 26 C 11.484789 9.975306 8.100342 7.294058 8.253668 27 C 12.753104 11.299520 9.337660 8.555293 9.451391 28 C 13.025695 11.746392 9.601146 8.841506 9.606334 29 C 12.072774 10.950249 8.687157 7.940255 8.597437 30 C 10.729046 9.580813 7.345777 6.566466 7.266099 31 C 14.400157 13.154471 10.974209 10.236581 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510023 3.769638 3.836550 2.794793 2.180940 35 H 6.059818 6.716117 6.196503 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629051 7.864999 6.519945 5.672733 6.812820 38 H 11.451702 9.805104 8.141243 7.339041 8.390518 39 H 13.615658 12.079063 10.215543 9.441066 10.381695 40 H 12.469088 11.495889 9.143139 8.436063 8.970733 41 H 10.032696 9.047167 6.716807 5.958793 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681521 4.983467 4.277764 3.001215 22 C 4.499336 5.668195 6.089956 5.494955 4.297066 23 C 6.443088 7.635037 8.235276 7.801058 6.666196 24 C 6.553110 7.636263 8.005424 7.403248 6.311127 25 C 7.860054 8.854171 9.104448 8.441198 7.427834 26 C 8.978156 10.009001 10.353534 9.760302 8.737638 27 C 10.205356 11.173326 11.427578 10.790023 9.824482 28 C 10.446537 11.313107 11.397081 10.665146 9.782318 29 C 9.509704 10.311779 10.280699 9.477075 8.637187 30 C 8.183622 9.042794 9.079139 8.294134 7.385330 31 C 11.806784 12.625484 12.648684 11.896907 11.066913 32 H 5.022103 5.272421 5.523184 5.428413 5.116989 33 H 4.326178 5.477187 6.377094 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848444 3.904650 2.692595 37 H 7.301782 8.500317 9.179466 8.815798 7.695209 38 H 9.019567 10.118986 10.601393 10.097354 9.031145 39 H 11.084424 12.076791 12.391896 11.797286 10.820092 40 H 9.928047 10.632424 10.461319 9.592845 8.845143 41 H 7.522093 8.312480 8.234573 7.375508 6.506921 42 H 4.065620 5.020520 5.103038 4.185137 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014921 11.361001 33 H 4.654334 5.272040 6.597480 7.208649 8.652893 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019942 7.085486 9.179680 8.917390 9.955669 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074394 2.669587 2.150292 42 H 2.694859 3.885127 6.084217 5.896028 7.091710 43 H 2.764672 3.472123 5.189040 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970247 12.973705 11.643842 33 H 9.498654 10.850591 11.413431 10.727881 9.359919 34 H 8.962724 10.244831 10.626509 9.803561 8.458164 35 H 11.200819 12.229433 12.146160 11.013161 9.865954 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310327 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557065 8.540285 7.252814 43 H 7.687949 8.939156 9.300268 8.493913 7.168935 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013311 5.238456 3.875786 0.000000 35 H 13.354652 6.164872 7.358863 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512440 5.832503 37 H 6.602039 10.685244 7.203743 6.999236 10.108708 38 H 4.578058 12.489765 9.224890 8.874729 11.476833 39 H 2.673830 14.627315 11.564021 11.055341 13.195004 40 H 2.675628 13.320199 11.360374 10.322333 11.135902 41 H 4.595037 10.901762 8.938420 7.911337 9.007759 42 H 10.880831 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674514 7.057378 8.464807 10.376234 8.880165 43 H 3.312647 6.016614 7.648398 9.759177 9.028153 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661532 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149020 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989766427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000374 -0.000000042 -0.000000079 2 9 -0.000001360 0.000000840 0.000000603 3 9 0.000000123 -0.000000146 -0.000000117 4 8 -0.000000851 -0.000000114 -0.000000229 5 1 -0.000000945 0.000000187 0.000000017 6 7 -0.000001601 -0.000000588 -0.000000784 7 7 -0.000000968 -0.000000518 -0.000000695 8 7 -0.000000842 -0.000000578 -0.000000676 9 7 0.000000502 -0.000000011 0.000000023 10 7 0.000002595 0.000000215 0.000000603 11 6 -0.000001387 -0.000000478 -0.000000722 12 6 -0.000001469 -0.000000534 -0.000000716 13 6 -0.000000580 -0.000000473 -0.000000513 14 6 -0.000000491 -0.000000024 -0.000000186 15 6 -0.000000507 0.000000074 0.000000136 16 6 -0.000000953 0.000000420 0.000000204 17 6 -0.000001013 0.000000621 0.000000424 18 6 -0.000000613 0.000000598 0.000000509 19 6 -0.000000266 0.000000339 0.000000345 20 6 -0.000000239 0.000000226 0.000000102 21 6 -0.000000044 -0.000000117 -0.000000144 22 6 0.000000050 0.000000017 0.000000029 23 6 0.000000089 0.000000017 -0.000000005 24 6 0.000000462 0.000000004 0.000000189 25 6 0.000000955 0.000000083 0.000000194 26 6 0.000000999 0.000000068 0.000000185 27 6 0.000001412 0.000000134 0.000000338 28 6 0.000001812 0.000000126 0.000000374 29 6 0.000001756 0.000000144 0.000000420 30 6 0.000001347 0.000000057 0.000000285 31 6 0.000002235 0.000000193 0.000000560 32 1 -0.000001484 -0.000000564 -0.000000789 33 1 -0.000001467 -0.000000525 -0.000000733 34 1 -0.000001241 0.000000382 0.000000206 35 1 -0.000000706 0.000000813 0.000000693 36 1 0.000000254 -0.000000072 -0.000000040 37 1 -0.000000002 0.000000009 0.000000025 38 1 0.000000690 0.000000038 0.000000142 39 1 0.000001438 0.000000109 0.000000335 40 1 0.000002072 0.000000159 0.000000478 41 1 0.000001311 0.000000099 0.000000287 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000505 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000018 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 9.09D-12 DEPred=-4.48D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.07694103D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13665 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 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1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08473 0.00000 0.00000 0.00005 0.00005 -3.08467 D80 0.05718 0.00000 0.00000 0.00005 0.00005 0.05723 D81 0.06738 0.00000 0.00000 0.00006 0.00006 0.06743 D82 -3.07390 0.00000 0.00000 0.00005 0.00005 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.801959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354110 7.722194 2 9 0 -0.344614 7.429148 1.436341 3 9 0 2.935303 10.161330 4.811834 4 8 0 2.705950 5.928595 5.037245 5 1 0 1.759605 5.737556 4.981063 6 7 0 5.192520 6.072609 1.650347 7 7 0 4.919221 8.139574 2.530218 8 7 0 4.746490 7.191457 3.479078 9 7 0 1.871244 7.726630 8.747199 10 7 0 -0.085110 9.145817 15.957062 11 6 0 5.184456 7.418012 1.456088 12 6 0 4.908879 5.969431 2.936400 13 6 0 4.399279 7.547552 4.832459 14 6 0 2.894550 7.320998 5.129489 15 6 0 2.003236 8.103138 4.109747 16 6 0 1.188529 7.401950 3.214822 17 6 0 0.434577 8.117097 2.295674 18 6 0 0.418777 9.513247 2.279179 19 6 0 1.253102 10.205500 3.141724 20 6 0 2.035545 9.495659 4.013515 21 6 0 2.541441 7.843364 6.467345 22 6 0 2.191614 7.121822 7.591968 23 6 0 1.765915 5.502190 9.344341 24 6 0 1.638465 6.848873 9.729038 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087348 6.426586 12.139289 27 6 0 0.738437 6.892053 13.397511 28 6 0 0.569002 8.267550 13.606996 29 6 0 0.752832 9.169307 12.548688 30 6 0 1.101138 8.693356 11.295430 31 6 0 0.208387 8.751764 14.903182 32 1 0 5.385836 7.880632 0.499126 33 1 0 4.813269 5.058828 3.509650 34 1 0 1.163267 6.319357 3.177504 35 1 0 -0.289924 10.011595 1.617412 36 1 0 2.551162 8.921211 6.593090 37 1 0 1.619567 4.619121 9.951749 38 1 0 1.218606 5.359182 11.999999 39 1 0 0.598117 6.196837 14.217741 40 1 0 0.621605 10.233134 12.713713 41 1 0 1.244513 9.382788 10.471182 42 1 0 4.654369 8.595577 4.973361 43 1 0 4.976513 6.932563 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088370 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455814 4.580467 0.967069 0.000000 6 N 6.811399 5.704898 5.639829 4.204147 4.794877 7 N 6.493139 5.423028 3.637196 4.009013 4.664709 8 N 5.283229 5.490775 3.725155 2.861207 3.645719 9 N 2.604125 7.645076 4.748377 4.206355 4.260594 10 N 9.347133 14.624145 11.591819 11.721046 11.640092 11 C 7.244793 5.529117 4.883187 4.602830 5.194131 12 C 5.538190 5.655099 4.998427 3.044358 3.761960 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408565 6.604443 4.429058 4.369626 24 C 2.562535 8.546236 6.069024 4.898914 4.877804 25 C 3.992491 9.772834 7.075509 6.358727 6.313714 26 C 4.677400 10.844756 8.429403 7.301156 7.222664 27 C 6.056669 12.022108 9.446070 8.642535 8.556415 28 C 6.763769 12.233661 9.302722 9.136623 9.067806 29 C 6.318063 11.301186 8.099765 8.410627 8.370152 30 C 5.010538 10.044405 6.896095 7.027390 7.002968 31 C 8.187781 13.542929 10.547902 10.561477 10.485235 32 H 8.292504 5.824111 5.459500 5.620210 6.150616 33 H 4.971033 6.043243 5.590882 2.744236 3.456963 34 H 4.758287 2.556755 4.535625 2.447693 1.986689 35 H 8.069292 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416028 9.179675 7.672415 5.200701 5.096883 38 H 4.386844 10.877468 8.813478 7.142575 7.049916 39 H 6.740793 12.875229 10.471424 9.423185 9.320741 40 H 7.154149 11.660833 8.233956 9.044429 9.016603 41 H 4.968123 9.379253 5.957610 6.602645 6.610177 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730114 3.886249 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025491 0.000000 10 N 15.555709 14.364400 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788252 14.302692 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510347 3.316505 2.958774 4.654583 12.075066 16 C 4.499631 3.864044 3.573964 5.583790 12.923927 17 C 5.218659 4.490830 4.566163 6.621076 13.709918 18 C 5.917943 4.712112 5.055647 6.865635 13.692092 19 C 5.901187 4.252343 4.626232 6.160215 12.928519 20 C 5.221908 3.514928 3.597803 5.056108 12.135398 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792551 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326119 8.353173 2.437233 5.387201 26 C 11.269234 10.485791 9.432581 3.716299 4.831590 27 C 12.589925 11.710394 10.701843 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168575 10.899031 10.105395 4.217046 3.509945 30 C 10.799785 9.576710 8.754407 2.832155 4.831430 31 C 14.410312 13.253564 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573020 13.986981 34 H 4.316014 4.223667 3.700133 5.788191 13.147791 35 H 6.750844 5.610069 6.065018 7.792662 14.367222 36 H 6.286654 4.767137 4.184326 2.555288 9.730588 37 H 9.153791 8.852142 7.634790 3.342288 7.711075 38 H 11.109288 10.540488 9.402622 4.075715 5.629975 39 H 13.381456 12.611279 11.554962 5.821335 3.491206 40 H 12.672857 11.249713 10.561484 4.855655 3.492996 41 H 10.215243 8.837871 8.121286 2.471390 5.649684 42 H 4.206828 2.499407 2.052540 4.768931 11.975270 43 H 3.976754 3.231227 2.076993 4.543452 11.802746 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365872 3.996328 3.598175 2.565737 1.398679 17 C 4.873908 5.004236 4.741152 3.836111 2.398280 18 C 5.270597 5.757742 5.121288 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833290 5.512336 3.559483 2.568578 3.622751 23 C 8.808027 7.152499 5.610275 4.727246 5.849976 24 C 9.018852 7.590057 5.664516 4.791295 5.769113 25 C 10.383944 9.015157 6.985191 6.162139 7.046386 26 C 11.484773 9.975282 8.100322 7.294055 8.253678 27 C 12.753090 11.299499 9.337642 8.555291 9.451402 28 C 13.025694 11.746383 9.601141 8.841507 9.606341 29 C 12.072784 10.950252 8.687166 7.940259 8.597438 30 C 10.729056 9.580817 7.345788 6.566470 7.266098 31 C 14.400156 13.154462 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186194 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059830 6.716128 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671415 37 H 9.629044 7.864988 6.519941 5.672733 6.812823 38 H 11.451674 9.805068 8.141209 7.339034 8.390531 39 H 13.615637 12.079033 10.215517 9.441063 10.381709 40 H 12.469107 11.495901 9.143158 8.436069 8.970731 41 H 10.032718 9.047184 6.716833 5.958799 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681522 4.983467 4.277763 3.001215 22 C 4.499339 5.668199 6.089958 5.494956 4.297067 23 C 6.443094 7.635044 8.235282 7.801061 6.666198 24 C 6.553117 7.636271 8.005431 7.403253 6.311130 25 C 7.860062 8.854182 9.104457 8.441204 7.427839 26 C 8.978177 10.009030 10.353561 9.760319 8.737648 27 C 10.205378 11.173354 11.427605 10.790041 9.824492 28 C 10.446547 11.313120 11.397094 10.665156 9.782325 29 C 9.509702 10.311775 10.280695 9.477074 8.637189 30 C 8.183617 9.042786 9.079131 8.294130 7.385330 31 C 11.806795 12.625498 12.648698 11.896918 11.066921 32 H 5.022104 5.272425 5.523196 5.428428 5.117000 33 H 4.326185 5.477197 6.377104 6.268842 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301788 8.500324 9.179471 8.815801 7.695211 38 H 9.019598 10.119028 10.601431 10.097377 9.031156 39 H 11.084453 12.076830 12.391933 11.797310 10.820105 40 H 9.928037 10.632408 10.461303 9.592836 8.845142 41 H 7.522075 8.312454 8.234547 7.375492 6.506915 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265553 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.360999 33 H 4.654331 5.272033 6.597465 7.208636 8.652879 34 H 3.878790 4.603144 6.249865 6.590053 7.960249 35 H 6.019942 7.085488 9.179686 8.917397 9.955679 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885128 6.084215 5.896026 7.091708 43 H 2.764669 3.472117 5.189030 5.367191 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745688 13.970248 12.973717 11.643854 33 H 9.498626 10.850565 11.413417 10.727879 9.359919 34 H 8.962747 10.244852 10.626518 9.803558 8.458159 35 H 11.200851 12.229465 12.146175 11.013155 9.865944 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887129 4.220887 5.270251 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293291 9.444724 9.557064 8.540300 7.252832 43 H 7.687916 8.939125 9.300256 8.493920 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013322 5.238451 3.875792 0.000000 35 H 13.354668 6.164886 7.358875 4.263599 0.000000 36 H 8.635677 6.801072 5.435322 4.512441 5.832502 37 H 6.602034 10.685237 7.203729 6.999242 10.108714 38 H 4.578059 12.489740 9.224849 8.874763 11.476878 39 H 2.673830 14.627296 11.563986 11.055371 13.195048 40 H 2.675627 13.320220 11.360380 10.322321 11.135881 41 H 4.595037 10.901785 8.938432 7.911317 9.007727 42 H 10.880831 4.589659 3.830965 4.538069 6.141135 43 H 10.675083 5.132820 2.758116 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477912 42 H 2.674517 7.057377 8.464772 10.376208 8.880192 43 H 3.312644 6.016606 7.648345 9.759135 9.028173 41 42 43 41 H 0.000000 42 H 6.517120 0.000000 43 H 6.661563 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987240211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000051 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000347 -0.000000034 -0.000000106 2 9 -0.000001390 0.000000835 0.000000608 3 9 0.000000150 -0.000000071 -0.000000052 4 8 -0.000000894 -0.000000014 -0.000000163 5 1 -0.000000923 0.000000163 0.000000038 6 7 -0.000001725 -0.000000514 -0.000000827 7 7 -0.000000894 -0.000000537 -0.000000592 8 7 -0.000001036 -0.000000434 -0.000000616 9 7 0.000000463 0.000000016 0.000000129 10 7 0.000002600 0.000000214 0.000000610 11 6 -0.000001356 -0.000000626 -0.000000771 12 6 -0.000001279 -0.000000530 -0.000000737 13 6 -0.000000447 -0.000000490 -0.000000592 14 6 -0.000000512 -0.000000202 -0.000000190 15 6 -0.000000602 0.000000216 -0.000000018 16 6 -0.000000943 0.000000352 0.000000256 17 6 -0.000000974 0.000000600 0.000000463 18 6 -0.000000685 0.000000631 0.000000492 19 6 -0.000000265 0.000000409 0.000000298 20 6 -0.000000228 0.000000051 0.000000096 21 6 -0.000000047 -0.000000038 -0.000000017 22 6 0.000000047 -0.000000084 -0.000000075 23 6 0.000000055 -0.000000008 0.000000036 24 6 0.000000549 0.000000045 0.000000004 25 6 0.000000939 0.000000046 0.000000223 26 6 0.000000968 0.000000067 0.000000254 27 6 0.000001402 0.000000077 0.000000303 28 6 0.000001798 0.000000152 0.000000453 29 6 0.000001791 0.000000132 0.000000387 30 6 0.000001349 0.000000139 0.000000316 31 6 0.000002244 0.000000176 0.000000494 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001459 -0.000000543 -0.000000753 34 1 -0.000001215 0.000000406 0.000000186 35 1 -0.000000662 0.000000821 0.000000690 36 1 0.000000258 -0.000000098 -0.000000047 37 1 0.000000000 0.000000030 0.000000013 38 1 0.000000675 0.000000044 0.000000147 39 1 0.000001429 0.000000114 0.000000321 40 1 0.000002085 0.000000168 0.000000479 41 1 0.000001326 0.000000087 0.000000300 42 1 -0.000000248 -0.000000561 -0.000000561 43 1 -0.000000499 -0.000000652 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000021 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -4.23D-11 DEPred=-4.80D-12 R= 8.81D+00 Trust test= 8.81D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.61645620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13665 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07972 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00001 0.00001 1.14111 D31 -0.97569 0.00000 0.00000 0.00001 0.00001 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02490 D33 -3.05048 0.00000 0.00000 0.00001 0.00001 -3.05047 D34 1.11591 0.00000 0.00000 0.00001 0.00001 1.11592 D35 -0.93331 -0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 0.00000 0.00000 0.00001 0.00001 -0.96189 D37 -3.07869 0.00000 0.00000 0.00001 0.00001 -3.07869 D38 1.15527 -0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02600 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08467 -0.00000 0.00000 -0.00007 -0.00007 -3.08475 D80 0.05723 -0.00000 0.00000 -0.00007 -0.00007 0.05716 D81 0.06743 -0.00000 0.00000 -0.00008 -0.00008 0.06736 D82 -3.07385 -0.00000 0.00000 -0.00007 -0.00007 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000292 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.837842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190618 5.354106 7.722202 2 9 0 -0.344626 7.429111 1.436363 3 9 0 2.935289 10.161327 4.811831 4 8 0 2.705973 5.928590 5.037251 5 1 0 1.759629 5.737543 4.981074 6 7 0 5.192517 6.072639 1.650329 7 7 0 4.919211 8.139598 2.530213 8 7 0 4.746491 7.191476 3.479069 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085129 9.145829 15.957051 11 6 0 5.184443 7.418043 1.456077 12 6 0 4.908886 5.969453 2.936383 13 6 0 4.399287 7.547562 4.832453 14 6 0 2.894561 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109753 16 6 0 1.188528 7.401930 3.214835 17 6 0 0.434565 8.117068 2.295689 18 6 0 0.418756 9.513218 2.279190 19 6 0 1.253080 10.205480 3.141728 20 6 0 2.035533 9.495647 4.013517 21 6 0 2.541453 7.843361 6.467348 22 6 0 2.191631 7.121818 7.591972 23 6 0 1.765938 5.502187 9.344347 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087266 6.426582 12.139271 27 6 0 0.738350 6.892052 13.397491 28 6 0 0.568993 8.267557 13.606991 29 6 0 0.752907 9.169317 12.548700 30 6 0 1.101218 8.693363 11.295446 31 6 0 0.208373 8.751774 14.903174 32 1 0 5.385813 7.880669 0.499117 33 1 0 4.813285 5.058847 3.509630 34 1 0 1.163274 6.319336 3.177520 35 1 0 -0.289952 10.011559 1.617424 36 1 0 2.551167 8.921208 6.593092 37 1 0 1.619600 4.619117 9.951757 38 1 0 1.218455 5.359171 11.999970 39 1 0 0.597962 6.196833 14.217707 40 1 0 0.621741 10.233150 12.713737 41 1 0 1.244657 9.382797 10.471211 42 1 0 4.654368 8.595589 4.973358 43 1 0 4.976530 6.932575 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088363 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704889 5.639817 4.204152 4.794880 7 N 6.493146 5.423033 3.637185 4.009018 4.664714 8 N 5.283237 5.490774 3.725147 2.861211 3.645722 9 N 2.604125 7.645064 4.748377 4.206355 4.260590 10 N 9.347135 14.624119 11.591812 11.721046 11.640087 11 C 7.244802 5.529116 4.883174 4.602836 5.194135 12 C 5.538203 5.655091 4.998419 3.044362 3.761963 13 C 4.247365 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791875 2.493179 17 C 6.337564 1.348654 4.094335 4.179102 3.824817 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664725 4.185789 2.866172 2.986575 23 C 1.683341 8.408552 6.604444 4.429059 4.369621 24 C 2.562535 8.546221 6.069024 4.898914 4.877798 25 C 3.992492 9.772815 7.075508 6.358728 6.313709 26 C 4.677402 10.844705 8.429407 7.301157 7.222647 27 C 6.056671 12.022058 9.446071 8.642535 8.556400 28 C 6.763771 12.233637 9.302718 9.136623 9.067801 29 C 6.318064 11.301192 8.099755 8.410627 8.370157 30 C 5.010539 10.044417 6.896086 7.027390 7.002975 31 C 8.187783 13.542904 10.547896 10.561477 10.485229 32 H 8.292512 5.824112 5.459485 5.620216 6.150622 33 H 4.971048 6.043230 5.590876 2.744238 3.456963 34 H 4.758281 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179662 7.672416 5.200701 5.096878 38 H 4.386847 10.877393 8.813488 7.142577 7.049889 39 H 6.740795 12.875160 10.471428 9.423186 9.320718 40 H 7.154150 11.660861 8.233941 9.044428 9.016614 41 H 4.968123 9.379297 5.957595 6.602644 6.610195 42 H 4.912577 6.233856 2.330850 3.303515 4.067924 43 H 3.882248 6.730113 3.886251 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936248 6.025496 0.000000 10 N 15.555717 14.364398 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788260 14.302704 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654578 12.075056 16 C 4.499624 3.864047 3.573963 5.583782 12.923911 17 C 5.218648 4.490830 4.566160 6.621067 13.709896 18 C 5.917926 4.712106 5.055640 6.865627 13.692070 19 C 5.901169 4.252333 4.626223 6.160210 12.928502 20 C 5.221895 3.514919 3.597796 5.056104 12.135386 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441847 7.958109 6.792561 2.305603 7.773701 24 C 8.859985 8.015756 6.988512 1.337404 6.858203 25 C 10.282708 9.326122 8.353181 2.437233 5.387201 26 C 11.269262 10.485811 9.432608 3.716301 4.831590 27 C 12.589951 11.710411 10.701867 4.858516 3.508415 28 C 13.006013 11.901083 11.008371 5.060241 2.592687 29 C 12.168568 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754395 2.832152 4.831430 31 C 14.410321 13.253563 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573032 13.987000 34 H 4.316013 4.223674 3.700136 5.788182 13.147775 35 H 6.750825 5.610062 6.065010 7.792654 14.367197 36 H 6.286650 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711082 38 H 11.109333 10.540526 9.402667 4.075720 5.629974 39 H 13.381492 12.611306 11.554997 5.821337 3.491205 40 H 12.672838 11.249683 10.561460 4.855651 3.492996 41 H 10.215219 8.837836 8.121255 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975271 43 H 3.976756 3.231226 2.076993 4.543464 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365871 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004226 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121287 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557694 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833293 5.512343 3.559487 2.568578 3.622749 23 C 8.808036 7.152514 5.610283 4.727247 5.849972 24 C 9.018858 7.590070 5.664524 4.791295 5.769108 25 C 10.383949 9.015170 6.985199 6.162139 7.046379 26 C 11.484795 9.975314 8.100350 7.294059 8.253664 27 C 12.753109 11.299528 9.337667 8.555294 9.451387 28 C 13.025696 11.746395 9.601148 8.841506 9.606332 29 C 12.072770 10.950248 8.687154 7.940254 8.597437 30 C 10.729043 9.580811 7.345774 6.566465 7.266099 31 C 14.400157 13.154474 10.974211 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510025 3.769638 3.836550 2.794793 2.180940 35 H 6.059815 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519947 5.672733 6.812819 38 H 11.451712 9.805117 8.141256 7.339043 8.390512 39 H 13.615666 12.079073 10.215553 9.441067 10.381689 40 H 12.469081 11.495884 9.143132 8.436061 8.970734 41 H 10.032688 9.047161 6.716798 5.958790 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499334 5.668193 6.089954 5.494954 4.297066 23 C 6.443085 7.635034 8.235273 7.801056 6.666195 24 C 6.553107 7.636259 8.005420 7.403246 6.311125 25 C 7.860050 8.854166 9.104443 8.441195 7.427832 26 C 8.978147 10.008989 10.353523 9.760294 8.737634 27 C 10.205348 11.173314 11.427567 10.790015 9.824478 28 C 10.446532 11.313101 11.397075 10.665141 9.782315 29 C 9.509704 10.311780 10.280699 9.477074 8.637186 30 C 8.183623 9.042796 9.079140 8.294135 7.385330 31 C 11.806779 12.625477 12.648677 11.896902 11.066910 32 H 5.022104 5.272420 5.523182 5.428409 5.116986 33 H 4.326176 5.477185 6.377091 6.268830 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848444 3.904650 2.692595 37 H 7.301779 8.500314 9.179463 8.815797 7.695208 38 H 9.019554 10.118970 10.601378 10.097344 9.031140 39 H 11.084413 12.076775 12.391881 11.797276 10.820087 40 H 9.928051 10.632429 10.461323 9.592846 8.845142 41 H 7.522100 8.312489 8.234582 7.375514 6.506922 42 H 4.065621 5.020521 5.103038 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611472 7.815834 9.848796 10.014922 11.361002 33 H 4.654334 5.272043 6.597484 7.208653 8.652898 34 H 3.878788 4.603138 6.249856 6.590042 7.960236 35 H 6.019942 7.085484 9.179677 8.917385 9.955663 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084219 5.896029 7.091712 43 H 2.764672 3.472125 5.189044 5.367207 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745703 13.970247 12.973701 11.643838 33 H 9.498664 10.850601 11.413436 10.727881 9.359918 34 H 8.962715 10.244822 10.626504 9.803561 8.458166 35 H 11.200806 12.229420 12.146153 11.013161 9.865956 36 H 6.255100 7.328276 7.317858 6.226120 4.926094 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444748 9.557066 8.540280 7.252809 43 H 7.687962 8.939167 9.300273 8.493911 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013307 5.238458 3.875784 0.000000 35 H 13.354644 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512440 5.832503 37 H 6.602041 10.685246 7.203748 6.999233 10.108705 38 H 4.578058 12.489774 9.224905 8.874716 11.476815 39 H 2.673830 14.627322 11.564033 11.055329 13.194986 40 H 2.675628 13.320191 11.360371 10.322336 11.135908 41 H 4.595037 10.901754 8.938415 7.911343 9.007769 42 H 10.880832 4.589658 3.830965 4.538072 6.141137 43 H 10.675100 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057379 8.464820 10.376244 8.880155 43 H 3.312648 6.016617 7.648417 9.759193 9.028145 41 42 43 41 H 0.000000 42 H 6.517071 0.000000 43 H 6.661521 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990608932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000070 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3177 3056. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2677 2464. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000379 -0.000000045 -0.000000071 2 9 -0.000001354 0.000000841 0.000000604 3 9 0.000000120 -0.000000159 -0.000000129 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001575 -0.000000603 -0.000000777 7 7 -0.000000982 -0.000000518 -0.000000715 8 7 -0.000000803 -0.000000608 -0.000000686 9 7 0.000000511 -0.000000019 -0.000000001 10 7 0.000002595 0.000000215 0.000000598 11 6 -0.000001394 -0.000000447 -0.000000713 12 6 -0.000001507 -0.000000529 -0.000000712 13 6 -0.000000608 -0.000000469 -0.000000496 14 6 -0.000000485 0.000000013 -0.000000187 15 6 -0.000000487 0.000000038 0.000000170 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000628 0.000000415 18 6 -0.000000599 0.000000589 0.000000512 19 6 -0.000000271 0.000000330 0.000000349 20 6 -0.000000244 0.000000260 0.000000104 21 6 -0.000000043 -0.000000136 -0.000000169 22 6 0.000000050 0.000000040 0.000000056 23 6 0.000000095 0.000000020 -0.000000014 24 6 0.000000443 -0.000000001 0.000000222 25 6 0.000000960 0.000000092 0.000000189 26 6 0.000001006 0.000000068 0.000000170 27 6 0.000001415 0.000000138 0.000000345 28 6 0.000001815 0.000000118 0.000000354 29 6 0.000001749 0.000000151 0.000000420 30 6 0.000001347 0.000000039 0.000000275 31 6 0.000002230 0.000000203 0.000000589 32 1 -0.000001480 -0.000000567 -0.000000795 33 1 -0.000001468 -0.000000523 -0.000000729 34 1 -0.000001246 0.000000378 0.000000209 35 1 -0.000000714 0.000000811 0.000000695 36 1 0.000000253 -0.000000067 -0.000000039 37 1 -0.000000002 0.000000004 0.000000027 38 1 0.000000694 0.000000037 0.000000141 39 1 0.000001440 0.000000108 0.000000339 40 1 0.000002068 0.000000159 0.000000479 41 1 0.000001308 0.000000101 0.000000285 42 1 -0.000000185 -0.000000533 -0.000000579 43 1 -0.000000505 -0.000000648 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000026 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.23D-11 DEPred=-8.84D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.09847711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47508 0.52492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 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2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 -0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 -0.00000 0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 -0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 -0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 -0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 -0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 -0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 -0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 -0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00004 -0.00000 0.00004 -3.08471 D80 0.05716 0.00000 0.00004 -0.00000 0.00004 0.05720 D81 0.06736 0.00000 0.00004 -0.00000 0.00004 0.06740 D82 -3.07392 0.00000 0.00004 -0.00000 0.00004 -3.07388 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.937993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190603 5.354108 7.722198 2 9 0 -0.344621 7.429131 1.436352 3 9 0 2.935297 10.161328 4.811833 4 8 0 2.705961 5.928593 5.037248 5 1 0 1.759616 5.737550 4.981068 6 7 0 5.192519 6.072623 1.650339 7 7 0 4.919216 8.139585 2.530215 8 7 0 4.746490 7.191466 3.479074 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085120 9.145823 15.957057 11 6 0 5.184450 7.418026 1.456082 12 6 0 4.908883 5.969442 2.936392 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320996 5.129490 15 6 0 2.003236 8.103132 4.109750 16 6 0 1.188528 7.401940 3.214829 17 6 0 0.434571 8.117083 2.295682 18 6 0 0.418766 9.513234 2.279185 19 6 0 1.253091 10.205490 3.141727 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541447 7.843362 6.467346 22 6 0 2.191622 7.121820 7.591970 23 6 0 1.765926 5.502188 9.344344 24 6 0 1.638470 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087309 6.426584 12.139280 27 6 0 0.738395 6.892053 13.397502 28 6 0 0.568998 8.267553 13.606993 29 6 0 0.752867 9.169312 12.548694 30 6 0 1.101176 8.693359 11.295437 31 6 0 0.208380 8.751769 14.903178 32 1 0 5.385825 7.880649 0.499121 33 1 0 4.813276 5.058837 3.509641 34 1 0 1.163270 6.319347 3.177512 35 1 0 -0.289938 10.011578 1.617419 36 1 0 2.551164 8.921209 6.593091 37 1 0 1.619583 4.619119 9.951752 38 1 0 1.218534 5.359177 11.999985 39 1 0 0.598043 6.196835 14.217725 40 1 0 0.621670 10.233142 12.713724 41 1 0 1.244582 9.382793 10.471196 42 1 0 4.654369 8.595583 4.973359 43 1 0 4.976521 6.932569 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639823 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645070 4.748377 4.206355 4.260592 10 N 9.347134 14.624132 11.591815 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369623 24 C 2.562535 8.546228 6.069024 4.898914 4.877801 25 C 3.992491 9.772824 7.075508 6.358728 6.313711 26 C 4.677401 10.844731 8.429405 7.301157 7.222656 27 C 6.056670 12.022083 9.446071 8.642535 8.556408 28 C 6.763770 12.233649 9.302720 9.136623 9.067804 29 C 6.318063 11.301188 8.099760 8.410627 8.370154 30 C 5.010538 10.044410 6.896091 7.027390 7.002971 31 C 8.187782 13.542916 10.547899 10.561477 10.485232 32 H 8.292508 5.824112 5.459493 5.620212 6.150619 33 H 4.971040 6.043238 5.590879 2.744237 3.456963 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096881 38 H 4.386845 10.877432 8.813483 7.142576 7.049903 39 H 6.740794 12.875196 10.471426 9.423185 9.320730 40 H 7.154149 11.660846 8.233949 9.044429 9.016608 41 H 4.968123 9.379273 5.957603 6.602645 6.610185 42 H 4.912577 6.233854 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936248 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654580 12.075061 16 C 4.499628 3.864046 3.573964 5.583786 12.923919 17 C 5.218655 4.490830 4.566162 6.621071 13.709907 18 C 5.917936 4.712109 5.055644 6.865631 13.692080 19 C 5.901180 4.252338 4.626228 6.160212 12.928511 20 C 5.221902 3.514924 3.597800 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859980 8.015754 6.988508 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269247 10.485801 9.432594 3.716300 4.831590 27 C 12.589937 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901083 11.008368 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217045 3.509945 30 C 10.799781 9.576702 8.754402 2.832154 4.831430 31 C 14.410316 13.253563 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986990 34 H 4.316014 4.223670 3.700135 5.788186 13.147783 35 H 6.750836 5.610066 6.065015 7.792657 14.367209 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153798 8.852145 7.634795 3.342288 7.711078 38 H 11.109309 10.540506 9.402643 4.075718 5.629975 39 H 13.381473 12.611292 11.554979 5.821336 3.491206 40 H 12.672848 11.249699 10.561473 4.855653 3.492996 41 H 10.215232 8.837855 8.121272 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543458 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565737 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152506 5.610279 4.727246 5.849974 24 C 9.018855 7.590063 5.664520 4.791295 5.769111 25 C 10.383946 9.015163 6.985195 6.162139 7.046383 26 C 11.484783 9.975297 8.100335 7.294057 8.253671 27 C 12.753100 11.299513 9.337654 8.555292 9.451395 28 C 13.025695 11.746389 9.601145 8.841507 9.606336 29 C 12.072777 10.950250 8.687161 7.940257 8.597437 30 C 10.729050 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154468 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510022 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672734 6.812821 38 H 11.451692 9.805092 8.141232 7.339039 8.390522 39 H 13.615651 12.079052 10.215534 9.441065 10.381699 40 H 12.469095 11.495893 9.143146 8.436065 8.970732 41 H 10.032704 9.047173 6.716816 5.958795 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443089 7.635039 8.235277 7.801058 6.666197 24 C 6.553112 7.636265 8.005425 7.403249 6.311127 25 C 7.860056 8.854174 9.104450 8.441199 7.427835 26 C 8.978162 10.009010 10.353542 9.760307 8.737641 27 C 10.205363 11.173335 11.427586 10.790028 9.824485 28 C 10.446539 11.313111 11.397084 10.665148 9.782320 29 C 9.509702 10.311777 10.280696 9.477073 8.637187 30 C 8.183620 9.042790 9.079135 8.294132 7.385330 31 C 11.806787 12.625487 12.648687 11.896910 11.066915 32 H 5.022104 5.272423 5.523190 5.428420 5.116993 33 H 4.326181 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301783 8.500319 9.179466 8.815799 7.695210 38 H 9.019577 10.119000 10.601405 10.097361 9.031148 39 H 11.084434 12.076803 12.391907 11.797294 10.820096 40 H 9.928043 10.632418 10.461312 9.592841 8.845142 41 H 7.522086 8.312470 8.234563 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272038 6.597474 7.208644 8.652888 34 H 3.878789 4.603141 6.249861 6.590047 7.960243 35 H 6.019942 7.085486 9.179681 8.917391 9.955671 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493392 13.745695 13.970248 12.973710 11.643846 33 H 9.498644 10.850582 11.413426 10.727880 9.359918 34 H 8.962732 10.244838 10.626511 9.803559 8.458162 35 H 11.200829 12.229442 12.146163 11.013157 9.865949 36 H 6.255097 7.328275 7.317860 6.226125 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293304 9.444736 9.557065 8.540291 7.252821 43 H 7.687938 8.939145 9.300264 8.493916 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831816 4.165772 0.000000 34 H 12.013314 5.238455 3.875789 0.000000 35 H 13.354656 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602037 10.685242 7.203738 6.999238 10.108709 38 H 4.578058 12.489756 9.224876 8.874741 11.476847 39 H 2.673830 14.627309 11.564008 11.055351 13.195017 40 H 2.675628 13.320207 11.360376 10.322328 11.135893 41 H 4.595037 10.901771 8.938424 7.911329 9.007746 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057378 8.464795 10.376226 8.880175 43 H 3.312646 6.016612 7.648380 9.759163 9.028160 41 42 43 41 H 0.000000 42 H 6.517097 0.000000 43 H 6.661543 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988794603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3370 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2169 426. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000031 -0.000000084 2 9 -0.000001378 0.000000835 0.000000603 3 9 0.000000144 -0.000000102 -0.000000078 4 8 -0.000000872 -0.000000065 -0.000000195 5 1 -0.000000935 0.000000173 0.000000027 6 7 -0.000001661 -0.000000532 -0.000000818 7 7 -0.000000931 -0.000000535 -0.000000641 8 7 -0.000000940 -0.000000492 -0.000000636 9 7 0.000000484 0.000000011 0.000000066 10 7 0.000002595 0.000000217 0.000000610 11 6 -0.000001371 -0.000000570 -0.000000750 12 6 -0.000001374 -0.000000530 -0.000000728 13 6 -0.000000512 -0.000000483 -0.000000556 14 6 -0.000000504 -0.000000102 -0.000000186 15 6 -0.000000555 0.000000135 0.000000059 16 6 -0.000000940 0.000000387 0.000000239 17 6 -0.000000993 0.000000612 0.000000443 18 6 -0.000000651 0.000000614 0.000000499 19 6 -0.000000270 0.000000390 0.000000315 20 6 -0.000000239 0.000000122 0.000000096 21 6 -0.000000046 -0.000000078 -0.000000082 22 6 0.000000050 -0.000000039 -0.000000026 23 6 0.000000076 -0.000000002 0.000000006 24 6 0.000000504 0.000000016 0.000000099 25 6 0.000000946 0.000000071 0.000000209 26 6 0.000000977 0.000000062 0.000000230 27 6 0.000001398 0.000000130 0.000000326 28 6 0.000001799 0.000000140 0.000000434 29 6 0.000001775 0.000000125 0.000000422 30 6 0.000001352 0.000000106 0.000000302 31 6 0.000002252 0.000000169 0.000000485 32 1 -0.000001492 -0.000000561 -0.000000770 33 1 -0.000001463 -0.000000540 -0.000000739 34 1 -0.000001229 0.000000396 0.000000195 35 1 -0.000000683 0.000000816 0.000000693 36 1 0.000000257 -0.000000087 -0.000000043 37 1 -0.000000001 0.000000020 0.000000020 38 1 0.000000680 0.000000039 0.000000142 39 1 0.000001431 0.000000112 0.000000322 40 1 0.000002082 0.000000163 0.000000476 41 1 0.000001322 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000568 43 1 -0.000000501 -0.000000651 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.59D-11 DEPred=-7.94D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.51889203D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00004 -0.00004 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00004 -0.00004 0.05716 D81 0.06740 -0.00000 0.00000 -0.00004 -0.00004 0.06736 D82 -3.07388 -0.00000 0.00000 -0.00004 -0.00004 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.596314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190620 5.354107 7.722202 2 9 0 -0.344629 7.429111 1.436365 3 9 0 2.935290 10.161327 4.811830 4 8 0 2.705975 5.928591 5.037251 5 1 0 1.759631 5.737543 4.981074 6 7 0 5.192518 6.072638 1.650329 7 7 0 4.919211 8.139598 2.530211 8 7 0 4.746492 7.191476 3.479068 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085132 9.145829 15.957050 11 6 0 5.184443 7.418041 1.456076 12 6 0 4.908887 5.969453 2.936384 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894562 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109754 16 6 0 1.188527 7.401930 3.214836 17 6 0 0.434564 8.117068 2.295692 18 6 0 0.418753 9.513218 2.279193 19 6 0 1.253078 10.205480 3.141730 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191632 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087263 6.426581 12.139270 27 6 0 0.738347 6.892052 13.397490 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752908 9.169317 12.548700 30 6 0 1.101220 8.693363 11.295446 31 6 0 0.208371 8.751774 14.903173 32 1 0 5.385813 7.880667 0.499115 33 1 0 4.813287 5.058847 3.509631 34 1 0 1.163274 6.319336 3.177521 35 1 0 -0.289956 10.011559 1.617429 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619601 4.619117 9.951756 38 1 0 1.218451 5.359170 11.999969 39 1 0 0.597957 6.196832 14.217705 40 1 0 0.621744 10.233150 12.713737 41 1 0 1.244661 9.382798 10.471212 42 1 0 4.654369 8.595590 4.973356 43 1 0 4.976531 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639818 4.204151 4.794879 7 N 6.493146 5.423034 3.637186 4.009017 4.664712 8 N 5.283237 5.490775 3.725148 2.861210 3.645721 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347135 14.624115 11.591812 11.721046 11.640087 11 C 7.244801 5.529118 4.883175 4.602835 5.194134 12 C 5.538202 5.655094 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664724 4.185789 2.866172 2.986575 23 C 1.683341 8.408550 6.604444 4.429059 4.369621 24 C 2.562535 8.546219 6.069024 4.898915 4.877798 25 C 3.992492 9.772812 7.075508 6.358728 6.313709 26 C 4.677402 10.844702 8.429407 7.301157 7.222647 27 C 6.056671 12.022053 9.446072 8.642535 8.556399 28 C 6.763771 12.233634 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099755 8.410627 8.370157 30 C 5.010538 10.044415 6.896086 7.027390 7.002975 31 C 8.187783 13.542900 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459486 5.620214 6.150620 33 H 4.971047 6.043234 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179660 7.672416 5.200701 5.096878 38 H 4.386847 10.877389 8.813488 7.142577 7.049889 39 H 6.740795 12.875155 10.471429 9.423186 9.320718 40 H 7.154150 11.660858 8.233940 9.044429 9.016615 41 H 4.968123 9.379295 5.957594 6.602645 6.610196 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882249 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302704 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654577 12.075054 16 C 4.499627 3.864048 3.573964 5.583781 12.923908 17 C 5.218651 4.490832 4.566161 6.621065 13.709892 18 C 5.917930 4.712108 5.055642 6.865625 13.692066 19 C 5.901173 4.252335 4.626225 6.160208 12.928499 20 C 5.221897 3.514921 3.597797 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441846 7.958110 6.792561 2.305603 7.773701 24 C 8.859985 8.015757 6.988512 1.337405 6.858203 25 C 10.282708 9.326123 8.353182 2.437233 5.387201 26 C 11.269262 10.485813 9.432609 3.716301 4.831590 27 C 12.589951 11.710412 10.701868 4.858516 3.508415 28 C 13.006013 11.901084 11.008372 5.060241 2.592687 29 C 12.168568 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754395 2.832152 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316015 4.223674 3.700136 5.788181 13.147773 35 H 6.750830 5.610065 6.065013 7.792651 14.367191 36 H 6.286651 4.767131 4.184324 2.555288 9.730583 37 H 9.153805 8.852149 7.634800 3.342289 7.711082 38 H 11.109333 10.540527 9.402668 4.075720 5.629974 39 H 13.381492 12.611308 11.554998 5.821337 3.491205 40 H 12.672838 11.249684 10.561460 4.855651 3.492996 41 H 10.215219 8.837837 8.121255 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543464 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559487 2.568578 3.622748 23 C 8.808036 7.152514 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664524 4.791295 5.769107 25 C 10.383949 9.015169 6.985200 6.162139 7.046378 26 C 11.484795 9.975314 8.100351 7.294059 8.253662 27 C 12.753110 11.299528 9.337669 8.555294 9.451385 28 C 13.025697 11.746395 9.601149 8.841506 9.606330 29 C 12.072771 10.950247 8.687155 7.940254 8.597436 30 C 10.729043 9.580810 7.345774 6.566465 7.266098 31 C 14.400158 13.154474 10.974211 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059820 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629053 7.865002 6.519948 5.672734 6.812818 38 H 11.451713 9.805118 8.141258 7.339044 8.390511 39 H 13.615667 12.079074 10.215554 9.441068 10.381688 40 H 12.469082 11.495884 9.143132 8.436061 8.970733 41 H 10.032688 9.047160 6.716797 5.958790 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089953 5.494953 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553105 7.636257 8.005418 7.403244 6.311124 25 C 7.860048 8.854164 9.104440 8.441192 7.427831 26 C 8.978144 10.008986 10.353519 9.760291 8.737633 27 C 10.205345 11.173311 11.427563 10.790012 9.824476 28 C 10.446530 11.313098 11.397071 10.665138 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637185 30 C 8.183622 9.042794 9.079138 8.294132 7.385328 31 C 11.806777 12.625474 12.648673 11.896899 11.066908 32 H 5.022105 5.272423 5.523186 5.428413 5.116988 33 H 4.326178 5.477187 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301778 8.500312 9.179461 8.815795 7.695208 38 H 9.019552 10.118966 10.601374 10.097341 9.031138 39 H 11.084410 12.076771 12.391877 11.797273 10.820085 40 H 9.928049 10.632427 10.461320 9.592844 8.845141 41 H 7.522099 8.312488 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361003 33 H 4.654334 5.272042 6.597483 7.208652 8.652897 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019941 7.085482 9.179674 8.917382 9.955659 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189045 5.367208 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745704 13.970248 12.973702 11.643838 33 H 9.498664 10.850600 11.413435 10.727880 9.359917 34 H 8.962713 10.244820 10.626502 9.803560 8.458165 35 H 11.200801 12.229414 12.146148 11.013157 9.865953 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557068 8.540281 7.252809 43 H 7.687964 8.939169 9.300274 8.493911 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013305 5.238458 3.875787 0.000000 35 H 13.354639 6.164875 7.358863 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832502 37 H 6.602041 10.685246 7.203747 6.999232 10.108702 38 H 4.578058 12.489775 9.224905 8.874714 11.476809 39 H 2.673830 14.627323 11.564033 11.055327 13.194980 40 H 2.675628 13.320192 11.360370 10.322335 11.135904 41 H 4.595037 10.901755 8.938414 7.911343 9.007767 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675101 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335742 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057380 8.464823 10.376247 8.880155 43 H 3.312647 6.016618 7.648420 9.759195 9.028144 41 42 43 41 H 0.000000 42 H 6.517071 0.000000 43 H 6.661519 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990425854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000369 -0.000000044 -0.000000085 2 9 -0.000001361 0.000000840 0.000000606 3 9 0.000000125 -0.000000139 -0.000000109 4 8 -0.000000858 -0.000000101 -0.000000222 5 1 -0.000000940 0.000000183 0.000000020 6 7 -0.000001619 -0.000000589 -0.000000783 7 7 -0.000000959 -0.000000520 -0.000000685 8 7 -0.000000868 -0.000000569 -0.000000668 9 7 0.000000498 -0.000000009 0.000000034 10 7 0.000002595 0.000000216 0.000000605 11 6 -0.000001381 -0.000000486 -0.000000729 12 6 -0.000001441 -0.000000530 -0.000000721 13 6 -0.000000568 -0.000000475 -0.000000517 14 6 -0.000000491 -0.000000044 -0.000000185 15 6 -0.000000517 0.000000089 0.000000121 16 6 -0.000000954 0.000000413 0.000000207 17 6 -0.000001008 0.000000614 0.000000427 18 6 -0.000000623 0.000000599 0.000000507 19 6 -0.000000262 0.000000347 0.000000343 20 6 -0.000000237 0.000000209 0.000000098 21 6 -0.000000045 -0.000000110 -0.000000129 22 6 0.000000047 0.000000009 0.000000020 23 6 0.000000081 0.000000015 0.000000001 24 6 0.000000476 0.000000013 0.000000167 25 6 0.000000952 0.000000078 0.000000197 26 6 0.000000998 0.000000065 0.000000192 27 6 0.000001413 0.000000122 0.000000334 28 6 0.000001810 0.000000130 0.000000380 29 6 0.000001758 0.000000147 0.000000411 30 6 0.000001344 0.000000068 0.000000287 31 6 0.000002232 0.000000196 0.000000562 32 1 -0.000001484 -0.000000564 -0.000000788 33 1 -0.000001465 -0.000000524 -0.000000737 34 1 -0.000001238 0.000000384 0.000000204 35 1 -0.000000702 0.000000813 0.000000691 36 1 0.000000255 -0.000000075 -0.000000041 37 1 -0.000000001 0.000000010 0.000000023 38 1 0.000000690 0.000000041 0.000000143 39 1 0.000001438 0.000000109 0.000000335 40 1 0.000002071 0.000000160 0.000000477 41 1 0.000001312 0.000000097 0.000000287 42 1 -0.000000201 -0.000000541 -0.000000575 43 1 -0.000000504 -0.000000648 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000015 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 9.55D-12 DEPred=-2.60D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.82168955D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08470 D80 0.05716 0.00000 0.00000 0.00005 0.00005 0.05721 D81 0.06736 0.00000 0.00000 0.00005 0.00005 0.06741 D82 -3.07392 0.00000 0.00000 0.00005 0.00005 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.415982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344620 7.429137 1.436350 3 9 0 2.935300 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192520 6.072617 1.650342 7 7 0 4.919218 8.139581 2.530215 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085118 9.145821 15.957057 11 6 0 5.184452 7.418020 1.456083 12 6 0 4.908882 5.969437 2.936395 13 6 0 4.399282 7.547555 4.832456 14 6 0 2.894554 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434572 8.117089 2.295681 18 6 0 0.418768 9.513239 2.279186 19 6 0 1.253093 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765923 5.502189 9.344342 24 6 0 1.638468 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087321 6.426585 12.139282 27 6 0 0.738409 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752855 9.169310 12.548691 30 6 0 1.101163 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499122 33 1 0 4.813275 5.058834 3.509645 34 1 0 1.163269 6.319351 3.177510 35 1 0 -0.289937 10.011584 1.617420 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619578 4.619120 9.951751 38 1 0 1.218557 5.359178 11.999989 39 1 0 0.598067 6.196835 14.217729 40 1 0 0.621648 10.233139 12.713720 41 1 0 1.244559 9.382791 10.471191 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932568 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639826 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664709 8 N 5.283231 5.490776 3.725153 2.861208 3.645719 9 N 2.604125 7.645070 4.748377 4.206355 4.260593 10 N 9.347134 14.624133 11.591817 11.721046 11.640091 11 C 7.244795 5.529119 4.883184 4.602831 5.194131 12 C 5.538193 5.655099 4.998425 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408559 6.604443 4.429059 4.369624 24 C 2.562535 8.546229 6.069024 4.898914 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313713 26 C 4.677401 10.844737 8.429404 7.301157 7.222659 27 C 6.056670 12.022088 9.446071 8.642535 8.556411 28 C 6.763770 12.233650 9.302721 9.136623 9.067805 29 C 6.318063 11.301185 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002970 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824113 5.459497 5.620210 6.150616 33 H 4.971036 6.043242 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877441 8.813481 7.142576 7.049908 39 H 6.740794 12.875204 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379264 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364400 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302696 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377375 15 C 4.510346 3.316505 2.958774 4.654580 12.075062 16 C 4.499631 3.864045 3.573965 5.583786 12.923920 17 C 5.218659 4.490831 4.566164 6.621071 13.709907 18 C 5.917942 4.712112 5.055647 6.865630 13.692081 19 C 5.901186 4.252342 4.626231 6.160211 12.928511 20 C 5.221906 3.514927 3.597802 5.056106 12.135393 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441837 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485798 9.432590 3.716299 4.831590 27 C 12.589933 11.710400 10.701851 4.858516 3.508415 28 C 13.006007 11.901084 11.008367 5.060242 2.592687 29 C 12.168573 10.899027 10.105392 4.217045 3.509945 30 C 10.799783 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316015 4.223669 3.700135 5.788187 13.147784 35 H 6.750843 5.610070 6.065018 7.792656 14.367209 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153795 8.852144 7.634793 3.342288 7.711077 38 H 11.109302 10.540501 9.402637 4.075717 5.629975 39 H 13.381467 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561477 4.855654 3.492996 41 H 10.215235 8.837861 8.121277 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365873 3.996328 3.598176 2.565737 1.398679 17 C 4.873909 5.004236 4.741152 3.836111 2.398280 18 C 5.270597 5.757741 5.121289 4.365739 2.801767 19 C 5.105585 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610278 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253673 27 C 12.753097 11.299508 9.337651 8.555292 9.451396 28 C 13.025695 11.746386 9.601144 8.841507 9.606337 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580815 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769641 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864992 6.519944 5.672734 6.812820 38 H 11.451686 9.805083 8.141225 7.339037 8.390524 39 H 13.615647 12.079046 10.215529 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716822 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668196 6.089955 5.494954 4.297066 23 C 6.443090 7.635039 8.235277 7.801058 6.666197 24 C 6.553112 7.636265 8.005425 7.403249 6.311127 25 C 7.860056 8.854174 9.104450 8.441199 7.427835 26 C 8.978166 10.009014 10.353545 9.760309 8.737642 27 C 10.205366 11.173339 11.427589 10.790030 9.824486 28 C 10.446540 11.313111 11.397084 10.665148 9.782320 29 C 9.509700 10.311774 10.280693 9.477071 8.637187 30 C 8.183617 9.042787 9.079131 8.294129 7.385329 31 C 11.806788 12.625488 12.648687 11.896910 11.066916 32 H 5.022105 5.272426 5.523196 5.428426 5.116998 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301784 8.500319 9.179466 8.815798 7.695210 38 H 9.019582 10.119007 10.601411 10.097364 9.031150 39 H 11.084438 12.076809 12.391913 11.797297 10.820098 40 H 9.928039 10.632412 10.461306 9.592837 8.845141 41 H 7.522081 8.312463 8.234555 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603142 6.249861 6.590048 7.960243 35 H 6.019941 7.085485 9.179680 8.917390 9.955670 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481354 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896028 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493389 13.745693 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413422 10.727878 9.359918 34 H 8.962735 10.244841 10.626512 9.803557 8.458160 35 H 11.200832 12.229446 12.146163 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293301 9.444734 9.557066 8.540296 7.252826 43 H 7.687931 8.939139 9.300262 8.493918 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354655 6.164886 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108708 38 H 4.578058 12.489751 9.224866 8.874747 11.476854 39 H 2.673830 14.627305 11.564000 11.055356 13.195023 40 H 2.675627 13.320213 11.360377 10.322324 11.135885 41 H 4.595037 10.901776 8.938426 7.911324 9.007736 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464789 10.376221 8.880182 43 H 3.312645 6.016611 7.648369 9.759154 9.028164 41 42 43 41 H 0.000000 42 H 6.517106 0.000000 43 H 6.661549 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988096458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1948 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000109 2 9 -0.000001391 0.000000833 0.000000606 3 9 0.000000137 -0.000000083 -0.000000065 4 8 -0.000000894 -0.000000018 -0.000000164 5 1 -0.000000921 0.000000165 0.000000038 6 7 -0.000001724 -0.000000526 -0.000000804 7 7 -0.000000893 -0.000000517 -0.000000612 8 7 -0.000001029 -0.000000455 -0.000000622 9 7 0.000000462 0.000000011 0.000000136 10 7 0.000002598 0.000000216 0.000000613 11 6 -0.000001361 -0.000000611 -0.000000762 12 6 -0.000001281 -0.000000545 -0.000000747 13 6 -0.000000456 -0.000000485 -0.000000578 14 6 -0.000000513 -0.000000206 -0.000000190 15 6 -0.000000599 0.000000228 -0.000000016 16 6 -0.000000943 0.000000349 0.000000257 17 6 -0.000000978 0.000000594 0.000000458 18 6 -0.000000683 0.000000635 0.000000489 19 6 -0.000000257 0.000000403 0.000000308 20 6 -0.000000218 0.000000065 0.000000105 21 6 -0.000000045 -0.000000038 -0.000000023 22 6 0.000000050 -0.000000081 -0.000000082 23 6 0.000000054 -0.000000000 0.000000043 24 6 0.000000542 0.000000045 0.000000014 25 6 0.000000941 0.000000043 0.000000221 26 6 0.000000972 0.000000073 0.000000242 27 6 0.000001405 0.000000073 0.000000302 28 6 0.000001798 0.000000158 0.000000447 29 6 0.000001788 0.000000134 0.000000384 30 6 0.000001347 0.000000130 0.000000318 31 6 0.000002243 0.000000176 0.000000496 32 1 -0.000001498 -0.000000556 -0.000000760 33 1 -0.000001458 -0.000000537 -0.000000755 34 1 -0.000001215 0.000000403 0.000000185 35 1 -0.000000665 0.000000821 0.000000688 36 1 0.000000258 -0.000000097 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000677 0.000000045 0.000000149 39 1 0.000001430 0.000000113 0.000000325 40 1 0.000002083 0.000000168 0.000000479 41 1 0.000001324 0.000000088 0.000000300 42 1 -0.000000245 -0.000000559 -0.000000562 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000018 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -6.18D-11 DEPred=-4.42D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.33859554D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06735 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.514865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344629 7.429108 1.436367 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981075 6 7 0 5.192517 6.072641 1.650328 7 7 0 4.919210 8.139600 2.530211 8 7 0 4.746492 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418044 1.456075 12 6 0 4.908887 5.969455 2.936382 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117066 2.295692 18 6 0 0.418752 9.513216 2.279193 19 6 0 1.253077 10.205478 3.141730 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344348 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087257 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752914 9.169318 12.548701 30 6 0 1.101226 8.693363 11.295447 31 6 0 0.208370 8.751775 14.903172 32 1 0 5.385811 7.880670 0.499114 33 1 0 4.813288 5.058849 3.509629 34 1 0 1.163275 6.319335 3.177522 35 1 0 -0.289957 10.011556 1.617429 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218440 5.359170 11.999967 39 1 0 0.597946 6.196832 14.217702 40 1 0 0.621755 10.233152 12.713739 41 1 0 1.244672 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811412 5.704891 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194135 12 C 5.538203 5.655093 4.998418 3.044362 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664724 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369620 24 C 2.562535 8.546218 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222645 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233633 9.302718 9.136623 9.067801 29 C 6.318064 11.301191 8.099754 8.410627 8.370158 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542899 10.547896 10.561477 10.485229 32 H 8.292512 5.824113 5.459485 5.620215 6.150621 33 H 4.971049 6.043232 5.590875 2.744238 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049886 39 H 6.740795 12.875150 10.471429 9.423186 9.320716 40 H 7.154150 11.660861 8.233939 9.044428 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218649 4.490831 4.566161 6.621065 13.709891 18 C 5.917928 4.712107 5.055641 6.865625 13.692065 19 C 5.901171 4.252334 4.626224 6.160208 12.928498 20 C 5.221895 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589953 11.710413 10.701870 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899013 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253563 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316014 4.223675 3.700137 5.788180 13.147772 35 H 6.750827 5.610064 6.065012 7.792651 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109337 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555001 5.821337 3.491205 40 H 12.672836 11.249681 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231226 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791064 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741152 3.836111 2.398280 18 C 5.270586 5.757730 5.121288 4.365739 2.801767 19 C 5.105571 5.599197 4.452156 3.868581 2.433042 20 C 4.557695 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590071 5.664525 4.791295 5.769107 25 C 10.383949 9.015171 6.985200 6.162139 7.046378 26 C 11.484797 9.975317 8.100353 7.294060 8.253661 27 C 12.753112 11.299531 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597436 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059818 6.716116 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519948 5.672734 6.812818 38 H 11.451716 9.805122 8.141261 7.339044 8.390510 39 H 13.615669 12.079077 10.215557 9.441068 10.381686 40 H 12.469079 11.495882 9.143130 8.436060 8.970733 41 H 10.032686 9.047158 6.716794 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403244 6.311124 25 C 7.860047 8.854163 9.104440 8.441192 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397071 10.665138 9.782313 29 C 9.509703 10.311778 10.280697 9.477072 8.637185 30 C 8.183623 9.042795 9.079139 8.294133 7.385329 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272422 5.523184 5.428411 5.116987 33 H 4.326177 5.477186 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500312 9.179460 8.815795 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084407 12.076768 12.391873 11.797271 10.820084 40 H 9.928051 10.632429 10.461322 9.592845 8.845141 41 H 7.522101 8.312491 8.234583 7.375514 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208654 8.652899 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179674 8.917382 9.955659 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973700 11.643837 33 H 9.498667 10.850603 11.413437 10.727880 9.359917 34 H 8.962711 10.244818 10.626502 9.803561 8.458166 35 H 11.200798 12.229412 12.146147 11.013159 9.865954 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557067 8.540279 7.252807 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354638 6.164872 7.358862 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108702 38 H 4.578058 12.489778 9.224909 8.874711 11.476805 39 H 2.673830 14.627325 11.564037 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322337 11.135907 41 H 4.595037 10.901752 8.938412 7.911345 9.007771 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057380 8.464826 10.376249 8.880152 43 H 3.312647 6.016619 7.648425 9.759199 9.028142 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661516 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990757224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000055 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1904 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000376 -0.000000044 -0.000000075 2 9 -0.000001358 0.000000841 0.000000605 3 9 0.000000117 -0.000000153 -0.000000126 4 8 -0.000000848 -0.000000115 -0.000000231 5 1 -0.000000947 0.000000187 0.000000016 6 7 -0.000001594 -0.000000597 -0.000000776 7 7 -0.000000970 -0.000000515 -0.000000709 8 7 -0.000000832 -0.000000594 -0.000000670 9 7 0.000000504 -0.000000012 0.000000017 10 7 0.000002594 0.000000216 0.000000603 11 6 -0.000001389 -0.000000467 -0.000000718 12 6 -0.000001476 -0.000000530 -0.000000726 13 6 -0.000000591 -0.000000470 -0.000000501 14 6 -0.000000488 -0.000000018 -0.000000188 15 6 -0.000000503 0.000000066 0.000000144 16 6 -0.000000953 0.000000424 0.000000203 17 6 -0.000001013 0.000000622 0.000000420 18 6 -0.000000609 0.000000593 0.000000509 19 6 -0.000000268 0.000000337 0.000000344 20 6 -0.000000236 0.000000238 0.000000110 21 6 -0.000000042 -0.000000122 -0.000000150 22 6 0.000000051 0.000000023 0.000000035 23 6 0.000000090 0.000000018 -0.000000007 24 6 0.000000455 0.000000002 0.000000198 25 6 0.000000958 0.000000085 0.000000192 26 6 0.000001002 0.000000070 0.000000180 27 6 0.000001414 0.000000136 0.000000341 28 6 0.000001811 0.000000127 0.000000370 29 6 0.000001751 0.000000146 0.000000420 30 6 0.000001344 0.000000052 0.000000283 31 6 0.000002235 0.000000195 0.000000564 32 1 -0.000001482 -0.000000566 -0.000000791 33 1 -0.000001467 -0.000000524 -0.000000731 34 1 -0.000001242 0.000000381 0.000000206 35 1 -0.000000708 0.000000812 0.000000694 36 1 0.000000254 -0.000000071 -0.000000040 37 1 -0.000000002 0.000000007 0.000000025 38 1 0.000000693 0.000000038 0.000000143 39 1 0.000001440 0.000000110 0.000000336 40 1 0.000002069 0.000000159 0.000000477 41 1 0.000001309 0.000000100 0.000000286 42 1 -0.000000192 -0.000000536 -0.000000577 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000021 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -8.64D-12 DEPred=-5.51D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.96230339D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00001 -0.00001 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00001 -0.00001 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00001 -0.00001 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00001 -0.00001 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08476 0.00000 0.00000 0.00007 0.00007 -3.08468 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00008 0.00008 0.06743 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.914144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190592 5.354110 7.722194 2 9 0 -0.344618 7.429145 1.436345 3 9 0 2.935302 10.161330 4.811834 4 8 0 2.705954 5.928595 5.037245 5 1 0 1.759608 5.737555 4.981064 6 7 0 5.192521 6.072610 1.650346 7 7 0 4.919220 8.139575 2.530216 8 7 0 4.746490 7.191459 3.479077 9 7 0 1.871246 7.726630 8.747199 10 7 0 -0.085114 9.145818 15.957060 11 6 0 5.184455 7.418013 1.456086 12 6 0 4.908881 5.969433 2.936399 13 6 0 4.399281 7.547553 4.832457 14 6 0 2.894552 7.320998 5.129489 15 6 0 2.003237 8.103137 4.109748 16 6 0 1.188528 7.401949 3.214825 17 6 0 0.434574 8.117095 2.295678 18 6 0 0.418773 9.513245 2.279183 19 6 0 1.253098 10.205498 3.141727 20 6 0 2.035544 9.495658 4.013516 21 6 0 2.541444 7.843364 6.467345 22 6 0 2.191617 7.121822 7.591968 23 6 0 1.765918 5.502190 9.344341 24 6 0 1.638466 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087339 6.426586 12.139286 27 6 0 0.738428 6.892053 13.397509 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752839 9.169308 12.548688 30 6 0 1.101146 8.693357 11.295431 31 6 0 0.208385 8.751765 14.903180 32 1 0 5.385833 7.880633 0.499124 33 1 0 4.813272 5.058830 3.509650 34 1 0 1.163267 6.319355 3.177507 35 1 0 -0.289930 10.011592 1.617417 36 1 0 2.551163 8.921211 6.593091 37 1 0 1.619571 4.619121 9.951749 38 1 0 1.218590 5.359181 11.999996 39 1 0 0.598100 6.196836 14.217737 40 1 0 0.621619 10.233136 12.713714 41 1 0 1.244528 9.382789 10.471185 42 1 0 4.654370 8.595579 4.973359 43 1 0 4.976516 6.932565 5.526993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639829 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283229 5.490776 3.725155 2.861207 3.645719 9 N 2.604125 7.645073 4.748377 4.206355 4.260594 10 N 9.347133 14.624139 11.591818 11.721046 11.640092 11 C 7.244793 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998427 3.044358 3.761960 13 C 4.247361 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337568 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408562 6.604443 4.429059 4.369625 24 C 2.562535 8.546233 6.069024 4.898914 4.877803 25 C 3.992491 9.772830 7.075509 6.358728 6.313714 26 C 4.677400 10.844748 8.429403 7.301157 7.222663 27 C 6.056669 12.022100 9.446070 8.642535 8.556414 28 C 6.763769 12.233655 9.302722 9.136623 9.067806 29 C 6.318063 11.301183 8.099764 8.410627 8.370153 30 C 5.010538 10.044403 6.896094 7.027390 7.002969 31 C 8.187781 13.542923 10.547902 10.561477 10.485235 32 H 8.292504 5.824113 5.459500 5.620209 6.150615 33 H 4.971033 6.043245 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069290 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877458 8.813479 7.142575 7.049913 39 H 6.740793 12.875219 10.471425 9.423185 9.320739 40 H 7.154149 11.660833 8.233955 9.044429 9.016604 41 H 4.968123 9.379255 5.957608 6.602645 6.610179 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433340 1.441873 4.663500 12.100455 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510348 3.316506 2.958774 4.654582 12.075064 16 C 4.499633 3.864045 3.573965 5.583788 12.923923 17 C 5.218662 4.490831 4.566164 6.621074 13.709912 18 C 5.917945 4.712113 5.055648 6.865632 13.692086 19 C 5.901189 4.252344 4.626233 6.160213 12.928515 20 C 5.221909 3.514929 3.597804 5.056107 12.135395 21 C 5.776441 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441834 7.958104 6.792552 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353174 2.437233 5.387201 26 C 11.269236 10.485794 9.432584 3.716299 4.831590 27 C 12.589927 11.710396 10.701846 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168574 10.899031 10.105395 4.217046 3.509945 30 C 10.799784 9.576709 8.754407 2.832155 4.831430 31 C 14.410312 13.253565 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573020 13.986982 34 H 4.316015 4.223667 3.700134 5.788189 13.147788 35 H 6.750847 5.610071 6.065019 7.792659 14.367215 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634791 3.342288 7.711076 38 H 11.109292 10.540493 9.402627 4.075716 5.629975 39 H 13.381459 12.611283 11.554966 5.821336 3.491206 40 H 12.672855 11.249712 10.561482 4.855655 3.492996 41 H 10.215240 8.837869 8.121283 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543453 11.802749 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198985 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270599 5.757744 5.121289 4.365739 2.801767 19 C 5.105588 5.599211 4.452158 3.868580 2.433043 20 C 4.557708 4.674453 3.170652 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512336 3.559484 2.568578 3.622750 23 C 8.808027 7.152500 5.610277 4.727246 5.849975 24 C 9.018853 7.590058 5.664517 4.791295 5.769112 25 C 10.383945 9.015158 6.985192 6.162139 7.046385 26 C 11.484775 9.975285 8.100325 7.294055 8.253676 27 C 12.753093 11.299501 9.337646 8.555291 9.451400 28 C 13.025695 11.746384 9.601143 8.841507 9.606339 29 C 12.072783 10.950251 8.687166 7.940258 8.597437 30 C 10.729056 9.580816 7.345787 6.566469 7.266097 31 C 14.400157 13.154463 10.974206 10.236583 10.960857 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059833 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629044 7.864989 6.519942 5.672734 6.812821 38 H 11.451678 9.805073 8.141215 7.339035 8.390529 39 H 13.615640 12.079037 10.215521 9.441063 10.381706 40 H 12.469106 11.495899 9.143156 8.436068 8.970730 41 H 10.032715 9.047181 6.716830 5.958798 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297067 23 C 6.443092 7.635041 8.235279 7.801059 6.666197 24 C 6.553115 7.636268 8.005428 7.403250 6.311128 25 C 7.860059 8.854178 9.104453 8.441201 7.427837 26 C 8.978173 10.009023 10.353554 9.760314 8.737645 27 C 10.205373 11.173348 11.427598 10.790036 9.824490 28 C 10.446544 11.313116 11.397089 10.665152 9.782322 29 C 9.509700 10.311773 10.280692 9.477071 8.637188 30 C 8.183616 9.042785 9.079129 8.294128 7.385329 31 C 11.806792 12.625493 12.648692 11.896914 11.066918 32 H 5.022105 5.272427 5.523199 5.428430 5.117001 33 H 4.326187 5.477198 6.377106 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301786 8.500321 9.179468 8.815799 7.695210 38 H 9.019592 10.119020 10.601422 10.097372 9.031153 39 H 11.084447 12.076822 12.391924 11.797304 10.820102 40 H 9.928037 10.632408 10.461302 9.592835 8.845141 41 H 7.522076 8.312455 8.234548 7.375492 6.506914 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624676 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361000 33 H 4.654331 5.272033 6.597466 7.208637 8.652880 34 H 3.878790 4.603143 6.249863 6.590051 7.960246 35 H 6.019941 7.085486 9.179682 8.917393 9.955674 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896027 7.091710 43 H 2.764669 3.472118 5.189032 5.367194 6.681808 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429897 2.452428 3.717026 32 H 12.493385 13.745690 13.970249 12.973717 11.643853 33 H 9.498629 10.850568 11.413418 10.727878 9.359918 34 H 8.962742 10.244848 10.626515 9.803557 8.458158 35 H 11.200842 12.229456 12.146168 11.013151 9.865941 36 H 6.255096 7.328274 7.317861 6.226128 4.926102 37 H 2.887130 4.220888 5.270252 5.310322 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293295 9.444728 9.557066 8.540300 7.252831 43 H 7.687921 8.939130 9.300258 8.493920 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831808 4.165772 0.000000 34 H 12.013319 5.238452 3.875793 0.000000 35 H 13.354661 6.164889 7.358877 4.263599 0.000000 36 H 8.635677 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203729 6.999240 10.108710 38 H 4.578058 12.489743 9.224854 8.874757 11.476868 39 H 2.673830 14.627299 11.563990 11.055365 13.195037 40 H 2.675627 13.320219 11.360379 10.322321 11.135879 41 H 4.595037 10.901783 8.938430 7.911319 9.007727 42 H 10.880833 4.589659 3.830964 4.538070 6.141135 43 H 10.675085 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550292 6.335734 4.961976 4.307476 0.000000 41 H 4.118248 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464779 10.376213 8.880190 43 H 3.312644 6.016608 7.648354 9.759142 9.028170 41 42 43 41 H 0.000000 42 H 6.517116 0.000000 43 H 6.661559 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987366246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000070 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2715 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1735 546. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000342 -0.000000034 -0.000000113 2 9 -0.000001395 0.000000834 0.000000608 3 9 0.000000148 -0.000000062 -0.000000045 4 8 -0.000000901 0.000000003 -0.000000151 5 1 -0.000000917 0.000000161 0.000000042 6 7 -0.000001749 -0.000000508 -0.000000819 7 7 -0.000000880 -0.000000526 -0.000000582 8 7 -0.000001069 -0.000000418 -0.000000609 9 7 0.000000454 0.000000017 0.000000159 10 7 0.000002601 0.000000214 0.000000610 11 6 -0.000001353 -0.000000646 -0.000000774 12 6 -0.000001244 -0.000000540 -0.000000747 13 6 -0.000000424 -0.000000492 -0.000000603 14 6 -0.000000517 -0.000000243 -0.000000193 15 6 -0.000000619 0.000000252 -0.000000050 16 6 -0.000000943 0.000000337 0.000000264 17 6 -0.000000969 0.000000593 0.000000470 18 6 -0.000000698 0.000000637 0.000000486 19 6 -0.000000261 0.000000418 0.000000293 20 6 -0.000000218 0.000000025 0.000000102 21 6 -0.000000046 -0.000000021 0.000000006 22 6 0.000000048 -0.000000104 -0.000000101 23 6 0.000000048 -0.000000005 0.000000049 24 6 0.000000564 0.000000052 -0.000000028 25 6 0.000000936 0.000000034 0.000000227 26 6 0.000000965 0.000000072 0.000000258 27 6 0.000001404 0.000000054 0.000000292 28 6 0.000001797 0.000000159 0.000000459 29 6 0.000001798 0.000000137 0.000000371 30 6 0.000001348 0.000000149 0.000000323 31 6 0.000002239 0.000000179 0.000000500 32 1 -0.000001501 -0.000000553 -0.000000755 33 1 -0.000001457 -0.000000543 -0.000000758 34 1 -0.000001209 0.000000408 0.000000182 35 1 -0.000000655 0.000000822 0.000000688 36 1 0.000000259 -0.000000101 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000673 0.000000047 0.000000150 39 1 0.000001427 0.000000115 0.000000323 40 1 0.000002086 0.000000171 0.000000480 41 1 0.000001327 0.000000085 0.000000303 42 1 -0.000000257 -0.000000564 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000026 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 5.46D-11 DEPred=-8.91D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.16772473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46145 0.53855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 -0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 D4 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0.00000 -3.12979 D41 2.00236 0.00000 0.00000 -0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 -0.00000 0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 -0.00000 0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 -0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 -0.00004 0.00000 -0.00004 -3.08472 D80 0.05722 -0.00000 -0.00004 0.00000 -0.00004 0.05719 D81 0.06743 -0.00000 -0.00004 0.00000 -0.00004 0.06739 D82 -3.07385 -0.00000 -0.00004 0.00000 -0.00004 -3.07389 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.684989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190608 5.354108 7.722199 2 9 0 -0.344624 7.429125 1.436357 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705966 5.928592 5.037249 5 1 0 1.759621 5.737548 4.981070 6 7 0 5.192519 6.072627 1.650336 7 7 0 4.919215 8.139589 2.530213 8 7 0 4.746491 7.191469 3.479072 9 7 0 1.871251 7.726628 8.747201 10 7 0 -0.085124 9.145825 15.957054 11 6 0 5.184448 7.418030 1.456080 12 6 0 4.908884 5.969445 2.936390 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109751 16 6 0 1.188528 7.401937 3.214831 17 6 0 0.434568 8.117079 2.295686 18 6 0 0.418762 9.513229 2.279188 19 6 0 1.253087 10.205487 3.141728 20 6 0 2.035537 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191626 7.121820 7.591971 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087295 6.426583 12.139277 27 6 0 0.738380 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752879 9.169313 12.548695 30 6 0 1.101189 8.693360 11.295440 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385821 7.880653 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319344 3.177515 35 1 0 -0.289945 10.011573 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218509 5.359175 11.999980 39 1 0 0.598017 6.196834 14.217718 40 1 0 0.621692 10.233144 12.713728 41 1 0 1.244606 9.382794 10.471201 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976525 6.932572 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624126 11.591814 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194133 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408555 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877800 25 C 3.992492 9.772820 7.075508 6.358728 6.313711 26 C 4.677401 10.844722 8.429405 7.301157 7.222653 27 C 6.056671 12.022073 9.446071 8.642535 8.556405 28 C 6.763770 12.233643 9.302720 9.136623 9.067803 29 C 6.318064 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542910 10.547898 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620212 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877418 8.813484 7.142576 7.049899 39 H 6.740794 12.875182 10.471427 9.423186 9.320727 40 H 7.154149 11.660848 8.233946 9.044429 9.016610 41 H 4.968123 9.379279 5.957600 6.602645 6.610189 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923915 17 C 5.218655 4.490831 4.566162 6.621069 13.709901 18 C 5.917935 4.712110 5.055644 6.865628 13.692075 19 C 5.901179 4.252338 4.626228 6.160210 12.928506 20 C 5.221902 3.514924 3.597800 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269251 10.485805 9.432599 3.716300 4.831590 27 C 12.589941 11.710405 10.701859 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899021 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223671 3.700135 5.788184 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367202 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153800 8.852146 7.634796 3.342288 7.711080 38 H 11.109316 10.540513 9.402651 4.075718 5.629974 39 H 13.381479 12.611297 11.554985 5.821336 3.491206 40 H 12.672845 11.249695 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152508 5.610281 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484787 9.975302 8.100340 7.294058 8.253668 27 C 12.753103 11.299517 9.337659 8.555293 9.451391 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345779 6.566467 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451698 9.805099 8.141240 7.339040 8.390518 39 H 13.615656 12.079059 10.215541 9.441066 10.381695 40 H 12.469091 11.495890 9.143142 8.436064 8.970732 41 H 10.032699 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635036 8.235275 7.801056 6.666196 24 C 6.553110 7.636262 8.005422 7.403247 6.311126 25 C 7.860053 8.854170 9.104446 8.441196 7.427833 26 C 8.978156 10.009002 10.353534 9.760301 8.737638 27 C 10.205357 11.173327 11.427578 10.790022 9.824482 28 C 10.446536 11.313106 11.397079 10.665144 9.782317 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625482 12.648682 11.896905 11.066913 32 H 5.022105 5.272424 5.523190 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019569 10.118989 10.601394 10.097354 9.031145 39 H 11.084426 12.076793 12.391897 11.797287 10.820092 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522090 8.312475 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272038 6.597476 7.208646 8.652890 34 H 3.878789 4.603140 6.249858 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643844 33 H 9.498650 10.850587 11.413428 10.727879 9.359918 34 H 8.962726 10.244832 10.626508 9.803559 8.458162 35 H 11.200819 12.229432 12.146157 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557066 8.540288 7.252818 43 H 7.687946 8.939153 9.300267 8.493914 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238456 3.875789 0.000000 35 H 13.354649 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203740 6.999235 10.108706 38 H 4.578058 12.489762 9.224884 8.874732 11.476834 39 H 2.673830 14.627313 11.564015 11.055343 13.195005 40 H 2.675628 13.320203 11.360374 10.322330 11.135895 41 H 4.595037 10.901766 8.938420 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464804 10.376233 8.880169 43 H 3.312646 6.016614 7.648392 9.759173 9.028155 41 42 43 41 H 0.000000 42 H 6.517090 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989205577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2073 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1123 479. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000360 -0.000000040 -0.000000103 2 9 -0.000001375 0.000000839 0.000000606 3 9 0.000000111 -0.000000130 -0.000000108 4 8 -0.000000875 -0.000000063 -0.000000197 5 1 -0.000000929 0.000000177 0.000000029 6 7 -0.000001666 -0.000000580 -0.000000764 7 7 -0.000000928 -0.000000494 -0.000000673 8 7 -0.000000931 -0.000000545 -0.000000654 9 7 0.000000483 0.000000002 0.000000083 10 7 0.000002594 0.000000220 0.000000621 11 6 -0.000001376 -0.000000522 -0.000000734 12 6 -0.000001372 -0.000000550 -0.000000746 13 6 -0.000000528 -0.000000473 -0.000000527 14 6 -0.000000502 -0.000000127 -0.000000186 15 6 -0.000000556 0.000000173 0.000000056 16 6 -0.000000952 0.000000384 0.000000228 17 6 -0.000000996 0.000000599 0.000000439 18 6 -0.000000646 0.000000620 0.000000498 19 6 -0.000000250 0.000000351 0.000000340 20 6 -0.000000213 0.000000166 0.000000116 21 6 -0.000000042 -0.000000075 -0.000000086 22 6 0.000000053 -0.000000030 -0.000000037 23 6 0.000000068 0.000000012 0.000000028 24 6 0.000000500 0.000000022 0.000000111 25 6 0.000000950 0.000000058 0.000000205 26 6 0.000000991 0.000000074 0.000000215 27 6 0.000001413 0.000000123 0.000000326 28 6 0.000001801 0.000000157 0.000000419 29 6 0.000001761 0.000000125 0.000000420 30 6 0.000001337 0.000000097 0.000000312 31 6 0.000002252 0.000000167 0.000000481 32 1 -0.000001489 -0.000000559 -0.000000779 33 1 -0.000001461 -0.000000520 -0.000000749 34 1 -0.000001228 0.000000390 0.000000195 35 1 -0.000000689 0.000000819 0.000000687 36 1 0.000000256 -0.000000086 -0.000000043 37 1 -0.000000001 0.000000017 0.000000020 38 1 0.000000688 0.000000040 0.000000147 39 1 0.000001440 0.000000111 0.000000328 40 1 0.000002074 0.000000156 0.000000473 41 1 0.000001313 0.000000095 0.000000288 42 1 -0.000000219 -0.000000547 -0.000000571 43 1 -0.000000500 -0.000000651 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -6.82D-12 DEPred=-8.68D-12 R= 7.85D-01 Trust test= 7.85D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.70161808D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 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A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 -0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08472 0.00000 0.00000 0.00004 0.00004 -3.08468 D80 0.05719 0.00000 0.00000 0.00004 0.00004 0.05723 D81 0.06739 0.00000 0.00000 0.00004 0.00004 0.06743 D82 -3.07389 0.00000 0.00000 0.00004 0.00004 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-2.749687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190591 5.354110 7.722194 2 9 0 -0.344615 7.429145 1.436342 3 9 0 2.935302 10.161329 4.811834 4 8 0 2.705952 5.928595 5.037246 5 1 0 1.759606 5.737555 4.981064 6 7 0 5.192520 6.072611 1.650346 7 7 0 4.919220 8.139576 2.530218 8 7 0 4.746490 7.191459 3.479077 9 7 0 1.871245 7.726630 8.747200 10 7 0 -0.085111 9.145817 15.957061 11 6 0 5.184455 7.418014 1.456087 12 6 0 4.908880 5.969433 2.936398 13 6 0 4.399280 7.547552 4.832458 14 6 0 2.894550 7.320998 5.129489 15 6 0 2.003236 8.103137 4.109748 16 6 0 1.188529 7.401949 3.214823 17 6 0 0.434576 8.117095 2.295675 18 6 0 0.418775 9.513245 2.279180 19 6 0 1.253100 10.205498 3.141724 20 6 0 2.035544 9.495658 4.013515 21 6 0 2.541442 7.843364 6.467345 22 6 0 2.191615 7.121822 7.591968 23 6 0 1.765917 5.502190 9.344341 24 6 0 1.638465 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087342 6.426586 12.139287 27 6 0 0.738431 6.892053 13.397510 28 6 0 0.569002 8.267551 13.606995 29 6 0 0.752837 9.169308 12.548689 30 6 0 1.101144 8.693357 11.295431 31 6 0 0.208386 8.751764 14.903181 32 1 0 5.385834 7.880635 0.499126 33 1 0 4.813270 5.058830 3.509649 34 1 0 1.163268 6.319355 3.177506 35 1 0 -0.289926 10.011592 1.617413 36 1 0 2.551162 8.921211 6.593090 37 1 0 1.619569 4.619121 9.951749 38 1 0 1.218594 5.359181 11.999997 39 1 0 0.598106 6.196837 14.217739 40 1 0 0.621616 10.233135 12.713714 41 1 0 1.244524 9.382789 10.471184 42 1 0 4.654369 8.595578 4.973361 43 1 0 4.976514 6.932564 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811400 5.704897 5.639828 4.204147 4.794877 7 N 6.493140 5.423029 3.637195 4.009013 4.664709 8 N 5.283229 5.490775 3.725154 2.861208 3.645719 9 N 2.604125 7.645075 4.748377 4.206355 4.260593 10 N 9.347133 14.624144 11.591818 11.721046 11.640092 11 C 7.244793 5.529117 4.883186 4.602831 5.194131 12 C 5.538191 5.655098 4.998426 3.044359 3.761961 13 C 4.247361 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664731 4.185788 2.866172 2.986578 23 C 1.683341 8.408564 6.604443 4.429058 4.369625 24 C 2.562535 8.546235 6.069024 4.898914 4.877803 25 C 3.992491 9.772833 7.075509 6.358727 6.313714 26 C 4.677400 10.844753 8.429403 7.301156 7.222663 27 C 6.056669 12.022104 9.446070 8.642535 8.556414 28 C 6.763769 12.233659 9.302722 9.136623 9.067806 29 C 6.318063 11.301186 8.099764 8.410627 8.370152 30 C 5.010538 10.044406 6.896094 7.027390 7.002969 31 C 8.187781 13.542927 10.547902 10.561477 10.485235 32 H 8.292504 5.824111 5.459499 5.620210 6.150617 33 H 4.971034 6.043242 5.590881 2.744236 3.456963 34 H 4.758286 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179674 7.672415 5.200701 5.096883 38 H 4.386844 10.877462 8.813479 7.142575 7.049914 39 H 6.740793 12.875224 10.471425 9.423185 9.320739 40 H 7.154149 11.660836 8.233955 9.044429 9.016604 41 H 4.968123 9.379257 5.957609 6.602645 6.610178 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882241 6.730114 3.886249 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936248 6.025492 0.000000 10 N 15.555709 14.364399 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510346 3.316505 2.958774 4.654583 12.075066 16 C 4.499630 3.864044 3.573964 5.583790 12.923926 17 C 5.218658 4.490830 4.566163 6.621076 13.709916 18 C 5.917941 4.712111 5.055646 6.865635 13.692090 19 C 5.901186 4.252342 4.626231 6.160215 12.928518 20 C 5.221907 3.514927 3.597802 5.056108 12.135397 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441834 7.958103 6.792552 2.305603 7.773699 24 C 8.859976 8.015752 6.988504 1.337404 6.858202 25 C 10.282699 9.326120 8.353174 2.437233 5.387201 26 C 11.269236 10.485792 9.432583 3.716299 4.831590 27 C 12.589927 11.710395 10.701845 4.858515 3.508415 28 C 13.006005 11.901083 11.008365 5.060242 2.592687 29 C 12.168574 10.899030 10.105394 4.217046 3.509945 30 C 10.799784 9.576709 8.754406 2.832155 4.831430 31 C 14.410312 13.253564 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573021 13.986982 34 H 4.316014 4.223667 3.700134 5.788190 13.147790 35 H 6.750842 5.610068 6.065017 7.792662 14.367221 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153792 8.852142 7.634791 3.342288 7.711076 38 H 11.109292 10.540491 9.402625 4.075716 5.629975 39 H 13.381459 12.611281 11.554965 5.821336 3.491206 40 H 12.672855 11.249711 10.561482 4.855655 3.492996 41 H 10.215241 8.837868 8.121284 2.471389 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975270 43 H 3.976754 3.231227 2.076993 4.543453 11.802748 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365872 3.996327 3.598175 2.565737 1.398679 17 C 4.873908 5.004235 4.741152 3.836111 2.398280 18 C 5.270595 5.757741 5.121288 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559483 2.568578 3.622751 23 C 8.808027 7.152500 5.610276 4.727246 5.849976 24 C 9.018852 7.590058 5.664516 4.791295 5.769113 25 C 10.383944 9.015158 6.985192 6.162139 7.046386 26 C 11.484774 9.975285 8.100324 7.294055 8.253677 27 C 12.753092 11.299501 9.337644 8.555291 9.451401 28 C 13.025694 11.746384 9.601142 8.841507 9.606340 29 C 12.072783 10.950252 8.687165 7.940259 8.597438 30 C 10.729055 9.580817 7.345787 6.566469 7.266098 31 C 14.400156 13.154463 10.974205 10.236583 10.960858 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059829 6.716127 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629044 7.864989 6.519942 5.672733 6.812822 38 H 11.451677 9.805072 8.141213 7.339035 8.390530 39 H 13.615639 12.079036 10.215520 9.441063 10.381708 40 H 12.469105 11.495899 9.143156 8.436068 8.970731 41 H 10.032715 9.047182 6.716830 5.958798 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499339 5.668198 6.089958 5.494956 4.297067 23 C 6.443093 7.635043 8.235281 7.801061 6.666198 24 C 6.553116 7.636270 8.005430 7.403252 6.311130 25 C 7.860061 8.854181 9.104457 8.441204 7.427838 26 C 8.978175 10.009027 10.353558 9.760317 8.737647 27 C 10.205375 11.173351 11.427602 10.790039 9.824491 28 C 10.446546 11.313119 11.397093 10.665155 9.782324 29 C 9.509702 10.311776 10.280696 9.477074 8.637189 30 C 8.183618 9.042787 9.079132 8.294131 7.385330 31 C 11.806794 12.625497 12.648697 11.896917 11.066920 32 H 5.022104 5.272425 5.523195 5.428426 5.116998 33 H 4.326184 5.477196 6.377103 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301787 8.500323 9.179470 8.815801 7.695211 38 H 9.019595 10.119023 10.601427 10.097375 9.031155 39 H 11.084450 12.076826 12.391929 11.797308 10.820103 40 H 9.928038 10.632410 10.461305 9.592838 8.845142 41 H 7.522077 8.312457 8.234550 7.375494 6.506916 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798976 2.478794 1.402549 31 C 8.799526 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361000 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878790 4.603144 6.249865 6.590052 7.960248 35 H 6.019942 7.085488 9.179686 8.917397 9.955678 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944402 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885127 6.084215 5.896026 7.091708 43 H 2.764669 3.472117 5.189031 5.367193 6.681807 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745689 13.970248 12.973716 11.643852 33 H 9.498629 10.850568 11.413418 10.727879 9.359919 34 H 8.962745 10.244850 10.626517 9.803558 8.458159 35 H 11.200847 12.229462 12.146173 11.013156 9.865945 36 H 6.255096 7.328274 7.317861 6.226128 4.926102 37 H 2.887130 4.220888 5.270252 5.310322 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293293 9.444726 9.557064 8.540299 7.252830 43 H 7.687919 8.939128 9.300257 8.493920 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831808 4.165772 0.000000 34 H 12.013321 5.238452 3.875791 0.000000 35 H 13.354667 6.164884 7.358873 4.263599 0.000000 36 H 8.635677 6.801071 5.435323 4.512441 5.832502 37 H 6.602034 10.685238 7.203730 6.999242 10.108713 38 H 4.578058 12.489742 9.224854 8.874759 11.476874 39 H 2.673830 14.627298 11.563990 11.055368 13.195044 40 H 2.675627 13.320218 11.360380 10.322322 11.135884 41 H 4.595037 10.901783 8.938431 7.911319 9.007730 42 H 10.880831 4.589659 3.830965 4.538069 6.141135 43 H 10.675084 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550293 6.335734 4.961976 4.307476 0.000000 41 H 4.118248 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057377 8.464776 10.376211 8.880189 43 H 3.312645 6.016607 7.648351 9.759139 9.028171 41 42 43 41 H 0.000000 42 H 6.517116 0.000000 43 H 6.661560 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987564435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1978 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000353 -0.000000034 -0.000000095 2 9 -0.000001387 0.000000836 0.000000608 3 9 0.000000148 -0.000000078 -0.000000062 4 8 -0.000000885 -0.000000024 -0.000000169 5 1 -0.000000929 0.000000165 0.000000035 6 7 -0.000001706 -0.000000518 -0.000000822 7 7 -0.000000903 -0.000000535 -0.000000608 8 7 -0.000001010 -0.000000451 -0.000000617 9 7 0.000000467 0.000000014 0.000000120 10 7 0.000002600 0.000000212 0.000000604 11 6 -0.000001363 -0.000000613 -0.000000762 12 6 -0.000001305 -0.000000527 -0.000000740 13 6 -0.000000462 -0.000000487 -0.000000585 14 6 -0.000000509 -0.000000185 -0.000000196 15 6 -0.000000592 0.000000193 -0.000000002 16 6 -0.000000944 0.000000359 0.000000252 17 6 -0.000000975 0.000000610 0.000000459 18 6 -0.000000675 0.000000622 0.000000492 19 6 -0.000000276 0.000000408 0.000000291 20 6 -0.000000227 0.000000069 0.000000108 21 6 -0.000000045 -0.000000046 -0.000000032 22 6 0.000000049 -0.000000078 -0.000000061 23 6 0.000000063 -0.000000004 0.000000029 24 6 0.000000532 0.000000036 0.000000023 25 6 0.000000945 0.000000049 0.000000217 26 6 0.000000972 0.000000068 0.000000243 27 6 0.000001406 0.000000073 0.000000302 28 6 0.000001799 0.000000147 0.000000446 29 6 0.000001788 0.000000138 0.000000380 30 6 0.000001350 0.000000129 0.000000308 31 6 0.000002238 0.000000186 0.000000522 32 1 -0.000001497 -0.000000557 -0.000000762 33 1 -0.000001460 -0.000000545 -0.000000748 34 1 -0.000001218 0.000000404 0.000000187 35 1 -0.000000665 0.000000819 0.000000694 36 1 0.000000257 -0.000000092 -0.000000046 37 1 -0.000000000 0.000000031 0.000000013 38 1 0.000000677 0.000000044 0.000000147 39 1 0.000001430 0.000000112 0.000000324 40 1 0.000002084 0.000000171 0.000000480 41 1 0.000001324 0.000000088 0.000000301 42 1 -0.000000240 -0.000000557 -0.000000562 43 1 -0.000000500 -0.000000653 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000731 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 0.000000016 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.00D-11 DEPred=-2.75D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.47922062D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00006 -0.00006 -3.08474 D80 0.05723 -0.00000 0.00000 -0.00006 -0.00006 0.05717 D81 0.06743 -0.00000 0.00000 -0.00006 -0.00006 0.06737 D82 -3.07385 -0.00000 0.00000 -0.00006 -0.00006 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.237062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190613 5.354107 7.722201 2 9 0 -0.344625 7.429117 1.436359 3 9 0 2.935291 10.161327 4.811831 4 8 0 2.705969 5.928591 5.037250 5 1 0 1.759625 5.737545 4.981073 6 7 0 5.192517 6.072635 1.650332 7 7 0 4.919213 8.139595 2.530213 8 7 0 4.746491 7.191473 3.479070 9 7 0 1.871252 7.726627 8.747201 10 7 0 -0.085126 9.145827 15.957053 11 6 0 5.184445 7.418038 1.456078 12 6 0 4.908885 5.969450 2.936386 13 6 0 4.399285 7.547560 4.832454 14 6 0 2.894559 7.320995 5.129491 15 6 0 2.003235 8.103128 4.109752 16 6 0 1.188528 7.401933 3.214833 17 6 0 0.434567 8.117073 2.295687 18 6 0 0.418759 9.513223 2.279188 19 6 0 1.253083 10.205483 3.141727 20 6 0 2.035535 9.495649 4.013516 21 6 0 2.541451 7.843361 6.467348 22 6 0 2.191628 7.121819 7.591972 23 6 0 1.765934 5.502187 9.344346 24 6 0 1.638473 6.848871 9.729041 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087279 6.426582 12.139274 27 6 0 0.738363 6.892052 13.397494 28 6 0 0.568995 8.267556 13.606991 29 6 0 0.752895 9.169315 12.548699 30 6 0 1.101205 8.693362 11.295443 31 6 0 0.208375 8.751772 14.903175 32 1 0 5.385817 7.880663 0.499118 33 1 0 4.813282 5.058844 3.509633 34 1 0 1.163273 6.319339 3.177518 35 1 0 -0.289948 10.011565 1.617422 36 1 0 2.551166 8.921208 6.593092 37 1 0 1.619595 4.619118 9.951755 38 1 0 1.218479 5.359172 11.999975 39 1 0 0.597986 6.196833 14.217712 40 1 0 0.621720 10.233148 12.713733 41 1 0 1.244635 9.382796 10.471207 42 1 0 4.654368 8.595587 4.973359 43 1 0 4.976527 6.932573 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455814 4.580467 0.967069 0.000000 6 N 6.811410 5.704890 5.639819 4.204151 4.794879 7 N 6.493145 5.423032 3.637187 4.009017 4.664713 8 N 5.283236 5.490774 3.725148 2.861210 3.645721 9 N 2.604125 7.645066 4.748377 4.206355 4.260590 10 N 9.347135 14.624123 11.591813 11.721046 11.640088 11 C 7.244800 5.529116 4.883176 4.602835 5.194135 12 C 5.538201 5.655092 4.998420 3.044362 3.761962 13 C 4.247365 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493179 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986575 23 C 1.683341 8.408554 6.604443 4.429059 4.369621 24 C 2.562535 8.546223 6.069024 4.898914 4.877799 25 C 3.992492 9.772818 7.075508 6.358728 6.313709 26 C 4.677402 10.844713 8.429406 7.301157 7.222650 27 C 6.056671 12.022065 9.446071 8.642535 8.556402 28 C 6.763771 12.233641 9.302719 9.136623 9.067802 29 C 6.318064 11.301191 8.099756 8.410627 8.370156 30 C 5.010538 10.044415 6.896087 7.027390 7.002974 31 C 8.187783 13.542908 10.547897 10.561477 10.485230 32 H 8.292511 5.824111 5.459487 5.620215 6.150621 33 H 4.971046 6.043233 5.590877 2.744238 3.456963 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096879 38 H 4.386847 10.877405 8.813486 7.142576 7.049893 39 H 6.740795 12.875171 10.471428 9.423185 9.320722 40 H 7.154150 11.660856 8.233943 9.044429 9.016613 41 H 4.968123 9.379290 5.957597 6.602644 6.610192 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882247 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936248 6.025495 0.000000 10 N 15.555716 14.364398 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788259 14.302702 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654579 12.075057 16 C 4.499625 3.864047 3.573963 5.583783 12.923913 17 C 5.218649 4.490830 4.566160 6.621068 13.709899 18 C 5.917928 4.712107 5.055641 6.865629 13.692073 19 C 5.901172 4.252334 4.626224 6.160211 12.928505 20 C 5.221897 3.514921 3.597797 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441845 7.958108 6.792560 2.305603 7.773701 24 C 8.859984 8.015755 6.988511 1.337404 6.858202 25 C 10.282707 9.326122 8.353180 2.437233 5.387201 26 C 11.269258 10.485808 9.432604 3.716300 4.831590 27 C 12.589947 11.710408 10.701863 4.858516 3.508415 28 C 13.006012 11.901083 11.008370 5.060241 2.592687 29 C 12.168569 10.899017 10.105386 4.217043 3.509945 30 C 10.799779 9.576695 8.754397 2.832152 4.831430 31 C 14.410319 13.253563 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573030 13.986997 34 H 4.316013 4.223673 3.700135 5.788183 13.147778 35 H 6.750828 5.610063 6.065011 7.792655 14.367201 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153803 8.852148 7.634798 3.342289 7.711081 38 H 11.109326 10.540520 9.402660 4.075719 5.629974 39 H 13.381487 12.611302 11.554991 5.821337 3.491205 40 H 12.672841 11.249688 10.561464 4.855651 3.492996 41 H 10.215223 8.837842 8.121260 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543462 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365871 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741152 3.836111 2.398280 18 C 5.270586 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557696 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833292 5.512342 3.559486 2.568578 3.622749 23 C 8.808035 7.152512 5.610282 4.727246 5.849973 24 C 9.018857 7.590068 5.664522 4.791295 5.769109 25 C 10.383948 9.015168 6.985198 6.162139 7.046380 26 C 11.484791 9.975309 8.100346 7.294058 8.253666 27 C 12.753106 11.299524 9.337663 8.555293 9.451389 28 C 13.025696 11.746393 9.601147 8.841506 9.606333 29 C 12.072772 10.950248 8.687156 7.940255 8.597437 30 C 10.729045 9.580812 7.345776 6.566466 7.266099 31 C 14.400157 13.154472 10.974210 10.236581 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510024 3.769638 3.836550 2.794793 2.180940 35 H 6.059818 6.716116 6.196503 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629052 7.865001 6.519946 5.672733 6.812819 38 H 11.451706 9.805110 8.141249 7.339042 8.390515 39 H 13.615662 12.079067 10.215547 9.441067 10.381692 40 H 12.469085 11.495887 9.143136 8.436062 8.970733 41 H 10.032693 9.047164 6.716803 5.958791 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499335 5.668194 6.089955 5.494954 4.297066 23 C 6.443087 7.635035 8.235275 7.801057 6.666196 24 C 6.553108 7.636261 8.005422 7.403247 6.311126 25 C 7.860052 8.854169 9.104445 8.441196 7.427833 26 C 8.978151 10.008996 10.353529 9.760298 8.737637 27 C 10.205352 11.173321 11.427573 10.790019 9.824480 28 C 10.446534 11.313104 11.397078 10.665144 9.782316 29 C 9.509704 10.311779 10.280699 9.477074 8.637187 30 C 8.183622 9.042794 9.079139 8.294134 7.385330 31 C 11.806782 12.625480 12.648680 11.896904 11.066911 32 H 5.022104 5.272421 5.523184 5.428412 5.116988 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692595 37 H 7.301781 8.500315 9.179464 8.815797 7.695209 38 H 9.019561 10.118979 10.601386 10.097349 9.031142 39 H 11.084419 12.076784 12.391889 11.797282 10.820089 40 H 9.928049 10.632426 10.461320 9.592845 8.845142 41 H 7.522096 8.312484 8.234577 7.375510 6.506921 42 H 4.065621 5.020520 5.103038 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361002 33 H 4.654334 5.272041 6.597481 7.208650 8.652895 34 H 3.878788 4.603139 6.249857 6.590044 7.960238 35 H 6.019942 7.085485 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084218 5.896029 7.091711 43 H 2.764672 3.472124 5.189042 5.367204 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493399 13.745701 13.970247 12.973703 11.643840 33 H 9.498658 10.850595 11.413433 10.727880 9.359918 34 H 8.962720 10.244827 10.626506 9.803561 8.458165 35 H 11.200813 12.229427 12.146156 11.013160 9.865954 36 H 6.255099 7.328276 7.317859 6.226121 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293314 9.444744 9.557066 8.540283 7.252812 43 H 7.687955 8.939161 9.300270 8.493912 7.168934 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013309 5.238457 3.875786 0.000000 35 H 13.354648 6.164872 7.358862 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512440 5.832503 37 H 6.602040 10.685245 7.203745 6.999234 10.108706 38 H 4.578058 12.489769 9.224896 8.874724 11.476824 39 H 2.673830 14.627318 11.564026 11.055336 13.194995 40 H 2.675628 13.320196 11.360372 10.322334 11.135904 41 H 4.595037 10.901759 8.938418 7.911339 9.007763 42 H 10.880832 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057379 8.464813 10.376238 8.880161 43 H 3.312647 6.016616 7.648406 9.759184 9.028149 41 42 43 41 H 0.000000 42 H 6.517079 0.000000 43 H 6.661527 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990073393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1982. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3370 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1693. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000375 -0.000000042 -0.000000078 2 9 -0.000001359 0.000000841 0.000000604 3 9 0.000000120 -0.000000150 -0.000000122 4 8 -0.000000849 -0.000000117 -0.000000231 5 1 -0.000000946 0.000000187 0.000000017 6 7 -0.000001596 -0.000000593 -0.000000780 7 7 -0.000000971 -0.000000516 -0.000000701 8 7 -0.000000833 -0.000000586 -0.000000677 9 7 0.000000504 -0.000000011 0.000000017 10 7 0.000002595 0.000000216 0.000000604 11 6 -0.000001389 -0.000000471 -0.000000719 12 6 -0.000001477 -0.000000533 -0.000000717 13 6 -0.000000586 -0.000000472 -0.000000509 14 6 -0.000000490 -0.000000019 -0.000000186 15 6 -0.000000505 0.000000069 0.000000141 16 6 -0.000000953 0.000000423 0.000000203 17 6 -0.000001014 0.000000622 0.000000422 18 6 -0.000000610 0.000000596 0.000000509 19 6 -0.000000267 0.000000335 0.000000346 20 6 -0.000000237 0.000000234 0.000000106 21 6 -0.000000043 -0.000000120 -0.000000148 22 6 0.000000051 0.000000021 0.000000032 23 6 0.000000091 0.000000018 -0.000000006 24 6 0.000000458 0.000000001 0.000000197 25 6 0.000000956 0.000000084 0.000000193 26 6 0.000001000 0.000000069 0.000000184 27 6 0.000001412 0.000000142 0.000000341 28 6 0.000001811 0.000000127 0.000000373 29 6 0.000001752 0.000000140 0.000000426 30 6 0.000001345 0.000000055 0.000000286 31 6 0.000002238 0.000000190 0.000000552 32 1 -0.000001483 -0.000000565 -0.000000791 33 1 -0.000001467 -0.000000524 -0.000000733 34 1 -0.000001242 0.000000381 0.000000206 35 1 -0.000000708 0.000000813 0.000000693 36 1 0.000000254 -0.000000072 -0.000000039 37 1 -0.000000003 0.000000007 0.000000026 38 1 0.000000692 0.000000037 0.000000142 39 1 0.000001439 0.000000109 0.000000335 40 1 0.000002071 0.000000158 0.000000477 41 1 0.000001310 0.000000100 0.000000286 42 1 -0.000000193 -0.000000537 -0.000000577 43 1 -0.000000505 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000020 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.36D-12 DEPred=-5.24D-12 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.51446827D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 0.00006 0.00006 -3.08467 D80 0.05717 0.00000 0.00000 0.00006 0.00006 0.05723 D81 0.06737 0.00000 0.00000 0.00007 0.00007 0.06744 D82 -3.07391 0.00000 0.00000 0.00006 0.00006 -3.07384 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.658909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190588 5.354110 7.722193 2 9 0 -0.344615 7.429149 1.436341 3 9 0 2.935303 10.161330 4.811834 4 8 0 2.705950 5.928595 5.037245 5 1 0 1.759604 5.737557 4.981063 6 7 0 5.192521 6.072608 1.650347 7 7 0 4.919221 8.139573 2.530218 8 7 0 4.746490 7.191457 3.479078 9 7 0 1.871244 7.726630 8.747199 10 7 0 -0.085110 9.145816 15.957062 11 6 0 5.184456 7.418011 1.456088 12 6 0 4.908879 5.969431 2.936400 13 6 0 4.399279 7.547552 4.832459 14 6 0 2.894550 7.320998 5.129489 15 6 0 2.003236 8.103138 4.109747 16 6 0 1.188529 7.401951 3.214822 17 6 0 0.434577 8.117098 2.295675 18 6 0 0.418777 9.513248 2.279180 19 6 0 1.253102 10.205500 3.141725 20 6 0 2.035545 9.495659 4.013515 21 6 0 2.541441 7.843364 6.467345 22 6 0 2.191614 7.121822 7.591968 23 6 0 1.765915 5.502190 9.344341 24 6 0 1.638464 6.848873 9.729038 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087349 6.426586 12.139289 27 6 0 0.738439 6.892053 13.397512 28 6 0 0.569002 8.267550 13.606996 29 6 0 0.752830 9.169307 12.548687 30 6 0 1.101137 8.693356 11.295430 31 6 0 0.208387 8.751764 14.903182 32 1 0 5.385836 7.880630 0.499126 33 1 0 4.813269 5.058828 3.509651 34 1 0 1.163267 6.319357 3.177504 35 1 0 -0.289925 10.011596 1.617413 36 1 0 2.551162 8.921211 6.593090 37 1 0 1.619566 4.619121 9.951748 38 1 0 1.218608 5.359182 12.000000 39 1 0 0.598119 6.196837 14.217741 40 1 0 0.621603 10.233134 12.713712 41 1 0 1.244511 9.382788 10.471182 42 1 0 4.654369 8.595577 4.973361 43 1 0 4.976513 6.932563 5.526995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455814 4.580467 0.967069 0.000000 6 N 6.811399 5.704899 5.639829 4.204147 4.794876 7 N 6.493139 5.423028 3.637197 4.009012 4.664708 8 N 5.283229 5.490775 3.725155 2.861207 3.645719 9 N 2.604125 7.645075 4.748377 4.206355 4.260594 10 N 9.347133 14.624145 11.591819 11.721046 11.640092 11 C 7.244792 5.529118 4.883188 4.602830 5.194130 12 C 5.538190 5.655100 4.998427 3.044358 3.761960 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832580 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408565 6.604443 4.429058 4.369626 24 C 2.562535 8.546236 6.069024 4.898914 4.877804 25 C 3.992491 9.772834 7.075509 6.358727 6.313714 26 C 4.677400 10.844756 8.429403 7.301156 7.222665 27 C 6.056669 12.022108 9.446070 8.642535 8.556416 28 C 6.763769 12.233660 9.302723 9.136623 9.067806 29 C 6.318063 11.301185 8.099765 8.410627 8.370152 30 C 5.010538 10.044404 6.896095 7.027390 7.002968 31 C 8.187781 13.542929 10.547902 10.561477 10.485235 32 H 8.292503 5.824111 5.459501 5.620209 6.150616 33 H 4.971032 6.043244 5.590882 2.744236 3.456963 34 H 4.758287 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416028 9.179675 7.672415 5.200701 5.096884 38 H 4.386844 10.877468 8.813478 7.142575 7.049916 39 H 6.740793 12.875230 10.471424 9.423185 9.320741 40 H 7.154149 11.660832 8.233956 9.044429 9.016603 41 H 4.968123 9.379252 5.957610 6.602645 6.610177 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730115 3.886249 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025491 0.000000 10 N 15.555709 14.364400 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788252 14.302692 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510348 3.316505 2.958774 4.654583 12.075066 16 C 4.499632 3.864044 3.573965 5.583790 12.923927 17 C 5.218661 4.490830 4.566163 6.621076 13.709917 18 C 5.917944 4.712112 5.055647 6.865635 13.692091 19 C 5.901189 4.252344 4.626232 6.160215 12.928519 20 C 5.221909 3.514929 3.597804 5.056108 12.135398 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441832 7.958103 6.792551 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326120 8.353173 2.437233 5.387201 26 C 11.269233 10.485791 9.432581 3.716299 4.831590 27 C 12.589925 11.710394 10.701843 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168575 10.899032 10.105395 4.217046 3.509945 30 C 10.799785 9.576710 8.754408 2.832155 4.831430 31 C 14.410311 13.253564 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573020 13.986980 34 H 4.316014 4.223666 3.700134 5.788191 13.147791 35 H 6.750845 5.610069 6.065018 7.792662 14.367222 36 H 6.286655 4.767137 4.184326 2.555288 9.730588 37 H 9.153791 8.852142 7.634790 3.342288 7.711075 38 H 11.109287 10.540488 9.402621 4.075715 5.629975 39 H 13.381455 12.611279 11.554961 5.821335 3.491206 40 H 12.672857 11.249714 10.561484 4.855655 3.492996 41 H 10.215243 8.837872 8.121287 2.471390 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975271 43 H 3.976754 3.231227 2.076993 4.543452 11.802746 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996328 3.598175 2.565737 1.398679 17 C 4.873909 5.004237 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121288 4.365739 2.801767 19 C 5.105587 5.599210 4.452157 3.868580 2.433043 20 C 4.557708 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833290 5.512336 3.559483 2.568578 3.622751 23 C 8.808026 7.152499 5.610275 4.727246 5.849976 24 C 9.018852 7.590057 5.664516 4.791295 5.769113 25 C 10.383944 9.015156 6.985191 6.162139 7.046386 26 C 11.484772 9.975281 8.100321 7.294055 8.253678 27 C 12.753090 11.299498 9.337642 8.555291 9.451402 28 C 13.025694 11.746382 9.601142 8.841507 9.606341 29 C 12.072784 10.950252 8.687167 7.940259 8.597438 30 C 10.729057 9.580817 7.345788 6.566470 7.266098 31 C 14.400156 13.154462 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510020 3.769641 3.836549 2.794793 2.180940 35 H 6.059831 6.716129 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671415 37 H 9.629043 7.864987 6.519941 5.672733 6.812822 38 H 11.451673 9.805067 8.141209 7.339034 8.390532 39 H 13.615637 12.079033 10.215517 9.441063 10.381709 40 H 12.469108 11.495901 9.143158 8.436069 8.970730 41 H 10.032718 9.047184 6.716833 5.958799 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499339 5.668199 6.089958 5.494956 4.297067 23 C 6.443094 7.635044 8.235282 7.801061 6.666198 24 C 6.553117 7.636271 8.005431 7.403253 6.311130 25 C 7.860062 8.854182 9.104457 8.441204 7.427838 26 C 8.978177 10.009030 10.353561 9.760319 8.737648 27 C 10.205378 11.173354 11.427605 10.790041 9.824492 28 C 10.446547 11.313120 11.397094 10.665155 9.782325 29 C 9.509701 10.311775 10.280694 9.477073 8.637189 30 C 8.183617 9.042786 9.079130 8.294129 7.385330 31 C 11.806795 12.625498 12.648697 11.896918 11.066921 32 H 5.022104 5.272426 5.523197 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301788 8.500324 9.179470 8.815801 7.695211 38 H 9.019598 10.119028 10.601431 10.097377 9.031156 39 H 11.084454 12.076830 12.391933 11.797310 10.820105 40 H 9.928036 10.632408 10.461302 9.592836 8.845142 41 H 7.522074 8.312453 8.234546 7.375491 6.506915 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220157 4.265553 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.361000 33 H 4.654331 5.272033 6.597464 7.208635 8.652879 34 H 3.878790 4.603144 6.249865 6.590053 7.960249 35 H 6.019942 7.085488 9.179686 8.917397 9.955679 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748222 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919792 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885128 6.084215 5.896026 7.091708 43 H 2.764668 3.472117 5.189030 5.367191 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745688 13.970248 12.973718 11.643854 33 H 9.498625 10.850564 11.413416 10.727878 9.359918 34 H 8.962747 10.244853 10.626518 9.803558 8.458158 35 H 11.200850 12.229465 12.146174 11.013154 9.865943 36 H 6.255095 7.328274 7.317861 6.226129 4.926103 37 H 2.887129 4.220887 5.270251 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293291 9.444724 9.557064 8.540301 7.252832 43 H 7.687915 8.939125 9.300256 8.493921 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831806 4.165772 0.000000 34 H 12.013322 5.238451 3.875792 0.000000 35 H 13.354668 6.164887 7.358876 4.263599 0.000000 36 H 8.635677 6.801072 5.435322 4.512441 5.832502 37 H 6.602034 10.685237 7.203728 6.999242 10.108713 38 H 4.578059 12.489739 9.224848 8.874763 11.476878 39 H 2.673830 14.627296 11.563985 11.055371 13.195048 40 H 2.675627 13.320221 11.360380 10.322321 11.135880 41 H 4.595037 10.901786 8.938432 7.911317 9.007725 42 H 10.880831 4.589659 3.830964 4.538069 6.141135 43 H 10.675083 5.132820 2.758116 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214451 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550294 6.335733 4.961976 4.307476 0.000000 41 H 4.118250 4.806558 4.304342 4.960324 2.477912 42 H 2.674517 7.057377 8.464772 10.376208 8.880193 43 H 3.312644 6.016606 7.648344 9.759134 9.028174 41 42 43 41 H 0.000000 42 H 6.517121 0.000000 43 H 6.661563 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987130259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000060 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000345 -0.000000034 -0.000000109 2 9 -0.000001393 0.000000834 0.000000608 3 9 0.000000151 -0.000000064 -0.000000047 4 8 -0.000000897 -0.000000005 -0.000000157 5 1 -0.000000921 0.000000161 0.000000040 6 7 -0.000001737 -0.000000509 -0.000000828 7 7 -0.000000888 -0.000000537 -0.000000583 8 7 -0.000001053 -0.000000422 -0.000000612 9 7 0.000000459 0.000000017 0.000000142 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000637 -0.000000774 12 6 -0.000001262 -0.000000531 -0.000000738 13 6 -0.000000434 -0.000000492 -0.000000600 14 6 -0.000000513 -0.000000221 -0.000000192 15 6 -0.000000610 0.000000230 -0.000000033 16 6 -0.000000944 0.000000345 0.000000260 17 6 -0.000000970 0.000000599 0.000000466 18 6 -0.000000691 0.000000633 0.000000490 19 6 -0.000000265 0.000000415 0.000000293 20 6 -0.000000225 0.000000037 0.000000097 21 6 -0.000000047 -0.000000030 -0.000000006 22 6 0.000000047 -0.000000094 -0.000000084 23 6 0.000000052 -0.000000007 0.000000041 24 6 0.000000556 0.000000049 -0.000000014 25 6 0.000000938 0.000000041 0.000000225 26 6 0.000000967 0.000000068 0.000000257 27 6 0.000001403 0.000000063 0.000000297 28 6 0.000001797 0.000000153 0.000000456 29 6 0.000001795 0.000000137 0.000000376 30 6 0.000001350 0.000000144 0.000000318 31 6 0.000002240 0.000000180 0.000000503 32 1 -0.000001500 -0.000000555 -0.000000757 33 1 -0.000001458 -0.000000544 -0.000000755 34 1 -0.000001212 0.000000407 0.000000184 35 1 -0.000000658 0.000000821 0.000000690 36 1 0.000000258 -0.000000099 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000674 0.000000046 0.000000148 39 1 0.000001428 0.000000114 0.000000322 40 1 0.000002086 0.000000170 0.000000480 41 1 0.000001327 0.000000086 0.000000302 42 1 -0.000000252 -0.000000563 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.82D-11 DEPred=-6.66D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.86179426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43605 0.56395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49632 0.00000 -0.00000 0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 -0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 -0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 -0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 -0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 -0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 -0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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0.00000 -0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 -0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 -0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13665 -0.00000 0.00000 -0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 -0.00000 0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 -0.00000 0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 -0.00000 0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 -0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 -0.00000 0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 -0.00000 0.00000 -0.00000 0.00546 D17 -3.13790 -0.00000 -0.00000 0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 -0.00000 0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 -0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 -0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 -0.00000 0.00000 -0.33476 D22 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0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 -0.00000 -0.00000 0.11154 D46 -3.02600 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 -0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 -0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 -0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 -0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 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-0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.525992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354108 7.722198 2 9 0 -0.344620 7.429131 1.436351 3 9 0 2.935297 10.161328 4.811833 4 8 0 2.705961 5.928593 5.037248 5 1 0 1.759616 5.737550 4.981068 6 7 0 5.192519 6.072623 1.650339 7 7 0 4.919216 8.139585 2.530215 8 7 0 4.746490 7.191466 3.479074 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085119 9.145822 15.957057 11 6 0 5.184450 7.418026 1.456082 12 6 0 4.908883 5.969441 2.936392 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320996 5.129490 15 6 0 2.003236 8.103132 4.109750 16 6 0 1.188528 7.401941 3.214829 17 6 0 0.434571 8.117084 2.295682 18 6 0 0.418767 9.513234 2.279185 19 6 0 1.253091 10.205490 3.141726 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191622 7.121820 7.591970 23 6 0 1.765926 5.502189 9.344344 24 6 0 1.638469 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087309 6.426584 12.139280 27 6 0 0.738396 6.892053 13.397502 28 6 0 0.568998 8.267553 13.606993 29 6 0 0.752867 9.169312 12.548694 30 6 0 1.101175 8.693359 11.295437 31 6 0 0.208380 8.751768 14.903178 32 1 0 5.385825 7.880649 0.499122 33 1 0 4.813276 5.058837 3.509641 34 1 0 1.163270 6.319347 3.177512 35 1 0 -0.289938 10.011578 1.617418 36 1 0 2.551164 8.921210 6.593091 37 1 0 1.619583 4.619119 9.951752 38 1 0 1.218535 5.359177 11.999986 39 1 0 0.598044 6.196835 14.217725 40 1 0 0.621669 10.233142 12.713724 41 1 0 1.244581 9.382792 10.471196 42 1 0 4.654369 8.595583 4.973359 43 1 0 4.976521 6.932569 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455814 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639823 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645070 4.748377 4.206355 4.260592 10 N 9.347134 14.624133 11.591816 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835423 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664729 4.185789 2.866172 2.986577 23 C 1.683341 8.408559 6.604443 4.429059 4.369623 24 C 2.562535 8.546229 6.069024 4.898914 4.877801 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844732 8.429405 7.301157 7.222656 27 C 6.056670 12.022084 9.446071 8.642535 8.556408 28 C 6.763770 12.233649 9.302720 9.136623 9.067804 29 C 6.318063 11.301188 8.099760 8.410627 8.370154 30 C 5.010538 10.044410 6.896091 7.027390 7.002971 31 C 8.187782 13.542917 10.547899 10.561477 10.485232 32 H 8.292508 5.824112 5.459493 5.620212 6.150619 33 H 4.971040 6.043238 5.590879 2.744237 3.456963 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069290 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096881 38 H 4.386845 10.877432 8.813483 7.142576 7.049903 39 H 6.740794 12.875196 10.471426 9.423185 9.320730 40 H 7.154149 11.660846 8.233949 9.044429 9.016608 41 H 4.968123 9.379273 5.957603 6.602645 6.610185 42 H 4.912577 6.233854 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936248 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654581 12.075061 16 C 4.499628 3.864046 3.573964 5.583786 12.923919 17 C 5.218655 4.490830 4.566162 6.621072 13.709907 18 C 5.917936 4.712109 5.055644 6.865631 13.692081 19 C 5.901180 4.252338 4.626228 6.160212 12.928511 20 C 5.221902 3.514924 3.597800 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859980 8.015754 6.988508 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269247 10.485801 9.432594 3.716300 4.831590 27 C 12.589937 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901083 11.008368 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217045 3.509945 30 C 10.799781 9.576702 8.754402 2.832154 4.831430 31 C 14.410316 13.253563 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573025 13.986990 34 H 4.316014 4.223670 3.700135 5.788186 13.147783 35 H 6.750836 5.610066 6.065015 7.792658 14.367209 36 H 6.286653 4.767134 4.184325 2.555288 9.730586 37 H 9.153798 8.852145 7.634795 3.342288 7.711078 38 H 11.109309 10.540506 9.402643 4.075718 5.629975 39 H 13.381473 12.611292 11.554978 5.821336 3.491206 40 H 12.672848 11.249699 10.561473 4.855653 3.492996 41 H 10.215232 8.837855 8.121272 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543458 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565737 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152506 5.610279 4.727246 5.849974 24 C 9.018855 7.590063 5.664520 4.791295 5.769111 25 C 10.383946 9.015163 6.985195 6.162139 7.046383 26 C 11.484783 9.975297 8.100335 7.294057 8.253671 27 C 12.753099 11.299512 9.337654 8.555292 9.451395 28 C 13.025695 11.746388 9.601145 8.841507 9.606336 29 C 12.072778 10.950250 8.687161 7.940257 8.597437 30 C 10.729050 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154468 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186191 34 H 4.510022 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672733 6.812821 38 H 11.451692 9.805091 8.141231 7.339039 8.390522 39 H 13.615651 12.079052 10.215534 9.441065 10.381699 40 H 12.469095 11.495893 9.143146 8.436065 8.970732 41 H 10.032704 9.047173 6.716816 5.958795 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443090 7.635039 8.235278 7.801058 6.666197 24 C 6.553112 7.636265 8.005426 7.403249 6.311127 25 C 7.860056 8.854174 9.104450 8.441199 7.427835 26 C 8.978163 10.009010 10.353543 9.760307 8.737641 27 C 10.205363 11.173335 11.427586 10.790028 9.824485 28 C 10.446540 11.313111 11.397085 10.665149 9.782320 29 C 9.509702 10.311777 10.280697 9.477074 8.637188 30 C 8.183620 9.042790 9.079135 8.294132 7.385330 31 C 11.806788 12.625488 12.648687 11.896910 11.066915 32 H 5.022104 5.272423 5.523190 5.428420 5.116994 33 H 4.326181 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301784 8.500319 9.179467 8.815799 7.695210 38 H 9.019577 10.119000 10.601405 10.097361 9.031148 39 H 11.084434 12.076804 12.391908 11.797294 10.820096 40 H 9.928043 10.632418 10.461312 9.592841 8.845142 41 H 7.522086 8.312470 8.234563 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272037 6.597474 7.208644 8.652888 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019942 7.085486 9.179681 8.917391 9.955671 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194953 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493392 13.745695 13.970248 12.973710 11.643846 33 H 9.498644 10.850581 11.413425 10.727879 9.359918 34 H 8.962732 10.244838 10.626511 9.803559 8.458162 35 H 11.200829 12.229443 12.146164 11.013157 9.865949 36 H 6.255097 7.328275 7.317860 6.226125 4.926098 37 H 2.887130 4.220889 5.270254 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293304 9.444736 9.557065 8.540291 7.252821 43 H 7.687937 8.939145 9.300264 8.493916 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831815 4.165772 0.000000 34 H 12.013315 5.238455 3.875789 0.000000 35 H 13.354656 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602037 10.685241 7.203737 6.999238 10.108709 38 H 4.578058 12.489756 9.224875 8.874741 11.476848 39 H 2.673830 14.627308 11.564008 11.055351 13.195018 40 H 2.675628 13.320207 11.360376 10.322328 11.135893 41 H 4.595037 10.901771 8.938424 7.911329 9.007746 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057378 8.464795 10.376225 8.880175 43 H 3.312646 6.016611 7.648379 9.759162 9.028160 41 42 43 41 H 0.000000 42 H 6.517097 0.000000 43 H 6.661543 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988771797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1783 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000359 -0.000000039 -0.000000103 2 9 -0.000001376 0.000000838 0.000000606 3 9 0.000000116 -0.000000127 -0.000000103 4 8 -0.000000875 -0.000000064 -0.000000197 5 1 -0.000000930 0.000000177 0.000000028 6 7 -0.000001666 -0.000000576 -0.000000773 7 7 -0.000000929 -0.000000502 -0.000000666 8 7 -0.000000933 -0.000000538 -0.000000654 9 7 0.000000484 0.000000002 0.000000079 10 7 0.000002595 0.000000219 0.000000619 11 6 -0.000001375 -0.000000526 -0.000000737 12 6 -0.000001373 -0.000000546 -0.000000740 13 6 -0.000000525 -0.000000475 -0.000000532 14 6 -0.000000502 -0.000000122 -0.000000185 15 6 -0.000000555 0.000000168 0.000000057 16 6 -0.000000950 0.000000385 0.000000229 17 6 -0.000000995 0.000000601 0.000000440 18 6 -0.000000646 0.000000621 0.000000499 19 6 -0.000000252 0.000000353 0.000000338 20 6 -0.000000218 0.000000161 0.000000111 21 6 -0.000000043 -0.000000076 -0.000000085 22 6 0.000000052 -0.000000029 -0.000000034 23 6 0.000000068 0.000000009 0.000000026 24 6 0.000000501 0.000000025 0.000000109 25 6 0.000000949 0.000000059 0.000000206 26 6 0.000000989 0.000000071 0.000000217 27 6 0.000001411 0.000000121 0.000000325 28 6 0.000001802 0.000000153 0.000000418 29 6 0.000001764 0.000000127 0.000000418 30 6 0.000001339 0.000000098 0.000000310 31 6 0.000002250 0.000000169 0.000000488 32 1 -0.000001490 -0.000000559 -0.000000778 33 1 -0.000001462 -0.000000522 -0.000000749 34 1 -0.000001228 0.000000391 0.000000195 35 1 -0.000000689 0.000000819 0.000000688 36 1 0.000000256 -0.000000087 -0.000000043 37 1 -0.000000001 0.000000016 0.000000020 38 1 0.000000687 0.000000040 0.000000146 39 1 0.000001439 0.000000110 0.000000328 40 1 0.000002075 0.000000157 0.000000474 41 1 0.000001315 0.000000094 0.000000289 42 1 -0.000000220 -0.000000548 -0.000000571 43 1 -0.000000501 -0.000000650 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.27D-11 DEPred=-7.53D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.54348840D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. 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 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 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A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 -0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02600 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06793 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08471 0.00000 0.00000 0.00003 0.00003 -3.08468 D80 0.05720 0.00000 0.00000 0.00003 0.00003 0.05723 D81 0.06740 0.00000 0.00000 0.00003 0.00003 0.06743 D82 -3.07388 0.00000 0.00000 0.00003 0.00003 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.517614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190590 5.354110 7.722194 2 9 0 -0.344614 7.429146 1.436341 3 9 0 2.935302 10.161329 4.811834 4 8 0 2.705951 5.928595 5.037246 5 1 0 1.759605 5.737556 4.981064 6 7 0 5.192520 6.072612 1.650346 7 7 0 4.919221 8.139576 2.530219 8 7 0 4.746489 7.191458 3.479078 9 7 0 1.871244 7.726630 8.747200 10 7 0 -0.085110 9.145817 15.957062 11 6 0 5.184455 7.418015 1.456087 12 6 0 4.908879 5.969433 2.936399 13 6 0 4.399279 7.547552 4.832459 14 6 0 2.894550 7.320997 5.129489 15 6 0 2.003236 8.103137 4.109747 16 6 0 1.188529 7.401949 3.214823 17 6 0 0.434577 8.117095 2.295674 18 6 0 0.418777 9.513245 2.279178 19 6 0 1.253101 10.205498 3.141723 20 6 0 2.035544 9.495658 4.013514 21 6 0 2.541441 7.843364 6.467345 22 6 0 2.191615 7.121822 7.591968 23 6 0 1.765916 5.502190 9.344341 24 6 0 1.638465 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087344 6.426586 12.139288 27 6 0 0.738433 6.892053 13.397511 28 6 0 0.569002 8.267550 13.606996 29 6 0 0.752836 9.169307 12.548689 30 6 0 1.101142 8.693357 11.295431 31 6 0 0.208387 8.751764 14.903182 32 1 0 5.385835 7.880635 0.499127 33 1 0 4.813269 5.058830 3.509648 34 1 0 1.163268 6.319356 3.177505 35 1 0 -0.289924 10.011593 1.617411 36 1 0 2.551161 8.921211 6.593090 37 1 0 1.619568 4.619121 9.951749 38 1 0 1.218598 5.359181 11.999998 39 1 0 0.598110 6.196837 14.217740 40 1 0 0.621612 10.233135 12.713714 41 1 0 1.244520 9.382788 10.471184 42 1 0 4.654369 8.595577 4.973362 43 1 0 4.976513 6.932563 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088370 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793667 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811400 5.704896 5.639828 4.204148 4.794877 7 N 6.493139 5.423028 3.637195 4.009013 4.664709 8 N 5.283229 5.490774 3.725154 2.861208 3.645720 9 N 2.604125 7.645076 4.748377 4.206355 4.260593 10 N 9.347133 14.624146 11.591818 11.721046 11.640092 11 C 7.244793 5.529116 4.883186 4.602831 5.194131 12 C 5.538191 5.655097 4.998426 3.044359 3.761961 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337570 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561544 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408565 6.604443 4.429058 4.369625 24 C 2.562535 8.546236 6.069024 4.898914 4.877803 25 C 3.992491 9.772834 7.075509 6.358727 6.313714 26 C 4.677400 10.844755 8.429403 7.301156 7.222663 27 C 6.056669 12.022107 9.446070 8.642535 8.556414 28 C 6.763769 12.233661 9.302722 9.136623 9.067806 29 C 6.318063 11.301187 8.099765 8.410627 8.370152 30 C 5.010538 10.044407 6.896094 7.027390 7.002968 31 C 8.187781 13.542929 10.547902 10.561477 10.485235 32 H 8.292504 5.824110 5.459498 5.620210 6.150617 33 H 4.971034 6.043241 5.590881 2.744236 3.456963 34 H 4.758286 2.556755 4.535625 2.447693 1.986690 35 H 8.069292 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179675 7.672415 5.200701 5.096883 38 H 4.386844 10.877465 8.813478 7.142575 7.049914 39 H 6.740793 12.875227 10.471424 9.423185 9.320740 40 H 7.154149 11.660836 8.233955 9.044429 9.016603 41 H 4.968123 9.379257 5.957609 6.602645 6.610178 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730114 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936248 6.025492 0.000000 10 N 15.555709 14.364399 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525201 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510346 3.316505 2.958773 4.654583 12.075066 16 C 4.499630 3.864044 3.573964 5.583790 12.923927 17 C 5.218657 4.490829 4.566162 6.621077 13.709918 18 C 5.917940 4.712110 5.055645 6.865636 13.692092 19 C 5.901185 4.252341 4.626230 6.160216 12.928520 20 C 5.221906 3.514927 3.597802 5.056109 12.135398 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441834 7.958103 6.792552 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282699 9.326119 8.353173 2.437233 5.387201 26 C 11.269236 10.485792 9.432582 3.716299 4.831590 27 C 12.589927 11.710394 10.701844 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168574 10.899030 10.105394 4.217046 3.509945 30 C 10.799785 9.576709 8.754407 2.832155 4.831430 31 C 14.410312 13.253563 12.391088 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573021 13.986982 34 H 4.316013 4.223667 3.700133 5.788191 13.147791 35 H 6.750841 5.610067 6.065016 7.792663 14.367223 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153792 8.852142 7.634791 3.342288 7.711075 38 H 11.109291 10.540490 9.402624 4.075716 5.629975 39 H 13.381458 12.611280 11.554964 5.821335 3.491206 40 H 12.672855 11.249711 10.561482 4.855655 3.492996 41 H 10.215241 8.837869 8.121284 2.471390 5.649684 42 H 4.206828 2.499406 2.052540 4.768931 11.975270 43 H 3.976755 3.231227 2.076993 4.543453 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270153 1.550408 0.000000 15 C 4.198983 3.791069 2.563593 1.563987 0.000000 16 C 4.365872 3.996327 3.598175 2.565737 1.398679 17 C 4.873907 5.004235 4.741152 3.836111 2.398280 18 C 5.270594 5.757740 5.121288 4.365739 2.801767 19 C 5.105583 5.599207 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590837 1.396216 21 C 5.681474 4.645855 2.492372 1.478990 2.432163 22 C 6.833291 5.512337 3.559483 2.568578 3.622752 23 C 8.808027 7.152500 5.610275 4.727246 5.849976 24 C 9.018852 7.590058 5.664516 4.791295 5.769113 25 C 10.383944 9.015157 6.985191 6.162139 7.046387 26 C 11.484774 9.975284 8.100323 7.294055 8.253678 27 C 12.753091 11.299501 9.337643 8.555291 9.451402 28 C 13.025694 11.746383 9.601141 8.841507 9.606341 29 C 12.072783 10.950252 8.687166 7.940259 8.597439 30 C 10.729055 9.580817 7.345787 6.566469 7.266098 31 C 14.400156 13.154463 10.974204 10.236583 10.960859 32 H 1.081825 3.133764 4.456681 5.287717 4.952581 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059827 6.716125 6.196504 5.451135 3.887484 36 H 5.965118 5.257682 2.898673 2.195615 2.671415 37 H 9.629044 7.864989 6.519941 5.672733 6.812823 38 H 11.451676 9.805071 8.141211 7.339035 8.390531 39 H 13.615638 12.079036 10.215518 9.441063 10.381708 40 H 12.469106 11.495900 9.143156 8.436069 8.970731 41 H 10.032716 9.047183 6.716831 5.958798 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550229 4.681522 4.983468 4.277764 3.001216 22 C 4.499340 5.668199 6.089959 5.494957 4.297068 23 C 6.443094 7.635044 8.235282 7.801061 6.666199 24 C 6.553117 7.636271 8.005432 7.403253 6.311130 25 C 7.860062 8.854182 9.104458 8.441205 7.427839 26 C 8.978177 10.009029 10.353560 9.760319 8.737648 27 C 10.205377 11.173354 11.427604 10.790041 9.824492 28 C 10.446547 11.313121 11.397095 10.665156 9.782325 29 C 9.509702 10.311777 10.280697 9.477075 8.637190 30 C 8.183618 9.042788 9.079133 8.294131 7.385331 31 C 11.806795 12.625498 12.648698 11.896918 11.066921 32 H 5.022103 5.272424 5.523193 5.428425 5.116998 33 H 4.326184 5.477195 6.377102 6.268840 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848444 3.904650 2.692594 37 H 7.301788 8.500324 9.179471 8.815802 7.695212 38 H 9.019596 10.119026 10.601429 10.097377 9.031156 39 H 11.084452 12.076828 12.391932 11.797310 10.820104 40 H 9.928039 10.632411 10.461306 9.592838 8.845143 41 H 7.522077 8.312457 8.234551 7.375494 6.506916 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799526 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.360999 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878790 4.603144 6.249865 6.590053 7.960249 35 H 6.019943 7.085489 9.179687 8.917398 9.955680 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781381 4.074392 2.669588 2.150292 42 H 2.694860 3.885127 6.084214 5.896025 7.091708 43 H 2.764669 3.472117 5.189031 5.367192 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745688 13.970247 12.973716 11.643852 33 H 9.498629 10.850567 11.413418 10.727879 9.359919 34 H 8.962746 10.244852 10.626518 9.803559 8.458160 35 H 11.200850 12.229465 12.146176 11.013157 9.865946 36 H 6.255096 7.328274 7.317861 6.226129 4.926102 37 H 2.887130 4.220887 5.270252 5.310322 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293291 9.444725 9.557063 8.540299 7.252830 43 H 7.687918 8.939127 9.300257 8.493920 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831808 4.165772 0.000000 34 H 12.013322 5.238452 3.875790 0.000000 35 H 13.354669 6.164883 7.358872 4.263599 0.000000 36 H 8.635677 6.801071 5.435323 4.512441 5.832503 37 H 6.602034 10.685238 7.203730 6.999242 10.108715 38 H 4.578058 12.489741 9.224853 8.874761 11.476877 39 H 2.673830 14.627297 11.563989 11.055370 13.195047 40 H 2.675627 13.320218 11.360380 10.322323 11.135885 41 H 4.595037 10.901783 8.938432 7.911319 9.007731 42 H 10.880830 4.589659 3.830965 4.538069 6.141135 43 H 10.675084 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057376 8.464774 10.376209 8.880190 43 H 3.312645 6.016606 7.648349 9.759138 9.028172 41 42 43 41 H 0.000000 42 H 6.517117 0.000000 43 H 6.661561 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987564017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3405. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1996 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3202. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000356 -0.000000033 -0.000000093 2 9 -0.000001384 0.000000836 0.000000608 3 9 0.000000150 -0.000000082 -0.000000064 4 8 -0.000000881 -0.000000033 -0.000000175 5 1 -0.000000932 0.000000167 0.000000033 6 7 -0.000001693 -0.000000523 -0.000000825 7 7 -0.000000911 -0.000000541 -0.000000612 8 7 -0.000000992 -0.000000459 -0.000000624 9 7 0.000000472 0.000000013 0.000000104 10 7 0.000002600 0.000000212 0.000000604 11 6 -0.000001365 -0.000000600 -0.000000760 12 6 -0.000001324 -0.000000523 -0.000000732 13 6 -0.000000473 -0.000000487 -0.000000581 14 6 -0.000000507 -0.000000162 -0.000000195 15 6 -0.000000583 0.000000174 0.000000014 16 6 -0.000000944 0.000000367 0.000000248 17 6 -0.000000978 0.000000614 0.000000456 18 6 -0.000000668 0.000000619 0.000000495 19 6 -0.000000277 0.000000403 0.000000294 20 6 -0.000000234 0.000000082 0.000000103 21 6 -0.000000045 -0.000000056 -0.000000045 22 6 0.000000048 -0.000000067 -0.000000048 23 6 0.000000066 -0.000000005 0.000000023 24 6 0.000000525 0.000000033 0.000000040 25 6 0.000000945 0.000000055 0.000000216 26 6 0.000000973 0.000000065 0.000000242 27 6 0.000001405 0.000000086 0.000000308 28 6 0.000001799 0.000000143 0.000000442 29 6 0.000001784 0.000000136 0.000000389 30 6 0.000001351 0.000000124 0.000000305 31 6 0.000002240 0.000000184 0.000000519 32 1 -0.000001496 -0.000000558 -0.000000765 33 1 -0.000001461 -0.000000545 -0.000000746 34 1 -0.000001221 0.000000403 0.000000189 35 1 -0.000000669 0.000000818 0.000000695 36 1 0.000000257 -0.000000090 -0.000000045 37 1 -0.000000000 0.000000028 0.000000015 38 1 0.000000679 0.000000042 0.000000145 39 1 0.000001431 0.000000112 0.000000324 40 1 0.000002083 0.000000170 0.000000479 41 1 0.000001323 0.000000089 0.000000299 42 1 -0.000000236 -0.000000556 -0.000000563 43 1 -0.000000501 -0.000000652 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000013 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -9.09D-12 DEPred=-1.52D-12 R= 5.99D+00 Trust test= 5.99D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.14850340D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02600 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13065 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00005 -0.00005 -3.08473 D80 0.05723 -0.00000 0.00000 -0.00005 -0.00005 0.05718 D81 0.06743 -0.00000 0.00000 -0.00005 -0.00005 0.06738 D82 -3.07385 -0.00000 0.00000 -0.00005 -0.00005 -3.07390 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.973479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354107 7.722200 2 9 0 -0.344623 7.429121 1.436356 3 9 0 2.935293 10.161327 4.811832 4 8 0 2.705966 5.928591 5.037250 5 1 0 1.759622 5.737547 4.981071 6 7 0 5.192518 6.072632 1.650334 7 7 0 4.919214 8.139592 2.530215 8 7 0 4.746491 7.191471 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085124 9.145826 15.957054 11 6 0 5.184447 7.418035 1.456080 12 6 0 4.908884 5.969448 2.936388 13 6 0 4.399284 7.547559 4.832455 14 6 0 2.894557 7.320995 5.129491 15 6 0 2.003235 8.103129 4.109751 16 6 0 1.188528 7.401935 3.214831 17 6 0 0.434569 8.117076 2.295685 18 6 0 0.418762 9.513226 2.279186 19 6 0 1.253086 10.205485 3.141727 20 6 0 2.035536 9.495650 4.013516 21 6 0 2.541450 7.843361 6.467347 22 6 0 2.191626 7.121819 7.591971 23 6 0 1.765931 5.502188 9.344346 24 6 0 1.638472 6.848871 9.729041 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087289 6.426583 12.139276 27 6 0 0.738374 6.892052 13.397497 28 6 0 0.568996 8.267555 13.606992 29 6 0 0.752886 9.169314 12.548697 30 6 0 1.101196 8.693361 11.295441 31 6 0 0.208377 8.751771 14.903176 32 1 0 5.385820 7.880660 0.499120 33 1 0 4.813280 5.058842 3.509635 34 1 0 1.163272 6.319342 3.177516 35 1 0 -0.289943 10.011569 1.617420 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619591 4.619118 9.951755 38 1 0 1.218497 5.359174 11.999979 39 1 0 0.598005 6.196834 14.217716 40 1 0 0.621704 10.233146 12.713730 41 1 0 1.244617 9.382795 10.471203 42 1 0 4.654368 8.595585 4.973359 43 1 0 4.976525 6.932571 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455814 4.580467 0.967069 0.000000 6 N 6.811408 5.704890 5.639820 4.204151 4.794879 7 N 6.493144 5.423031 3.637188 4.009017 4.664713 8 N 5.283235 5.490774 3.725149 2.861210 3.645721 9 N 2.604125 7.645068 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591814 11.721046 11.640088 11 C 7.244799 5.529116 4.883177 4.602835 5.194135 12 C 5.538200 5.655093 4.998421 3.044361 3.761962 13 C 4.247364 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493179 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068316 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858214 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369622 24 C 2.562535 8.546226 6.069024 4.898914 4.877800 25 C 3.992492 9.772821 7.075508 6.358728 6.313710 26 C 4.677401 10.844720 8.429406 7.301157 7.222652 27 C 6.056671 12.022072 9.446071 8.642535 8.556404 28 C 6.763770 12.233644 9.302719 9.136623 9.067802 29 C 6.318064 11.301191 8.099758 8.410627 8.370155 30 C 5.010538 10.044414 6.896088 7.027390 7.002973 31 C 8.187783 13.542912 10.547898 10.561477 10.485231 32 H 8.292510 5.824111 5.459488 5.620214 6.150621 33 H 4.971044 6.043233 5.590877 2.744238 3.456963 34 H 4.758283 2.556755 4.535626 2.447693 1.986689 35 H 8.069289 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179666 7.672415 5.200701 5.096880 38 H 4.386846 10.877414 8.813485 7.142576 7.049896 39 H 6.740795 12.875180 10.471427 9.423185 9.320725 40 H 7.154150 11.660854 8.233945 9.044429 9.016611 41 H 4.968123 9.379285 5.957599 6.602644 6.610190 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882246 6.730113 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936248 6.025495 0.000000 10 N 15.555715 14.364398 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788258 14.302701 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510341 3.316504 2.958771 4.654580 12.075059 16 C 4.499626 3.864046 3.573963 5.583784 12.923916 17 C 5.218650 4.490830 4.566160 6.621070 13.709902 18 C 5.917929 4.712107 5.055641 6.865630 13.692077 19 C 5.901173 4.252335 4.626225 6.160212 12.928508 20 C 5.221898 3.514921 3.597797 5.056106 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441843 7.958108 6.792559 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337404 6.858202 25 C 10.282706 9.326121 8.353179 2.437233 5.387201 26 C 11.269254 10.485805 9.432601 3.716300 4.831590 27 C 12.589944 11.710406 10.701860 4.858516 3.508415 28 C 13.006011 11.901083 11.008369 5.060241 2.592687 29 C 12.168570 10.899019 10.105387 4.217044 3.509945 30 C 10.799780 9.576697 8.754398 2.832153 4.831430 31 C 14.410318 13.253563 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573029 13.986995 34 H 4.316013 4.223672 3.700135 5.788185 13.147780 35 H 6.750829 5.610063 6.065012 7.792657 14.367205 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153802 8.852147 7.634797 3.342288 7.711080 38 H 11.109321 10.540515 9.402654 4.075719 5.629974 39 H 13.381482 12.611299 11.554987 5.821337 3.491205 40 H 12.672843 11.249691 10.561466 4.855652 3.492996 41 H 10.215226 8.837846 8.121264 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543461 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365871 3.996323 3.598175 2.565738 1.398679 17 C 4.873904 5.004228 4.741152 3.836111 2.398280 18 C 5.270586 5.757732 5.121287 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868580 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512341 3.559486 2.568578 3.622750 23 C 8.808034 7.152511 5.610281 4.727246 5.849973 24 C 9.018856 7.590067 5.664521 4.791295 5.769110 25 C 10.383947 9.015166 6.985197 6.162139 7.046382 26 C 11.484788 9.975305 8.100342 7.294058 8.253668 27 C 12.753104 11.299520 9.337660 8.555293 9.451391 28 C 13.025695 11.746392 9.601146 8.841506 9.606334 29 C 12.072774 10.950249 8.687158 7.940255 8.597437 30 C 10.729046 9.580813 7.345778 6.566466 7.266099 31 C 14.400157 13.154471 10.974209 10.236581 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510023 3.769638 3.836550 2.794793 2.180940 35 H 6.059818 6.716117 6.196503 5.451135 3.887484 36 H 5.965115 5.257681 2.898672 2.195615 2.671415 37 H 9.629051 7.864999 6.519946 5.672733 6.812820 38 H 11.451702 9.805104 8.141243 7.339041 8.390518 39 H 13.615658 12.079063 10.215543 9.441066 10.381695 40 H 12.469088 11.495889 9.143139 8.436063 8.970733 41 H 10.032696 9.047167 6.716807 5.958793 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681521 4.983467 4.277764 3.001215 22 C 4.499336 5.668195 6.089956 5.494955 4.297066 23 C 6.443088 7.635037 8.235276 7.801058 6.666196 24 C 6.553110 7.636263 8.005424 7.403248 6.311127 25 C 7.860054 8.854171 9.104448 8.441198 7.427834 26 C 8.978156 10.009001 10.353534 9.760302 8.737638 27 C 10.205356 11.173326 11.427578 10.790023 9.824482 28 C 10.446537 11.313107 11.397081 10.665146 9.782318 29 C 9.509704 10.311779 10.280699 9.477075 8.637187 30 C 8.183622 9.042794 9.079138 8.294134 7.385330 31 C 11.806784 12.625484 12.648684 11.896907 11.066913 32 H 5.022103 5.272421 5.523185 5.428413 5.116989 33 H 4.326178 5.477187 6.377094 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848444 3.904650 2.692595 37 H 7.301782 8.500317 9.179465 8.815798 7.695209 38 H 9.019567 10.118986 10.601393 10.097354 9.031145 39 H 11.084424 12.076791 12.391896 11.797286 10.820092 40 H 9.928047 10.632424 10.461318 9.592844 8.845143 41 H 7.522093 8.312480 8.234573 7.375508 6.506921 42 H 4.065620 5.020520 5.103038 4.185137 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611473 7.815834 9.848794 10.014921 11.361001 33 H 4.654334 5.272040 6.597480 7.208649 8.652893 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019942 7.085485 9.179680 8.917389 9.955668 36 H 1.085201 2.089218 4.458217 3.868044 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207367 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481349 3.781377 4.074394 2.669587 2.150292 42 H 2.694859 3.885127 6.084217 5.896028 7.091710 43 H 2.764671 3.472123 5.189040 5.367202 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970247 12.973705 11.643842 33 H 9.498654 10.850591 11.413431 10.727881 9.359919 34 H 8.962724 10.244831 10.626508 9.803561 8.458164 35 H 11.200819 12.229433 12.146160 11.013161 9.865954 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310327 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293310 9.444741 9.557065 8.540285 7.252815 43 H 7.687949 8.939156 9.300268 8.493914 7.168935 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831821 4.165772 0.000000 34 H 12.013311 5.238456 3.875786 0.000000 35 H 13.354652 6.164873 7.358863 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512440 5.832503 37 H 6.602039 10.685244 7.203743 6.999236 10.108708 38 H 4.578058 12.489765 9.224890 8.874730 11.476833 39 H 2.673830 14.627315 11.564021 11.055341 13.195004 40 H 2.675628 13.320199 11.360374 10.322332 11.135901 41 H 4.595037 10.901762 8.938420 7.911336 9.007759 42 H 10.880831 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674514 7.057378 8.464806 10.376234 8.880165 43 H 3.312647 6.016614 7.648397 9.759177 9.028153 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661532 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989740968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000373 -0.000000042 -0.000000080 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000123 -0.000000144 -0.000000116 4 8 -0.000000852 -0.000000111 -0.000000227 5 1 -0.000000944 0.000000186 0.000000018 6 7 -0.000001605 -0.000000586 -0.000000784 7 7 -0.000000966 -0.000000517 -0.000000692 8 7 -0.000000847 -0.000000575 -0.000000674 9 7 0.000000501 -0.000000011 0.000000026 10 7 0.000002595 0.000000215 0.000000604 11 6 -0.000001386 -0.000000482 -0.000000723 12 6 -0.000001464 -0.000000534 -0.000000717 13 6 -0.000000576 -0.000000473 -0.000000515 14 6 -0.000000492 -0.000000029 -0.000000186 15 6 -0.000000510 0.000000079 0.000000131 16 6 -0.000000953 0.000000418 0.000000206 17 6 -0.000001012 0.000000620 0.000000425 18 6 -0.000000615 0.000000599 0.000000508 19 6 -0.000000266 0.000000341 0.000000344 20 6 -0.000000238 0.000000222 0.000000103 21 6 -0.000000044 -0.000000115 -0.000000140 22 6 0.000000050 0.000000014 0.000000026 23 6 0.000000088 0.000000017 -0.000000003 24 6 0.000000465 0.000000005 0.000000184 25 6 0.000000955 0.000000081 0.000000195 26 6 0.000000998 0.000000068 0.000000186 27 6 0.000001412 0.000000132 0.000000337 28 6 0.000001811 0.000000127 0.000000376 29 6 0.000001757 0.000000143 0.000000419 30 6 0.000001347 0.000000059 0.000000286 31 6 0.000002236 0.000000193 0.000000558 32 1 -0.000001484 -0.000000564 -0.000000788 33 1 -0.000001466 -0.000000526 -0.000000734 34 1 -0.000001240 0.000000383 0.000000205 35 1 -0.000000705 0.000000813 0.000000693 36 1 0.000000254 -0.000000073 -0.000000040 37 1 -0.000000002 0.000000009 0.000000024 38 1 0.000000690 0.000000039 0.000000142 39 1 0.000001438 0.000000109 0.000000335 40 1 0.000002072 0.000000159 0.000000478 41 1 0.000001312 0.000000098 0.000000288 42 1 -0.000000197 -0.000000539 -0.000000576 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000017 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.36D-12 DEPred=-3.97D-12 R=-3.43D-01 Trust test=-3.43D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.52394530D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08473 0.00000 0.00000 0.00005 0.00005 -3.08468 D80 0.05718 0.00000 0.00000 0.00005 0.00005 0.05723 D81 0.06738 0.00000 0.00000 0.00005 0.00005 0.06743 D82 -3.07390 0.00000 0.00000 0.00005 0.00005 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.286104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190590 5.354110 7.722194 2 9 0 -0.344615 7.429147 1.436342 3 9 0 2.935302 10.161330 4.811834 4 8 0 2.705951 5.928595 5.037245 5 1 0 1.759605 5.737556 4.981064 6 7 0 5.192520 6.072610 1.650346 7 7 0 4.919221 8.139575 2.530218 8 7 0 4.746490 7.191458 3.479078 9 7 0 1.871245 7.726630 8.747199 10 7 0 -0.085111 9.145817 15.957061 11 6 0 5.184456 7.418013 1.456087 12 6 0 4.908880 5.969432 2.936399 13 6 0 4.399279 7.547552 4.832458 14 6 0 2.894550 7.320998 5.129489 15 6 0 2.003236 8.103137 4.109748 16 6 0 1.188529 7.401949 3.214823 17 6 0 0.434576 8.117096 2.295675 18 6 0 0.418776 9.513246 2.279180 19 6 0 1.253101 10.205499 3.141724 20 6 0 2.035544 9.495658 4.013515 21 6 0 2.541442 7.843364 6.467345 22 6 0 2.191615 7.121822 7.591968 23 6 0 1.765916 5.502190 9.344341 24 6 0 1.638465 6.848873 9.729038 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087345 6.426586 12.139288 27 6 0 0.738434 6.892053 13.397511 28 6 0 0.569002 8.267550 13.606995 29 6 0 0.752834 9.169307 12.548688 30 6 0 1.101141 8.693356 11.295431 31 6 0 0.208387 8.751764 14.903181 32 1 0 5.385835 7.880633 0.499126 33 1 0 4.813269 5.058829 3.509649 34 1 0 1.163267 6.319356 3.177505 35 1 0 -0.289925 10.011594 1.617413 36 1 0 2.551162 8.921211 6.593090 37 1 0 1.619568 4.619121 9.951749 38 1 0 1.218600 5.359181 11.999998 39 1 0 0.598112 6.196837 14.217740 40 1 0 0.621610 10.233135 12.713713 41 1 0 1.244518 9.382788 10.471183 42 1 0 4.654369 8.595577 4.973361 43 1 0 4.976514 6.932563 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455814 4.580467 0.967069 0.000000 6 N 6.811400 5.704898 5.639828 4.204147 4.794877 7 N 6.493139 5.423029 3.637196 4.009013 4.664709 8 N 5.283229 5.490775 3.725155 2.861207 3.645719 9 N 2.604125 7.645075 4.748377 4.206355 4.260594 10 N 9.347133 14.624144 11.591818 11.721046 11.640092 11 C 7.244793 5.529117 4.883187 4.602830 5.194131 12 C 5.538191 5.655099 4.998427 3.044358 3.761961 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408565 6.604443 4.429058 4.369625 24 C 2.562535 8.546236 6.069024 4.898914 4.877803 25 C 3.992491 9.772833 7.075509 6.358727 6.313714 26 C 4.677400 10.844754 8.429403 7.301156 7.222664 27 C 6.056669 12.022106 9.446070 8.642535 8.556415 28 C 6.763769 12.233660 9.302722 9.136623 9.067806 29 C 6.318063 11.301186 8.099765 8.410627 8.370152 30 C 5.010538 10.044405 6.896095 7.027390 7.002968 31 C 8.187781 13.542928 10.547902 10.561477 10.485235 32 H 8.292504 5.824111 5.459500 5.620210 6.150616 33 H 4.971033 6.043242 5.590881 2.744236 3.456963 34 H 4.758286 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179674 7.672415 5.200701 5.096883 38 H 4.386844 10.877465 8.813478 7.142575 7.049915 39 H 6.740793 12.875227 10.471424 9.423185 9.320740 40 H 7.154149 11.660834 8.233956 9.044429 9.016603 41 H 4.968123 9.379255 5.957609 6.602645 6.610177 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730114 3.886249 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025492 0.000000 10 N 15.555709 14.364400 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788252 14.302692 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510347 3.316505 2.958774 4.654583 12.075066 16 C 4.499631 3.864044 3.573964 5.583790 12.923926 17 C 5.218659 4.490830 4.566163 6.621076 13.709917 18 C 5.917942 4.712111 5.055646 6.865635 13.692091 19 C 5.901187 4.252343 4.626231 6.160215 12.928519 20 C 5.221908 3.514928 3.597803 5.056108 12.135398 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792552 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326120 8.353174 2.437233 5.387201 26 C 11.269235 10.485792 9.432582 3.716299 4.831590 27 C 12.589926 11.710394 10.701844 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168574 10.899031 10.105395 4.217046 3.509945 30 C 10.799785 9.576709 8.754407 2.832155 4.831430 31 C 14.410312 13.253564 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573021 13.986982 34 H 4.316014 4.223667 3.700134 5.788190 13.147790 35 H 6.750843 5.610069 6.065018 7.792662 14.367221 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153792 8.852142 7.634791 3.342288 7.711075 38 H 11.109290 10.540490 9.402624 4.075716 5.629975 39 H 13.381457 12.611280 11.554963 5.821335 3.491206 40 H 12.672856 11.249712 10.561483 4.855655 3.492996 41 H 10.215242 8.837870 8.121285 2.471390 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975270 43 H 3.976754 3.231227 2.076993 4.543452 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365872 3.996328 3.598175 2.565737 1.398679 17 C 4.873908 5.004236 4.741152 3.836111 2.398280 18 C 5.270596 5.757741 5.121288 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512336 3.559483 2.568578 3.622751 23 C 8.808027 7.152500 5.610276 4.727246 5.849976 24 C 9.018852 7.590058 5.664516 4.791295 5.769113 25 C 10.383944 9.015157 6.985191 6.162139 7.046386 26 C 11.484773 9.975283 8.100323 7.294055 8.253678 27 C 12.753091 11.299500 9.337643 8.555291 9.451402 28 C 13.025694 11.746383 9.601142 8.841507 9.606340 29 C 12.072783 10.950252 8.687166 7.940259 8.597438 30 C 10.729056 9.580817 7.345788 6.566469 7.266098 31 C 14.400156 13.154462 10.974205 10.236583 10.960858 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059830 6.716128 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671415 37 H 9.629044 7.864988 6.519941 5.672733 6.812822 38 H 11.451675 9.805070 8.141211 7.339035 8.390531 39 H 13.615638 12.079035 10.215518 9.441063 10.381708 40 H 12.469107 11.495900 9.143157 8.436069 8.970731 41 H 10.032717 9.047183 6.716832 5.958799 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499339 5.668199 6.089958 5.494956 4.297067 23 C 6.443094 7.635044 8.235282 7.801061 6.666198 24 C 6.553117 7.636270 8.005431 7.403252 6.311130 25 C 7.860062 8.854181 9.104457 8.441204 7.427838 26 C 8.978176 10.009028 10.353559 9.760318 8.737647 27 C 10.205376 11.173353 11.427603 10.790040 9.824492 28 C 10.446546 11.313120 11.397093 10.665155 9.782324 29 C 9.509702 10.311776 10.280695 9.477074 8.637189 30 C 8.183617 9.042786 9.079131 8.294130 7.385330 31 C 11.806795 12.625497 12.648697 11.896917 11.066920 32 H 5.022104 5.272425 5.523196 5.428427 5.116999 33 H 4.326185 5.477196 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301787 8.500323 9.179470 8.815801 7.695211 38 H 9.019596 10.119026 10.601429 10.097376 9.031155 39 H 11.084452 12.076828 12.391931 11.797309 10.820104 40 H 9.928037 10.632409 10.461304 9.592837 8.845142 41 H 7.522076 8.312455 8.234548 7.375493 6.506915 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695426 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.361000 33 H 4.654331 5.272033 6.597466 7.208636 8.652880 34 H 3.878790 4.603144 6.249865 6.590052 7.960248 35 H 6.019942 7.085488 9.179686 8.917397 9.955678 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885128 6.084215 5.896026 7.091708 43 H 2.764669 3.472117 5.189031 5.367192 6.681807 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493384 13.745688 13.970248 12.973717 11.643853 33 H 9.498628 10.850566 11.413417 10.727879 9.359919 34 H 8.962746 10.244851 10.626518 9.803558 8.458159 35 H 11.200849 12.229463 12.146174 11.013155 9.865944 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887130 4.220887 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293292 9.444725 9.557064 8.540300 7.252831 43 H 7.687917 8.939127 9.300257 8.493920 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013321 5.238452 3.875792 0.000000 35 H 13.354667 6.164886 7.358874 4.263599 0.000000 36 H 8.635677 6.801072 5.435322 4.512441 5.832502 37 H 6.602034 10.685238 7.203729 6.999242 10.108713 38 H 4.578059 12.489741 9.224851 8.874761 11.476876 39 H 2.673830 14.627297 11.563988 11.055370 13.195045 40 H 2.675627 13.320219 11.360380 10.322322 11.135882 41 H 4.595037 10.901784 8.938431 7.911318 9.007728 42 H 10.880831 4.589659 3.830965 4.538069 6.141135 43 H 10.675084 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057377 8.464774 10.376209 8.880191 43 H 3.312644 6.016606 7.648348 9.759137 9.028172 41 42 43 41 H 0.000000 42 H 6.517118 0.000000 43 H 6.661561 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987352143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000048 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2702 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 1089. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000000034 -0.000000105 2 9 -0.000001389 0.000000835 0.000000608 3 9 0.000000148 -0.000000073 -0.000000054 4 8 -0.000000893 -0.000000017 -0.000000165 5 1 -0.000000924 0.000000164 0.000000037 6 7 -0.000001722 -0.000000516 -0.000000825 7 7 -0.000000896 -0.000000536 -0.000000596 8 7 -0.000001031 -0.000000438 -0.000000617 9 7 0.000000464 0.000000016 0.000000126 10 7 0.000002600 0.000000214 0.000000610 11 6 -0.000001357 -0.000000622 -0.000000769 12 6 -0.000001284 -0.000000530 -0.000000737 13 6 -0.000000451 -0.000000490 -0.000000589 14 6 -0.000000511 -0.000000197 -0.000000190 15 6 -0.000000599 0.000000213 -0.000000014 16 6 -0.000000943 0.000000353 0.000000255 17 6 -0.000000975 0.000000601 0.000000461 18 6 -0.000000683 0.000000630 0.000000492 19 6 -0.000000265 0.000000407 0.000000299 20 6 -0.000000227 0.000000057 0.000000096 21 6 -0.000000047 -0.000000040 -0.000000021 22 6 0.000000047 -0.000000081 -0.000000073 23 6 0.000000056 -0.000000007 0.000000035 24 6 0.000000546 0.000000043 0.000000009 25 6 0.000000939 0.000000047 0.000000222 26 6 0.000000969 0.000000067 0.000000252 27 6 0.000001403 0.000000079 0.000000304 28 6 0.000001798 0.000000151 0.000000451 29 6 0.000001790 0.000000132 0.000000388 30 6 0.000001349 0.000000137 0.000000316 31 6 0.000002243 0.000000176 0.000000495 32 1 -0.000001499 -0.000000556 -0.000000760 33 1 -0.000001459 -0.000000542 -0.000000752 34 1 -0.000001216 0.000000405 0.000000186 35 1 -0.000000664 0.000000820 0.000000690 36 1 0.000000258 -0.000000097 -0.000000047 37 1 0.000000000 0.000000030 0.000000013 38 1 0.000000676 0.000000044 0.000000147 39 1 0.000001429 0.000000114 0.000000322 40 1 0.000002085 0.000000168 0.000000479 41 1 0.000001326 0.000000087 0.000000300 42 1 -0.000000246 -0.000000561 -0.000000561 43 1 -0.000000500 -0.000000652 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000019 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.27D-11 DEPred=-4.29D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.77825843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00001 0.00001 1.14111 D31 -0.97569 0.00000 0.00000 0.00001 0.00001 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02491 D33 -3.05048 0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11591 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00007 -0.00007 -3.08475 D80 0.05723 -0.00000 0.00000 -0.00007 -0.00007 0.05716 D81 0.06743 -0.00000 0.00000 -0.00007 -0.00007 0.06736 D82 -3.07385 -0.00000 0.00000 -0.00007 -0.00007 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.849986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190617 5.354106 7.722202 2 9 0 -0.344626 7.429112 1.436362 3 9 0 2.935290 10.161327 4.811831 4 8 0 2.705972 5.928590 5.037251 5 1 0 1.759628 5.737544 4.981074 6 7 0 5.192517 6.072639 1.650330 7 7 0 4.919211 8.139598 2.530213 8 7 0 4.746491 7.191475 3.479069 9 7 0 1.871253 7.726626 8.747201 10 7 0 -0.085129 9.145829 15.957052 11 6 0 5.184444 7.418042 1.456077 12 6 0 4.908886 5.969453 2.936384 13 6 0 4.399286 7.547562 4.832453 14 6 0 2.894561 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109753 16 6 0 1.188528 7.401930 3.214835 17 6 0 0.434565 8.117069 2.295689 18 6 0 0.418756 9.513219 2.279190 19 6 0 1.253081 10.205480 3.141728 20 6 0 2.035533 9.495647 4.013517 21 6 0 2.541453 7.843361 6.467348 22 6 0 2.191631 7.121818 7.591972 23 6 0 1.765937 5.502187 9.344347 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087268 6.426582 12.139272 27 6 0 0.738351 6.892052 13.397492 28 6 0 0.568993 8.267556 13.606991 29 6 0 0.752905 9.169317 12.548700 30 6 0 1.101216 8.693363 11.295445 31 6 0 0.208373 8.751773 14.903174 32 1 0 5.385814 7.880668 0.499117 33 1 0 4.813284 5.058847 3.509630 34 1 0 1.163274 6.319337 3.177520 35 1 0 -0.289951 10.011560 1.617424 36 1 0 2.551167 8.921208 6.593092 37 1 0 1.619599 4.619117 9.951757 38 1 0 1.218459 5.359171 11.999971 39 1 0 0.597966 6.196833 14.217707 40 1 0 0.621738 10.233150 12.713736 41 1 0 1.244654 9.382797 10.471211 42 1 0 4.654368 8.595589 4.973358 43 1 0 4.976529 6.932575 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088363 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704889 5.639817 4.204152 4.794880 7 N 6.493146 5.423033 3.637185 4.009018 4.664713 8 N 5.283237 5.490774 3.725147 2.861211 3.645722 9 N 2.604125 7.645064 4.748377 4.206355 4.260590 10 N 9.347135 14.624120 11.591812 11.721046 11.640087 11 C 7.244802 5.529116 4.883174 4.602836 5.194135 12 C 5.538203 5.655091 4.998419 3.044362 3.761963 13 C 4.247365 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791875 2.493179 17 C 6.337564 1.348654 4.094335 4.179102 3.824817 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664725 4.185789 2.866172 2.986575 23 C 1.683341 8.408552 6.604444 4.429059 4.369621 24 C 2.562535 8.546221 6.069024 4.898914 4.877798 25 C 3.992492 9.772815 7.075508 6.358728 6.313709 26 C 4.677402 10.844706 8.429407 7.301157 7.222647 27 C 6.056671 12.022059 9.446071 8.642535 8.556400 28 C 6.763771 12.233638 9.302718 9.136623 9.067801 29 C 6.318064 11.301192 8.099755 8.410627 8.370157 30 C 5.010538 10.044417 6.896086 7.027390 7.002975 31 C 8.187783 13.542904 10.547896 10.561477 10.485230 32 H 8.292512 5.824112 5.459485 5.620215 6.150622 33 H 4.971048 6.043231 5.590876 2.744238 3.456963 34 H 4.758281 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179662 7.672416 5.200701 5.096878 38 H 4.386847 10.877395 8.813488 7.142577 7.049890 39 H 6.740795 12.875161 10.471428 9.423186 9.320719 40 H 7.154150 11.660860 8.233941 9.044428 9.016614 41 H 4.968123 9.379296 5.957595 6.602644 6.610195 42 H 4.912577 6.233856 2.330850 3.303515 4.067924 43 H 3.882248 6.730113 3.886251 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936248 6.025496 0.000000 10 N 15.555717 14.364398 13.522725 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788260 14.302704 13 C 3.595904 2.433339 1.441873 4.663504 12.100460 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958771 4.654578 12.075056 16 C 4.499625 3.864047 3.573963 5.583782 12.923911 17 C 5.218648 4.490830 4.566160 6.621067 13.709896 18 C 5.917926 4.712106 5.055640 6.865627 13.692070 19 C 5.901170 4.252333 4.626223 6.160210 12.928503 20 C 5.221895 3.514920 3.597796 5.056105 12.135386 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441846 7.958109 6.792561 2.305603 7.773701 24 C 8.859985 8.015756 6.988512 1.337404 6.858203 25 C 10.282708 9.326122 8.353181 2.437233 5.387201 26 C 11.269261 10.485811 9.432608 3.716300 4.831590 27 C 12.589950 11.710410 10.701866 4.858516 3.508415 28 C 13.006013 11.901083 11.008371 5.060241 2.592687 29 C 12.168568 10.899015 10.105385 4.217043 3.509945 30 C 10.799778 9.576693 8.754395 2.832152 4.831430 31 C 14.410320 13.253563 12.391094 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316013 4.223674 3.700136 5.788182 13.147776 35 H 6.750825 5.610063 6.065011 7.792654 14.367197 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153805 8.852149 7.634799 3.342289 7.711082 38 H 11.109332 10.540525 9.402666 4.075720 5.629974 39 H 13.381491 12.611306 11.554996 5.821337 3.491205 40 H 12.672838 11.249684 10.561460 4.855651 3.492996 41 H 10.215220 8.837837 8.121256 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975271 43 H 3.976755 3.231226 2.076993 4.543464 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365871 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121287 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433042 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833293 5.512343 3.559487 2.568578 3.622749 23 C 8.808036 7.152514 5.610283 4.727247 5.849972 24 C 9.018858 7.590070 5.664523 4.791295 5.769108 25 C 10.383949 9.015169 6.985199 6.162139 7.046380 26 C 11.484794 9.975313 8.100349 7.294059 8.253664 27 C 12.753109 11.299527 9.337667 8.555294 9.451387 28 C 13.025696 11.746395 9.601148 8.841506 9.606332 29 C 12.072771 10.950248 8.687155 7.940254 8.597437 30 C 10.729043 9.580811 7.345774 6.566465 7.266099 31 C 14.400157 13.154474 10.974210 10.236581 10.960849 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510025 3.769638 3.836550 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629053 7.865003 6.519947 5.672733 6.812819 38 H 11.451711 9.805116 8.141255 7.339043 8.390513 39 H 13.615665 12.079073 10.215552 9.441067 10.381690 40 H 12.469082 11.495885 9.143133 8.436061 8.970733 41 H 10.032689 9.047161 6.716799 5.958790 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499334 5.668193 6.089954 5.494954 4.297066 23 C 6.443085 7.635034 8.235273 7.801056 6.666195 24 C 6.553107 7.636259 8.005420 7.403246 6.311125 25 C 7.860050 8.854167 9.104443 8.441195 7.427832 26 C 8.978147 10.008990 10.353524 9.760295 8.737635 27 C 10.205348 11.173315 11.427567 10.790015 9.824478 28 C 10.446532 11.313101 11.397075 10.665142 9.782315 29 C 9.509704 10.311780 10.280699 9.477074 8.637186 30 C 8.183623 9.042795 9.079140 8.294134 7.385329 31 C 11.806780 12.625478 12.648677 11.896902 11.066910 32 H 5.022104 5.272421 5.523182 5.428410 5.116986 33 H 4.326176 5.477185 6.377091 6.268830 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692595 37 H 7.301779 8.500314 9.179463 8.815797 7.695208 38 H 9.019555 10.118971 10.601379 10.097345 9.031140 39 H 11.084414 12.076776 12.391882 11.797277 10.820087 40 H 9.928050 10.632429 10.461322 9.592846 8.845142 41 H 7.522099 8.312488 8.234581 7.375513 6.506922 42 H 4.065621 5.020521 5.103038 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611472 7.815834 9.848796 10.014922 11.361002 33 H 4.654334 5.272042 6.597484 7.208652 8.652897 34 H 3.878788 4.603139 6.249856 6.590042 7.960236 35 H 6.019942 7.085484 9.179677 8.917386 9.955663 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158202 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194951 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084218 5.896029 7.091712 43 H 2.764672 3.472125 5.189044 5.367207 6.681822 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493401 13.745703 13.970247 12.973701 11.643838 33 H 9.498663 10.850600 11.413435 10.727881 9.359918 34 H 8.962716 10.244822 10.626504 9.803561 8.458166 35 H 11.200807 12.229420 12.146153 11.013161 9.865956 36 H 6.255100 7.328276 7.317858 6.226120 4.926094 37 H 2.887131 4.220891 5.270258 5.310328 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293318 9.444747 9.557066 8.540280 7.252809 43 H 7.687961 8.939166 9.300273 8.493911 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013307 5.238458 3.875785 0.000000 35 H 13.354645 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801065 5.435324 4.512440 5.832503 37 H 6.602040 10.685246 7.203747 6.999233 10.108705 38 H 4.578058 12.489774 9.224904 8.874717 11.476816 39 H 2.673830 14.627321 11.564032 11.055330 13.194987 40 H 2.675628 13.320192 11.360371 10.322336 11.135907 41 H 4.595037 10.901755 8.938415 7.911343 9.007768 42 H 10.880832 4.589658 3.830965 4.538072 6.141137 43 H 10.675099 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806564 4.304342 4.960324 2.477911 42 H 2.674514 7.057379 8.464819 10.376243 8.880156 43 H 3.312647 6.016617 7.648416 9.759192 9.028146 41 42 43 41 H 0.000000 42 H 6.517073 0.000000 43 H 6.661522 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990528305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000066 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1744 549. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2134 1816. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000378 -0.000000044 -0.000000072 2 9 -0.000001355 0.000000841 0.000000604 3 9 0.000000121 -0.000000157 -0.000000127 4 8 -0.000000844 -0.000000128 -0.000000238 5 1 -0.000000949 0.000000189 0.000000014 6 7 -0.000001580 -0.000000601 -0.000000778 7 7 -0.000000979 -0.000000518 -0.000000712 8 7 -0.000000811 -0.000000603 -0.000000684 9 7 0.000000509 -0.000000018 0.000000003 10 7 0.000002595 0.000000215 0.000000599 11 6 -0.000001392 -0.000000452 -0.000000715 12 6 -0.000001499 -0.000000530 -0.000000713 13 6 -0.000000603 -0.000000470 -0.000000499 14 6 -0.000000486 0.000000006 -0.000000187 15 6 -0.000000491 0.000000044 0.000000163 16 6 -0.000000954 0.000000431 0.000000197 17 6 -0.000001017 0.000000626 0.000000416 18 6 -0.000000602 0.000000590 0.000000511 19 6 -0.000000270 0.000000333 0.000000348 20 6 -0.000000243 0.000000253 0.000000104 21 6 -0.000000043 -0.000000132 -0.000000164 22 6 0.000000050 0.000000036 0.000000051 23 6 0.000000094 0.000000019 -0.000000012 24 6 0.000000447 0.000000001 0.000000215 25 6 0.000000959 0.000000090 0.000000190 26 6 0.000001005 0.000000068 0.000000172 27 6 0.000001414 0.000000136 0.000000343 28 6 0.000001815 0.000000120 0.000000358 29 6 0.000001750 0.000000150 0.000000419 30 6 0.000001347 0.000000043 0.000000277 31 6 0.000002231 0.000000202 0.000000585 32 1 -0.000001481 -0.000000567 -0.000000794 33 1 -0.000001468 -0.000000523 -0.000000730 34 1 -0.000001245 0.000000379 0.000000208 35 1 -0.000000713 0.000000811 0.000000695 36 1 0.000000254 -0.000000068 -0.000000039 37 1 -0.000000002 0.000000005 0.000000027 38 1 0.000000693 0.000000037 0.000000141 39 1 0.000001440 0.000000108 0.000000338 40 1 0.000002068 0.000000159 0.000000479 41 1 0.000001308 0.000000100 0.000000286 42 1 -0.000000187 -0.000000534 -0.000000579 43 1 -0.000000505 -0.000000648 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000024 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.27D-11 DEPred=-7.85D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.77730838D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47461 0.52539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 -0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 -0.00000 -0.00000 1.95569 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2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00004 -0.00000 0.00004 -3.08471 D80 0.05716 0.00000 0.00004 -0.00000 0.00004 0.05720 D81 0.06736 0.00000 0.00004 -0.00000 0.00004 0.06740 D82 -3.07392 0.00000 0.00004 -0.00000 0.00004 -3.07388 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.069990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190603 5.354108 7.722198 2 9 0 -0.344621 7.429130 1.436352 3 9 0 2.935297 10.161328 4.811832 4 8 0 2.705961 5.928593 5.037248 5 1 0 1.759617 5.737550 4.981068 6 7 0 5.192519 6.072623 1.650338 7 7 0 4.919216 8.139586 2.530215 8 7 0 4.746491 7.191466 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085120 9.145823 15.957056 11 6 0 5.184450 7.418027 1.456082 12 6 0 4.908883 5.969442 2.936392 13 6 0 4.399283 7.547557 4.832456 14 6 0 2.894555 7.320996 5.129490 15 6 0 2.003236 8.103132 4.109750 16 6 0 1.188528 7.401940 3.214829 17 6 0 0.434571 8.117083 2.295682 18 6 0 0.418766 9.513233 2.279185 19 6 0 1.253091 10.205490 3.141727 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541447 7.843362 6.467347 22 6 0 2.191623 7.121820 7.591970 23 6 0 1.765926 5.502188 9.344344 24 6 0 1.638470 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087308 6.426584 12.139280 27 6 0 0.738395 6.892053 13.397501 28 6 0 0.568998 8.267553 13.606993 29 6 0 0.752868 9.169312 12.548694 30 6 0 1.101176 8.693359 11.295438 31 6 0 0.208380 8.751769 14.903178 32 1 0 5.385825 7.880649 0.499121 33 1 0 4.813277 5.058838 3.509641 34 1 0 1.163270 6.319347 3.177512 35 1 0 -0.289938 10.011578 1.617419 36 1 0 2.551164 8.921209 6.593091 37 1 0 1.619583 4.619119 9.951752 38 1 0 1.218533 5.359176 11.999985 39 1 0 0.598042 6.196835 14.217724 40 1 0 0.621671 10.233142 12.713724 41 1 0 1.244583 9.382793 10.471196 42 1 0 4.654369 8.595583 4.973359 43 1 0 4.976521 6.932569 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639823 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645070 4.748377 4.206355 4.260592 10 N 9.347134 14.624132 11.591815 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493179 17 C 6.337567 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068315 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369623 24 C 2.562535 8.546228 6.069024 4.898914 4.877801 25 C 3.992491 9.772824 7.075508 6.358728 6.313711 26 C 4.677401 10.844731 8.429405 7.301157 7.222656 27 C 6.056670 12.022083 9.446071 8.642535 8.556408 28 C 6.763770 12.233649 9.302720 9.136623 9.067804 29 C 6.318063 11.301188 8.099760 8.410627 8.370154 30 C 5.010538 10.044410 6.896090 7.027390 7.002971 31 C 8.187782 13.542916 10.547899 10.561477 10.485232 32 H 8.292508 5.824112 5.459493 5.620212 6.150619 33 H 4.971040 6.043238 5.590879 2.744237 3.456963 34 H 4.758284 2.556755 4.535626 2.447693 1.986689 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096881 38 H 4.386845 10.877431 8.813483 7.142576 7.049903 39 H 6.740794 12.875195 10.471426 9.423185 9.320730 40 H 7.154149 11.660846 8.233949 9.044429 9.016608 41 H 4.968123 9.379274 5.957602 6.602645 6.610186 42 H 4.912577 6.233854 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936248 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654580 12.075061 16 C 4.499628 3.864046 3.573964 5.583786 12.923919 17 C 5.218655 4.490830 4.566162 6.621071 13.709906 18 C 5.917935 4.712109 5.055644 6.865631 13.692080 19 C 5.901180 4.252338 4.626228 6.160212 12.928510 20 C 5.221902 3.514924 3.597800 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441839 7.958106 6.792556 2.305603 7.773700 24 C 8.859980 8.015754 6.988508 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269247 10.485801 9.432594 3.716300 4.831590 27 C 12.589937 11.710402 10.701855 4.858516 3.508415 28 C 13.006009 11.901083 11.008368 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217045 3.509945 30 C 10.799781 9.576702 8.754401 2.832154 4.831430 31 C 14.410316 13.253563 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986990 34 H 4.316014 4.223670 3.700135 5.788186 13.147783 35 H 6.750836 5.610066 6.065015 7.792657 14.367209 36 H 6.286653 4.767134 4.184325 2.555288 9.730585 37 H 9.153798 8.852145 7.634795 3.342288 7.711078 38 H 11.109310 10.540507 9.402644 4.075718 5.629975 39 H 13.381474 12.611292 11.554979 5.821336 3.491206 40 H 12.672848 11.249699 10.561472 4.855653 3.492996 41 H 10.215231 8.837855 8.121271 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543458 11.802755 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565737 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152507 5.610279 4.727246 5.849974 24 C 9.018855 7.590063 5.664520 4.791295 5.769111 25 C 10.383946 9.015163 6.985195 6.162139 7.046383 26 C 11.484783 9.975297 8.100336 7.294057 8.253671 27 C 12.753100 11.299513 9.337655 8.555292 9.451394 28 C 13.025695 11.746389 9.601145 8.841507 9.606336 29 C 12.072777 10.950250 8.687161 7.940257 8.597437 30 C 10.729050 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154468 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672734 6.812820 38 H 11.451692 9.805092 8.141232 7.339039 8.390522 39 H 13.615651 12.079053 10.215535 9.441065 10.381699 40 H 12.469095 11.495893 9.143146 8.436065 8.970732 41 H 10.032704 9.047173 6.716816 5.958795 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443089 7.635039 8.235277 7.801058 6.666197 24 C 6.553112 7.636265 8.005425 7.403249 6.311127 25 C 7.860056 8.854174 9.104450 8.441199 7.427835 26 C 8.978162 10.009010 10.353542 9.760306 8.737641 27 C 10.205363 11.173334 11.427586 10.790028 9.824485 28 C 10.446539 11.313110 11.397084 10.665148 9.782320 29 C 9.509702 10.311777 10.280696 9.477073 8.637187 30 C 8.183620 9.042790 9.079135 8.294132 7.385330 31 C 11.806787 12.625487 12.648687 11.896909 11.066915 32 H 5.022104 5.272423 5.523190 5.428420 5.116993 33 H 4.326181 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301783 8.500319 9.179466 8.815799 7.695210 38 H 9.019576 10.118999 10.601404 10.097361 9.031148 39 H 11.084433 12.076803 12.391907 11.797293 10.820096 40 H 9.928043 10.632418 10.461312 9.592841 8.845142 41 H 7.522086 8.312471 8.234563 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654332 5.272038 6.597474 7.208644 8.652888 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019942 7.085485 9.179681 8.917391 9.955670 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493392 13.745695 13.970248 12.973710 11.643846 33 H 9.498644 10.850582 11.413426 10.727880 9.359918 34 H 8.962731 10.244837 10.626511 9.803559 8.458162 35 H 11.200828 12.229442 12.146163 11.013157 9.865949 36 H 6.255097 7.328275 7.317860 6.226125 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293304 9.444736 9.557065 8.540291 7.252821 43 H 7.687938 8.939146 9.300264 8.493916 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831816 4.165772 0.000000 34 H 12.013314 5.238455 3.875789 0.000000 35 H 13.354655 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602037 10.685242 7.203738 6.999238 10.108709 38 H 4.578058 12.489757 9.224876 8.874740 11.476846 39 H 2.673830 14.627309 11.564009 11.055351 13.195017 40 H 2.675628 13.320207 11.360376 10.322328 11.135893 41 H 4.595037 10.901770 8.938424 7.911330 9.007746 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674515 7.057378 8.464796 10.376226 8.880175 43 H 3.312646 6.016612 7.648380 9.759163 9.028160 41 42 43 41 H 0.000000 42 H 6.517097 0.000000 43 H 6.661542 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988817122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2307. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2825 1250. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000084 2 9 -0.000001377 0.000000835 0.000000603 3 9 0.000000143 -0.000000103 -0.000000079 4 8 -0.000000872 -0.000000065 -0.000000195 5 1 -0.000000935 0.000000173 0.000000027 6 7 -0.000001661 -0.000000534 -0.000000817 7 7 -0.000000931 -0.000000534 -0.000000641 8 7 -0.000000940 -0.000000494 -0.000000637 9 7 0.000000483 0.000000010 0.000000067 10 7 0.000002595 0.000000217 0.000000610 11 6 -0.000001371 -0.000000569 -0.000000750 12 6 -0.000001374 -0.000000530 -0.000000728 13 6 -0.000000512 -0.000000482 -0.000000556 14 6 -0.000000504 -0.000000103 -0.000000186 15 6 -0.000000555 0.000000135 0.000000059 16 6 -0.000000941 0.000000387 0.000000238 17 6 -0.000000993 0.000000612 0.000000443 18 6 -0.000000651 0.000000614 0.000000499 19 6 -0.000000270 0.000000389 0.000000315 20 6 -0.000000239 0.000000123 0.000000097 21 6 -0.000000045 -0.000000078 -0.000000082 22 6 0.000000050 -0.000000039 -0.000000026 23 6 0.000000076 -0.000000001 0.000000007 24 6 0.000000504 0.000000017 0.000000099 25 6 0.000000946 0.000000070 0.000000209 26 6 0.000000978 0.000000062 0.000000229 27 6 0.000001399 0.000000129 0.000000326 28 6 0.000001800 0.000000140 0.000000433 29 6 0.000001775 0.000000126 0.000000421 30 6 0.000001352 0.000000106 0.000000302 31 6 0.000002251 0.000000170 0.000000487 32 1 -0.000001492 -0.000000561 -0.000000770 33 1 -0.000001463 -0.000000540 -0.000000739 34 1 -0.000001229 0.000000395 0.000000195 35 1 -0.000000683 0.000000816 0.000000693 36 1 0.000000257 -0.000000087 -0.000000043 37 1 -0.000000001 0.000000020 0.000000020 38 1 0.000000681 0.000000039 0.000000142 39 1 0.000001432 0.000000112 0.000000322 40 1 0.000002082 0.000000163 0.000000476 41 1 0.000001322 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000568 43 1 -0.000000501 -0.000000651 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.14D-11 DEPred=-7.07D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.34206436D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00004 -0.00004 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00004 -0.00004 0.05716 D81 0.06740 -0.00000 0.00000 -0.00004 -0.00004 0.06736 D82 -3.07388 -0.00000 0.00000 -0.00004 -0.00004 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.294387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190619 5.354107 7.722202 2 9 0 -0.344628 7.429112 1.436365 3 9 0 2.935290 10.161327 4.811831 4 8 0 2.705974 5.928591 5.037251 5 1 0 1.759630 5.737544 4.981074 6 7 0 5.192518 6.072637 1.650330 7 7 0 4.919211 8.139597 2.530211 8 7 0 4.746492 7.191475 3.479068 9 7 0 1.871254 7.726626 8.747201 10 7 0 -0.085131 9.145829 15.957050 11 6 0 5.184444 7.418041 1.456076 12 6 0 4.908887 5.969453 2.936384 13 6 0 4.399287 7.547562 4.832452 14 6 0 2.894562 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109754 16 6 0 1.188527 7.401930 3.214836 17 6 0 0.434564 8.117069 2.295691 18 6 0 0.418754 9.513219 2.279192 19 6 0 1.253079 10.205480 3.141730 20 6 0 2.035533 9.495647 4.013518 21 6 0 2.541454 7.843361 6.467348 22 6 0 2.191632 7.121818 7.591972 23 6 0 1.765938 5.502187 9.344347 24 6 0 1.638475 6.848870 9.729041 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087265 6.426582 12.139271 27 6 0 0.738349 6.892052 13.397490 28 6 0 0.568992 8.267556 13.606990 29 6 0 0.752906 9.169317 12.548700 30 6 0 1.101218 8.693363 11.295445 31 6 0 0.208371 8.751773 14.903173 32 1 0 5.385813 7.880666 0.499115 33 1 0 4.813286 5.058847 3.509632 34 1 0 1.163274 6.319337 3.177521 35 1 0 -0.289955 10.011560 1.617428 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619601 4.619117 9.951756 38 1 0 1.218455 5.359171 11.999970 39 1 0 0.597961 6.196833 14.217706 40 1 0 0.621741 10.233150 12.713736 41 1 0 1.244657 9.382798 10.471211 42 1 0 4.654369 8.595590 4.973356 43 1 0 4.976531 6.932576 5.526983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811410 5.704892 5.639818 4.204151 4.794879 7 N 6.493145 5.423034 3.637186 4.009017 4.664712 8 N 5.283237 5.490775 3.725148 2.861210 3.645721 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347135 14.624116 11.591812 11.721046 11.640087 11 C 7.244801 5.529118 4.883175 4.602834 5.194134 12 C 5.538202 5.655094 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791876 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664724 4.185789 2.866172 2.986575 23 C 1.683341 8.408550 6.604444 4.429059 4.369621 24 C 2.562535 8.546219 6.069024 4.898915 4.877799 25 C 3.992492 9.772813 7.075508 6.358728 6.313709 26 C 4.677402 10.844703 8.429407 7.301157 7.222647 27 C 6.056671 12.022055 9.446072 8.642535 8.556400 28 C 6.763771 12.233634 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099755 8.410627 8.370157 30 C 5.010538 10.044415 6.896086 7.027390 7.002975 31 C 8.187783 13.542901 10.547896 10.561477 10.485230 32 H 8.292512 5.824114 5.459487 5.620214 6.150620 33 H 4.971047 6.043234 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179660 7.672416 5.200701 5.096879 38 H 4.386847 10.877391 8.813488 7.142577 7.049889 39 H 6.740795 12.875157 10.471428 9.423186 9.320719 40 H 7.154150 11.660858 8.233941 9.044429 9.016615 41 H 4.968123 9.379294 5.957595 6.602645 6.610195 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882249 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008249 6.936249 6.025496 0.000000 10 N 15.555717 14.364399 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788259 14.302704 13 C 3.595904 2.433339 1.441873 4.663504 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654577 12.075055 16 C 4.499627 3.864048 3.573964 5.583781 12.923909 17 C 5.218651 4.490832 4.566161 6.621065 13.709893 18 C 5.917930 4.712108 5.055642 6.865625 13.692066 19 C 5.901174 4.252335 4.626225 6.160208 12.928499 20 C 5.221897 3.514921 3.597797 5.056104 12.135385 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441846 7.958110 6.792561 2.305603 7.773701 24 C 8.859985 8.015757 6.988512 1.337405 6.858203 25 C 10.282708 9.326123 8.353182 2.437233 5.387201 26 C 11.269261 10.485812 9.432609 3.716300 4.831590 27 C 12.589950 11.710412 10.701867 4.858516 3.508415 28 C 13.006013 11.901084 11.008372 5.060241 2.592687 29 C 12.168568 10.899015 10.105385 4.217043 3.509945 30 C 10.799777 9.576694 8.754395 2.832152 4.831430 31 C 14.410320 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573031 13.986999 34 H 4.316015 4.223674 3.700136 5.788181 13.147774 35 H 6.750830 5.610065 6.065013 7.792651 14.367192 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852149 7.634799 3.342289 7.711082 38 H 11.109332 10.540526 9.402667 4.075720 5.629974 39 H 13.381491 12.611307 11.554997 5.821337 3.491205 40 H 12.672838 11.249684 10.561460 4.855651 3.492996 41 H 10.215219 8.837837 8.121256 2.471384 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543464 11.802763 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868581 2.433043 20 C 4.557697 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512342 3.559487 2.568578 3.622748 23 C 8.808036 7.152513 5.610284 4.727247 5.849971 24 C 9.018858 7.590069 5.664524 4.791295 5.769107 25 C 10.383949 9.015169 6.985200 6.162139 7.046378 26 C 11.484795 9.975313 8.100351 7.294059 8.253663 27 C 12.753110 11.299527 9.337668 8.555294 9.451386 28 C 13.025697 11.746395 9.601149 8.841506 9.606331 29 C 12.072771 10.950247 8.687155 7.940254 8.597436 30 C 10.729043 9.580811 7.345774 6.566465 7.266098 31 C 14.400158 13.154474 10.974211 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510025 3.769640 3.836551 2.794793 2.180940 35 H 6.059820 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629053 7.865002 6.519948 5.672734 6.812818 38 H 11.451712 9.805117 8.141256 7.339043 8.390511 39 H 13.615666 12.079073 10.215554 9.441067 10.381688 40 H 12.469082 11.495884 9.143133 8.436061 8.970733 41 H 10.032689 9.047161 6.716798 5.958790 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089953 5.494953 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553106 7.636257 8.005418 7.403244 6.311124 25 C 7.860048 8.854164 9.104440 8.441192 7.427831 26 C 8.978145 10.008987 10.353520 9.760292 8.737633 27 C 10.205346 11.173312 11.427564 10.790013 9.824477 28 C 10.446530 11.313098 11.397072 10.665139 9.782314 29 C 9.509702 10.311777 10.280696 9.477072 8.637185 30 C 8.183622 9.042793 9.079137 8.294132 7.385328 31 C 11.806778 12.625474 12.648674 11.896899 11.066908 32 H 5.022105 5.272423 5.523186 5.428414 5.116989 33 H 4.326179 5.477188 6.377094 6.268833 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301778 8.500312 9.179461 8.815795 7.695208 38 H 9.019553 10.118968 10.601375 10.097342 9.031139 39 H 11.084411 12.076773 12.391878 11.797274 10.820085 40 H 9.928049 10.632427 10.461320 9.592844 8.845141 41 H 7.522098 8.312487 8.234579 7.375511 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989062 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220160 4.265554 2.794515 29 C 6.476103 5.552597 4.974128 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014923 11.361003 33 H 4.654334 5.272042 6.597483 7.208652 8.652896 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019941 7.085482 9.179674 8.917382 9.955660 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944405 38 H 6.207369 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877189 5.059282 4.653594 3.405199 40 H 6.958000 6.194950 5.919796 4.625527 3.406408 41 H 4.481347 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091713 43 H 2.764672 3.472125 5.189045 5.367207 6.681823 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493402 13.745704 13.970248 12.973702 11.643839 33 H 9.498663 10.850599 11.413435 10.727880 9.359917 34 H 8.962714 10.244820 10.626503 9.803560 8.458165 35 H 11.200802 12.229415 12.146149 11.013157 9.865952 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321307 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444749 9.557067 8.540281 7.252810 43 H 7.687962 8.939168 9.300273 8.493911 7.168932 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831825 4.165772 0.000000 34 H 12.013305 5.238458 3.875787 0.000000 35 H 13.354640 6.164875 7.358864 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832502 37 H 6.602041 10.685246 7.203746 6.999232 10.108702 38 H 4.578058 12.489774 9.224903 8.874715 11.476811 39 H 2.673830 14.627322 11.564032 11.055328 13.194981 40 H 2.675628 13.320193 11.360370 10.322335 11.135903 41 H 4.595037 10.901755 8.938414 7.911342 9.007766 42 H 10.880834 4.589658 3.830965 4.538072 6.141137 43 H 10.675100 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328984 4.661680 2.450519 0.000000 40 H 6.550280 6.335741 4.961976 4.307476 0.000000 41 H 4.118233 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057380 8.464822 10.376246 8.880156 43 H 3.312647 6.016618 7.648418 9.759193 9.028145 41 42 43 41 H 0.000000 42 H 6.517073 0.000000 43 H 6.661520 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990350051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2097 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2361 1845. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 -0.000000043 -0.000000085 2 9 -0.000001362 0.000000840 0.000000606 3 9 0.000000125 -0.000000137 -0.000000108 4 8 -0.000000859 -0.000000099 -0.000000220 5 1 -0.000000940 0.000000183 0.000000020 6 7 -0.000001622 -0.000000587 -0.000000784 7 7 -0.000000957 -0.000000520 -0.000000683 8 7 -0.000000872 -0.000000566 -0.000000667 9 7 0.000000497 -0.000000009 0.000000037 10 7 0.000002595 0.000000216 0.000000605 11 6 -0.000001380 -0.000000490 -0.000000730 12 6 -0.000001437 -0.000000531 -0.000000721 13 6 -0.000000565 -0.000000475 -0.000000518 14 6 -0.000000491 -0.000000049 -0.000000185 15 6 -0.000000519 0.000000093 0.000000117 16 6 -0.000000954 0.000000412 0.000000208 17 6 -0.000001008 0.000000614 0.000000428 18 6 -0.000000624 0.000000600 0.000000507 19 6 -0.000000262 0.000000349 0.000000342 20 6 -0.000000237 0.000000205 0.000000098 21 6 -0.000000045 -0.000000108 -0.000000126 22 6 0.000000048 0.000000006 0.000000017 23 6 0.000000080 0.000000015 0.000000002 24 6 0.000000477 0.000000013 0.000000163 25 6 0.000000952 0.000000078 0.000000197 26 6 0.000000997 0.000000066 0.000000194 27 6 0.000001413 0.000000121 0.000000333 28 6 0.000001810 0.000000131 0.000000382 29 6 0.000001759 0.000000147 0.000000411 30 6 0.000001345 0.000000070 0.000000288 31 6 0.000002233 0.000000195 0.000000560 32 1 -0.000001485 -0.000000564 -0.000000787 33 1 -0.000001465 -0.000000524 -0.000000737 34 1 -0.000001237 0.000000385 0.000000204 35 1 -0.000000701 0.000000814 0.000000691 36 1 0.000000255 -0.000000076 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000689 0.000000041 0.000000143 39 1 0.000001438 0.000000109 0.000000335 40 1 0.000002071 0.000000160 0.000000477 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000202 -0.000000542 -0.000000575 43 1 -0.000000503 -0.000000648 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000014 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.68D-11 DEPred=-2.29D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.38996064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08470 D80 0.05716 0.00000 0.00000 0.00005 0.00005 0.05721 D81 0.06736 0.00000 0.00000 0.00005 0.00005 0.06741 D82 -3.07392 0.00000 0.00000 0.00005 0.00005 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.924571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344620 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737552 4.981066 6 7 0 5.192520 6.072617 1.650341 7 7 0 4.919218 8.139581 2.530215 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085118 9.145821 15.957057 11 6 0 5.184452 7.418020 1.456083 12 6 0 4.908883 5.969438 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418768 9.513238 2.279186 19 6 0 1.253093 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765923 5.502189 9.344343 24 6 0 1.638468 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087320 6.426585 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880641 0.499122 33 1 0 4.813275 5.058834 3.509645 34 1 0 1.163269 6.319351 3.177510 35 1 0 -0.289937 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619578 4.619120 9.951751 38 1 0 1.218555 5.359178 11.999989 39 1 0 0.598064 6.196835 14.217729 40 1 0 0.621650 10.233139 12.713720 41 1 0 1.244561 9.382791 10.471191 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932568 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704898 5.639826 4.204148 4.794877 7 N 6.493141 5.423031 3.637194 4.009013 4.664709 8 N 5.283231 5.490776 3.725153 2.861208 3.645719 9 N 2.604125 7.645070 4.748377 4.206355 4.260593 10 N 9.347134 14.624133 11.591816 11.721046 11.640091 11 C 7.244795 5.529119 4.883184 4.602831 5.194131 12 C 5.538194 5.655099 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408559 6.604443 4.429059 4.369624 24 C 2.562535 8.546229 6.069024 4.898914 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022088 9.446071 8.642535 8.556410 28 C 6.763770 12.233650 9.302721 9.136623 9.067805 29 C 6.318063 11.301185 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824113 5.459497 5.620210 6.150617 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877440 8.813481 7.142576 7.049907 39 H 6.740794 12.875203 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364400 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302696 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075062 16 C 4.499631 3.864045 3.573965 5.583786 12.923919 17 C 5.218659 4.490831 4.566164 6.621071 13.709907 18 C 5.917942 4.712112 5.055646 6.865630 13.692080 19 C 5.901185 4.252342 4.626231 6.160211 12.928510 20 C 5.221906 3.514927 3.597802 5.056106 12.135393 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441837 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485798 9.432591 3.716299 4.831590 27 C 12.589933 11.710400 10.701851 4.858516 3.508415 28 C 13.006007 11.901084 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799783 9.576705 8.754404 2.832154 4.831430 31 C 14.410315 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573023 13.986987 34 H 4.316015 4.223669 3.700135 5.788187 13.147784 35 H 6.750843 5.610070 6.065018 7.792656 14.367208 36 H 6.286654 4.767135 4.184326 2.555288 9.730586 37 H 9.153795 8.852144 7.634793 3.342288 7.711077 38 H 11.109302 10.540501 9.402637 4.075717 5.629975 39 H 13.381468 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543456 11.802753 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365873 3.996328 3.598176 2.565737 1.398679 17 C 4.873909 5.004236 4.741152 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808030 7.152504 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015161 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746387 9.601145 8.841507 9.606337 29 C 12.072780 10.950250 8.687163 7.940257 8.597437 30 C 10.729053 9.580815 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186192 34 H 4.510022 3.769641 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196504 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864992 6.519944 5.672734 6.812820 38 H 11.451687 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716822 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668196 6.089955 5.494954 4.297066 23 C 6.443090 7.635039 8.235277 7.801058 6.666196 24 C 6.553112 7.636265 8.005425 7.403248 6.311127 25 C 7.860056 8.854174 9.104450 8.441199 7.427835 26 C 8.978165 10.009014 10.353545 9.760308 8.737642 27 C 10.205366 11.173338 11.427589 10.790029 9.824486 28 C 10.446540 11.313111 11.397084 10.665148 9.782320 29 C 9.509700 10.311774 10.280693 9.477071 8.637187 30 C 8.183617 9.042787 9.079131 8.294129 7.385329 31 C 11.806788 12.625488 12.648687 11.896910 11.066915 32 H 5.022105 5.272426 5.523196 5.428426 5.116998 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301784 8.500319 9.179466 8.815798 7.695210 38 H 9.019582 10.119006 10.601410 10.097364 9.031149 39 H 11.084438 12.076809 12.391912 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592837 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848791 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603142 6.249861 6.590048 7.960243 35 H 6.019941 7.085485 9.179680 8.917390 9.955670 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896028 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643849 33 H 9.498638 10.850576 11.413422 10.727878 9.359918 34 H 8.962735 10.244841 10.626512 9.803557 8.458160 35 H 11.200832 12.229445 12.146163 11.013152 9.865944 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444734 9.557066 8.540295 7.252825 43 H 7.687932 8.939140 9.300262 8.493918 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354655 6.164886 7.358873 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203734 6.999238 10.108708 38 H 4.578058 12.489751 9.224867 8.874746 11.476853 39 H 2.673830 14.627305 11.564001 11.055356 13.195022 40 H 2.675627 13.320212 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938426 7.911325 9.007737 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674516 7.057379 8.464790 10.376222 8.880181 43 H 3.312645 6.016611 7.648370 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661549 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988154374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000047 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2620 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000000035 -0.000000108 2 9 -0.000001390 0.000000834 0.000000606 3 9 0.000000137 -0.000000084 -0.000000066 4 8 -0.000000893 -0.000000020 -0.000000166 5 1 -0.000000921 0.000000166 0.000000037 6 7 -0.000001720 -0.000000528 -0.000000803 7 7 -0.000000895 -0.000000517 -0.000000614 8 7 -0.000001023 -0.000000458 -0.000000623 9 7 0.000000464 0.000000011 0.000000133 10 7 0.000002598 0.000000216 0.000000613 11 6 -0.000001361 -0.000000607 -0.000000761 12 6 -0.000001286 -0.000000544 -0.000000746 13 6 -0.000000459 -0.000000485 -0.000000576 14 6 -0.000000513 -0.000000200 -0.000000190 15 6 -0.000000596 0.000000223 -0.000000012 16 6 -0.000000944 0.000000351 0.000000255 17 6 -0.000000979 0.000000595 0.000000457 18 6 -0.000000681 0.000000633 0.000000490 19 6 -0.000000257 0.000000401 0.000000309 20 6 -0.000000219 0.000000069 0.000000105 21 6 -0.000000045 -0.000000040 -0.000000026 22 6 0.000000050 -0.000000078 -0.000000078 23 6 0.000000055 0.000000000 0.000000041 24 6 0.000000540 0.000000044 0.000000019 25 6 0.000000941 0.000000044 0.000000220 26 6 0.000000973 0.000000073 0.000000241 27 6 0.000001405 0.000000075 0.000000303 28 6 0.000001798 0.000000157 0.000000445 29 6 0.000001787 0.000000134 0.000000385 30 6 0.000001347 0.000000128 0.000000317 31 6 0.000002243 0.000000176 0.000000497 32 1 -0.000001498 -0.000000556 -0.000000761 33 1 -0.000001458 -0.000000537 -0.000000754 34 1 -0.000001216 0.000000403 0.000000186 35 1 -0.000000667 0.000000821 0.000000688 36 1 0.000000258 -0.000000097 -0.000000047 37 1 0.000000001 0.000000030 0.000000012 38 1 0.000000677 0.000000045 0.000000149 39 1 0.000001430 0.000000113 0.000000325 40 1 0.000002083 0.000000167 0.000000479 41 1 0.000001324 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000563 43 1 -0.000000498 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000017 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.23D-11 DEPred=-3.92D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.73843984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05721 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06735 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.889530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344629 7.429109 1.436366 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737543 4.981074 6 7 0 5.192518 6.072640 1.650329 7 7 0 4.919210 8.139599 2.530211 8 7 0 4.746492 7.191477 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085132 9.145830 15.957050 11 6 0 5.184443 7.418043 1.456075 12 6 0 4.908887 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894562 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401929 3.214837 17 6 0 0.434563 8.117067 2.295692 18 6 0 0.418753 9.513217 2.279193 19 6 0 1.253078 10.205479 3.141730 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541455 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344348 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087260 6.426581 12.139269 27 6 0 0.738343 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101223 8.693363 11.295446 31 6 0 0.208371 8.751774 14.903172 32 1 0 5.385812 7.880669 0.499115 33 1 0 4.813287 5.058848 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289957 10.011557 1.617428 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218444 5.359170 11.999968 39 1 0 0.597950 6.196832 14.217703 40 1 0 0.621751 10.233151 12.713738 41 1 0 1.244668 9.382798 10.471213 42 1 0 4.654369 8.595590 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704891 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283237 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645062 4.748377 4.206355 4.260590 10 N 9.347135 14.624115 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194135 12 C 5.538203 5.655093 4.998419 3.044362 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337563 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664724 4.185789 2.866172 2.986575 23 C 1.683341 8.408550 6.604444 4.429059 4.369621 24 C 2.562535 8.546218 6.069024 4.898914 4.877798 25 C 3.992492 9.772812 7.075508 6.358728 6.313708 26 C 4.677402 10.844700 8.429407 7.301157 7.222646 27 C 6.056672 12.022052 9.446072 8.642535 8.556399 28 C 6.763771 12.233633 9.302718 9.136623 9.067801 29 C 6.318064 11.301191 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542900 10.547896 10.561477 10.485229 32 H 8.292512 5.824113 5.459485 5.620215 6.150621 33 H 4.971048 6.043232 5.590876 2.744238 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877386 8.813489 7.142577 7.049887 39 H 6.740795 12.875153 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016615 41 H 4.968123 9.379298 5.957594 6.602645 6.610197 42 H 4.912578 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923908 17 C 5.218650 4.490831 4.566161 6.621065 13.709892 18 C 5.917928 4.712107 5.055641 6.865625 13.692065 19 C 5.901171 4.252334 4.626224 6.160208 12.928499 20 C 5.221896 3.514920 3.597796 5.056104 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485813 9.432610 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253563 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316014 4.223675 3.700136 5.788181 13.147773 35 H 6.750828 5.610064 6.065012 7.792651 14.367191 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109335 10.540529 9.402670 4.075720 5.629974 39 H 13.381494 12.611309 11.554999 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855651 3.492996 41 H 10.215218 8.837835 8.121254 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231226 2.076993 4.543465 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741152 3.836111 2.398280 18 C 5.270586 5.757731 5.121288 4.365739 2.801767 19 C 5.105571 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559487 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383949 9.015170 6.985200 6.162139 7.046378 26 C 11.484796 9.975316 8.100353 7.294059 8.253662 27 C 12.753111 11.299530 9.337670 8.555294 9.451385 28 C 13.025697 11.746396 9.601149 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597436 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059818 6.716116 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519948 5.672734 6.812818 38 H 11.451715 9.805120 8.141260 7.339044 8.390510 39 H 13.615668 12.079076 10.215556 9.441068 10.381687 40 H 12.469080 11.495883 9.143131 8.436061 8.970733 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089953 5.494953 4.297065 23 C 6.443084 7.635032 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005418 7.403244 6.311124 25 C 7.860048 8.854164 9.104440 8.441192 7.427831 26 C 8.978143 10.008985 10.353518 9.760291 8.737633 27 C 10.205344 11.173309 11.427561 10.790011 9.824476 28 C 10.446530 11.313098 11.397071 10.665138 9.782313 29 C 9.509703 10.311778 10.280697 9.477072 8.637185 30 C 8.183623 9.042795 9.079139 8.294133 7.385329 31 C 11.806777 12.625474 12.648673 11.896899 11.066908 32 H 5.022105 5.272422 5.523185 5.428411 5.116987 33 H 4.326177 5.477186 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301778 8.500312 9.179461 8.815795 7.695208 38 H 9.019550 10.118964 10.601372 10.097340 9.031138 39 H 11.084409 12.076769 12.391875 11.797272 10.820084 40 H 9.928050 10.632429 10.461322 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179674 8.917382 9.955659 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091713 43 H 2.764672 3.472126 5.189046 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493403 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962712 10.244818 10.626502 9.803560 8.458165 35 H 11.200800 12.229413 12.146148 11.013159 9.865954 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293321 9.444751 9.557067 8.540280 7.252808 43 H 7.687966 8.939171 9.300274 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013305 5.238459 3.875786 0.000000 35 H 13.354639 6.164873 7.358862 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108702 38 H 4.578058 12.489777 9.224908 8.874712 11.476807 39 H 2.673830 14.627324 11.564035 11.055325 13.194978 40 H 2.675628 13.320190 11.360369 10.322336 11.135906 41 H 4.595037 10.901753 8.938413 7.911344 9.007770 42 H 10.880834 4.589658 3.830965 4.538072 6.141138 43 H 10.675101 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057380 8.464825 10.376248 8.880153 43 H 3.312647 6.016619 7.648423 9.759197 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990660111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000375 -0.000000043 -0.000000076 2 9 -0.000001359 0.000000841 0.000000605 3 9 0.000000118 -0.000000151 -0.000000124 4 8 -0.000000850 -0.000000112 -0.000000229 5 1 -0.000000946 0.000000186 0.000000017 6 7 -0.000001598 -0.000000594 -0.000000777 7 7 -0.000000968 -0.000000515 -0.000000706 8 7 -0.000000838 -0.000000590 -0.000000668 9 7 0.000000503 -0.000000011 0.000000020 10 7 0.000002594 0.000000216 0.000000603 11 6 -0.000001388 -0.000000472 -0.000000719 12 6 -0.000001470 -0.000000530 -0.000000726 13 6 -0.000000587 -0.000000470 -0.000000504 14 6 -0.000000489 -0.000000024 -0.000000188 15 6 -0.000000506 0.000000071 0.000000139 16 6 -0.000000953 0.000000421 0.000000204 17 6 -0.000001012 0.000000621 0.000000421 18 6 -0.000000611 0.000000594 0.000000509 19 6 -0.000000268 0.000000339 0.000000343 20 6 -0.000000235 0.000000232 0.000000109 21 6 -0.000000043 -0.000000119 -0.000000146 22 6 0.000000051 0.000000020 0.000000032 23 6 0.000000089 0.000000017 -0.000000005 24 6 0.000000458 0.000000003 0.000000192 25 6 0.000000958 0.000000084 0.000000193 26 6 0.000001001 0.000000070 0.000000182 27 6 0.000001414 0.000000134 0.000000340 28 6 0.000001811 0.000000128 0.000000373 29 6 0.000001752 0.000000145 0.000000419 30 6 0.000001344 0.000000055 0.000000284 31 6 0.000002235 0.000000194 0.000000561 32 1 -0.000001483 -0.000000565 -0.000000790 33 1 -0.000001467 -0.000000524 -0.000000732 34 1 -0.000001241 0.000000382 0.000000205 35 1 -0.000000707 0.000000813 0.000000693 36 1 0.000000254 -0.000000072 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000038 0.000000143 39 1 0.000001440 0.000000110 0.000000336 40 1 0.000002069 0.000000159 0.000000477 41 1 0.000001309 0.000000100 0.000000286 42 1 -0.000000193 -0.000000537 -0.000000577 43 1 -0.000000504 -0.000000649 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 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 0.000000020 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 9.09D-13 DEPred=-4.89D-12 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.06952313D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00001 -0.00001 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08468 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.920265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190593 5.354110 7.722194 2 9 0 -0.344618 7.429144 1.436346 3 9 0 2.935302 10.161330 4.811834 4 8 0 2.705954 5.928595 5.037246 5 1 0 1.759609 5.737555 4.981064 6 7 0 5.192521 6.072611 1.650345 7 7 0 4.919220 8.139576 2.530216 8 7 0 4.746490 7.191459 3.479076 9 7 0 1.871246 7.726630 8.747199 10 7 0 -0.085114 9.145818 15.957059 11 6 0 5.184455 7.418014 1.456085 12 6 0 4.908881 5.969433 2.936398 13 6 0 4.399281 7.547553 4.832457 14 6 0 2.894552 7.320998 5.129489 15 6 0 2.003236 8.103137 4.109749 16 6 0 1.188528 7.401948 3.214825 17 6 0 0.434574 8.117094 2.295678 18 6 0 0.418772 9.513244 2.279183 19 6 0 1.253098 10.205498 3.141727 20 6 0 2.035543 9.495658 4.013516 21 6 0 2.541444 7.843364 6.467345 22 6 0 2.191617 7.121822 7.591968 23 6 0 1.765919 5.502190 9.344341 24 6 0 1.638466 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087337 6.426585 12.139286 27 6 0 0.738425 6.892053 13.397508 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752841 9.169308 12.548689 30 6 0 1.101148 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903180 32 1 0 5.385833 7.880634 0.499124 33 1 0 4.813272 5.058831 3.509649 34 1 0 1.163268 6.319355 3.177507 35 1 0 -0.289931 10.011591 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619571 4.619121 9.951749 38 1 0 1.218586 5.359180 11.999995 39 1 0 0.598096 6.196836 14.217736 40 1 0 0.621622 10.233136 12.713715 41 1 0 1.244532 9.382789 10.471185 42 1 0 4.654370 8.595579 4.973359 43 1 0 4.976516 6.932565 5.526993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088368 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624139 11.591818 11.721046 11.640092 11 C 7.244793 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998427 3.044358 3.761960 13 C 4.247361 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337568 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408562 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772829 7.075509 6.358728 6.313714 26 C 4.677400 10.844747 8.429403 7.301157 7.222662 27 C 6.056670 12.022098 9.446070 8.642535 8.556413 28 C 6.763769 12.233655 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099764 8.410627 8.370153 30 C 5.010538 10.044404 6.896094 7.027390 7.002969 31 C 8.187781 13.542923 10.547901 10.561477 10.485234 32 H 8.292504 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877456 8.813479 7.142575 7.049913 39 H 6.740793 12.875217 10.471425 9.423185 9.320738 40 H 7.154149 11.660834 8.233954 9.044429 9.016604 41 H 4.968123 9.379256 5.957608 6.602645 6.610179 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510348 3.316506 2.958774 4.654581 12.075064 16 C 4.499632 3.864045 3.573965 5.583788 12.923923 17 C 5.218661 4.490831 4.566164 6.621074 13.709912 18 C 5.917945 4.712113 5.055648 6.865632 13.692085 19 C 5.901189 4.252344 4.626233 6.160213 12.928514 20 C 5.221909 3.514929 3.597804 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269237 10.485794 9.432585 3.716299 4.831590 27 C 12.589928 11.710397 10.701846 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168574 10.899030 10.105394 4.217046 3.509945 30 C 10.799784 9.576709 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316015 4.223667 3.700134 5.788189 13.147787 35 H 6.750846 5.610071 6.065019 7.792658 14.367214 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634791 3.342288 7.711076 38 H 11.109293 10.540494 9.402628 4.075716 5.629975 39 H 13.381460 12.611283 11.554967 5.821336 3.491206 40 H 12.672854 11.249711 10.561481 4.855655 3.492996 41 H 10.215240 8.837868 8.121283 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802749 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198985 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270599 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046385 26 C 11.484776 9.975286 8.100326 7.294056 8.253676 27 C 12.753093 11.299502 9.337646 8.555292 9.451399 28 C 13.025695 11.746384 9.601143 8.841507 9.606339 29 C 12.072783 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345787 6.566469 7.266097 31 C 14.400157 13.154463 10.974206 10.236583 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629044 7.864989 6.519943 5.672734 6.812821 38 H 11.451679 9.805074 8.141216 7.339036 8.390528 39 H 13.615641 12.079038 10.215522 9.441063 10.381705 40 H 12.469105 11.495898 9.143155 8.436068 8.970730 41 H 10.032715 9.047181 6.716829 5.958798 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443092 7.635041 8.235279 7.801059 6.666197 24 C 6.553115 7.636268 8.005427 7.403250 6.311128 25 C 7.860059 8.854178 9.104453 8.441201 7.427837 26 C 8.978172 10.009022 10.353553 9.760314 8.737645 27 C 10.205372 11.173347 11.427597 10.790035 9.824489 28 C 10.446543 11.313115 11.397088 10.665151 9.782322 29 C 9.509700 10.311774 10.280692 9.477071 8.637188 30 C 8.183616 9.042785 9.079129 8.294128 7.385329 31 C 11.806792 12.625493 12.648692 11.896913 11.066918 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377106 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301786 8.500321 9.179468 8.815799 7.695210 38 H 9.019591 10.119018 10.601421 10.097371 9.031153 39 H 11.084446 12.076820 12.391923 11.797304 10.820101 40 H 9.928037 10.632409 10.461302 9.592835 8.845141 41 H 7.522076 8.312457 8.234549 7.375492 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361000 33 H 4.654331 5.272033 6.597466 7.208637 8.652881 34 H 3.878790 4.603143 6.249863 6.590050 7.960246 35 H 6.019941 7.085486 9.179682 8.917393 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745690 13.970249 12.973716 11.643853 33 H 9.498630 10.850569 11.413418 10.727878 9.359918 34 H 8.962742 10.244847 10.626515 9.803557 8.458158 35 H 11.200841 12.229455 12.146168 11.013151 9.865941 36 H 6.255096 7.328274 7.317861 6.226128 4.926101 37 H 2.887130 4.220888 5.270252 5.310322 4.321302 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293296 9.444729 9.557066 8.540299 7.252830 43 H 7.687922 8.939131 9.300259 8.493920 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831808 4.165772 0.000000 34 H 12.013318 5.238452 3.875793 0.000000 35 H 13.354661 6.164889 7.358876 4.263599 0.000000 36 H 8.635677 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108710 38 H 4.578058 12.489744 9.224855 8.874756 11.476866 39 H 2.673830 14.627300 11.563991 11.055364 13.195036 40 H 2.675627 13.320218 11.360378 10.322322 11.135880 41 H 4.595037 10.901782 8.938429 7.911320 9.007729 42 H 10.880833 4.589659 3.830964 4.538070 6.141135 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550292 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464780 10.376214 8.880189 43 H 3.312644 6.016608 7.648355 9.759143 9.028170 41 42 43 41 H 0.000000 42 H 6.517115 0.000000 43 H 6.661557 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987463912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000066 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3402 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000000034 -0.000000112 2 9 -0.000001394 0.000000834 0.000000608 3 9 0.000000147 -0.000000065 -0.000000048 4 8 -0.000000899 -0.000000001 -0.000000154 5 1 -0.000000918 0.000000161 0.000000041 6 7 -0.000001744 -0.000000510 -0.000000818 7 7 -0.000000883 -0.000000526 -0.000000586 8 7 -0.000001062 -0.000000424 -0.000000611 9 7 0.000000455 0.000000017 0.000000155 10 7 0.000002600 0.000000214 0.000000610 11 6 -0.000001354 -0.000000640 -0.000000772 12 6 -0.000001251 -0.000000539 -0.000000746 13 6 -0.000000429 -0.000000491 -0.000000599 14 6 -0.000000516 -0.000000236 -0.000000192 15 6 -0.000000615 0.000000246 -0.000000044 16 6 -0.000000944 0.000000340 0.000000262 17 6 -0.000000970 0.000000594 0.000000468 18 6 -0.000000695 0.000000636 0.000000487 19 6 -0.000000261 0.000000416 0.000000295 20 6 -0.000000218 0.000000032 0.000000102 21 6 -0.000000046 -0.000000024 0.000000001 22 6 0.000000048 -0.000000100 -0.000000097 23 6 0.000000050 -0.000000004 0.000000047 24 6 0.000000560 0.000000051 -0.000000021 25 6 0.000000937 0.000000036 0.000000226 26 6 0.000000967 0.000000072 0.000000256 27 6 0.000001405 0.000000057 0.000000293 28 6 0.000001797 0.000000158 0.000000456 29 6 0.000001796 0.000000137 0.000000372 30 6 0.000001348 0.000000146 0.000000321 31 6 0.000002239 0.000000180 0.000000501 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000543 -0.000000757 34 1 -0.000001210 0.000000408 0.000000183 35 1 -0.000000656 0.000000822 0.000000688 36 1 0.000000259 -0.000000100 -0.000000048 37 1 0.000000001 0.000000035 0.000000009 38 1 0.000000674 0.000000047 0.000000150 39 1 0.000001428 0.000000115 0.000000323 40 1 0.000002085 0.000000170 0.000000480 41 1 0.000001327 0.000000086 0.000000303 42 1 -0.000000255 -0.000000563 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000025 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -7.73D-12 DEPred=-7.92D-12 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.03700064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46159 0.53841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 -0.00000 0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 -0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 -0.00000 0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 -0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 0.00000 2.19736 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 -0.00000 0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 0.00000 2.63869 R28 2.61800 0.00000 -0.00000 0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 -0.00000 0.00000 2.61013 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R34 2.04420 -0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 -0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 -0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 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0.00000 0.00000 2.10956 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A62 2.09889 0.00000 -0.00000 0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 0.00000 2.08839 A68 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A72 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 -0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 D4 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0.00000 -3.12979 D41 2.00236 0.00000 0.00000 -0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 -0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 0.00000 1.01260 D45 0.11154 -0.00000 -0.00000 0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 -0.00000 0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 -0.00000 0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 -0.00000 0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 -0.00000 0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 -0.00000 0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 -0.00000 0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 -0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 -0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 -0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 -0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 -0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 -0.00000 0.00000 0.07765 D72 -3.12266 -0.00000 0.00000 -0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 -0.00000 0.00000 -3.06793 D74 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D78 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 -0.00004 0.00000 -0.00004 -3.08472 D80 0.05722 -0.00000 -0.00004 0.00000 -0.00004 0.05719 D81 0.06742 -0.00000 -0.00004 0.00000 -0.00004 0.06739 D82 -3.07386 -0.00000 -0.00004 0.00000 -0.00004 -3.07389 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.710465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190608 5.354108 7.722199 2 9 0 -0.344624 7.429125 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705966 5.928592 5.037249 5 1 0 1.759621 5.737548 4.981070 6 7 0 5.192519 6.072627 1.650336 7 7 0 4.919215 8.139589 2.530213 8 7 0 4.746491 7.191469 3.479072 9 7 0 1.871251 7.726628 8.747200 10 7 0 -0.085124 9.145824 15.957054 11 6 0 5.184448 7.418030 1.456080 12 6 0 4.908884 5.969445 2.936390 13 6 0 4.399284 7.547559 4.832455 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434568 8.117079 2.295685 18 6 0 0.418762 9.513229 2.279188 19 6 0 1.253087 10.205487 3.141728 20 6 0 2.035537 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191626 7.121820 7.591971 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087295 6.426583 12.139277 27 6 0 0.738381 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752879 9.169313 12.548695 30 6 0 1.101189 8.693360 11.295440 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385821 7.880653 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319344 3.177515 35 1 0 -0.289944 10.011573 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218510 5.359175 11.999980 39 1 0 0.598018 6.196834 14.217719 40 1 0 0.621692 10.233144 12.713728 41 1 0 1.244605 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624126 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194133 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408555 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877800 25 C 3.992492 9.772820 7.075508 6.358728 6.313711 26 C 4.677401 10.844722 8.429405 7.301157 7.222653 27 C 6.056671 12.022073 9.446071 8.642535 8.556406 28 C 6.763770 12.233643 9.302720 9.136623 9.067803 29 C 6.318064 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547898 10.561477 10.485232 32 H 8.292509 5.824113 5.459492 5.620212 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877418 8.813484 7.142576 7.049899 39 H 6.740794 12.875183 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233946 9.044429 9.016610 41 H 4.968123 9.379279 5.957600 6.602645 6.610189 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663503 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923915 17 C 5.218655 4.490831 4.566162 6.621069 13.709901 18 C 5.917935 4.712110 5.055644 6.865629 13.692075 19 C 5.901179 4.252338 4.626228 6.160210 12.928506 20 C 5.221902 3.514924 3.597800 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353179 2.437233 5.387201 26 C 11.269251 10.485804 9.432599 3.716300 4.831590 27 C 12.589941 11.710405 10.701859 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899021 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223671 3.700135 5.788184 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367202 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153800 8.852146 7.634796 3.342288 7.711080 38 H 11.109316 10.540513 9.402651 4.075718 5.629974 39 H 13.381479 12.611297 11.554984 5.821336 3.491206 40 H 12.672845 11.249695 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543460 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610281 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484787 9.975302 8.100340 7.294058 8.253668 27 C 12.753103 11.299517 9.337659 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345779 6.566467 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451698 9.805099 8.141239 7.339040 8.390518 39 H 13.615656 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032699 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635036 8.235275 7.801056 6.666196 24 C 6.553110 7.636262 8.005422 7.403247 6.311126 25 C 7.860053 8.854170 9.104446 8.441196 7.427833 26 C 8.978157 10.009002 10.353534 9.760301 8.737638 27 C 10.205357 11.173327 11.427578 10.790022 9.824482 28 C 10.446536 11.313106 11.397079 10.665144 9.782317 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648682 11.896906 11.066913 32 H 5.022105 5.272424 5.523190 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019569 10.118989 10.601395 10.097355 9.031145 39 H 11.084426 12.076793 12.391897 11.797287 10.820092 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312475 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272038 6.597476 7.208646 8.652890 34 H 3.878789 4.603140 6.249858 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189040 5.367202 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643844 33 H 9.498649 10.850587 11.413428 10.727879 9.359918 34 H 8.962726 10.244832 10.626508 9.803559 8.458162 35 H 11.200819 12.229433 12.146157 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444741 9.557066 8.540289 7.252818 43 H 7.687946 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238456 3.875789 0.000000 35 H 13.354649 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685243 7.203740 6.999235 10.108706 38 H 4.578058 12.489762 9.224884 8.874732 11.476835 39 H 2.673830 14.627313 11.564015 11.055343 13.195005 40 H 2.675628 13.320203 11.360374 10.322330 11.135895 41 H 4.595037 10.901766 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464804 10.376232 8.880170 43 H 3.312646 6.016614 7.648392 9.759172 9.028155 41 42 43 41 H 0.000000 42 H 6.517090 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989197367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1954 1848. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000360 -0.000000040 -0.000000102 2 9 -0.000001375 0.000000838 0.000000606 3 9 0.000000112 -0.000000129 -0.000000107 4 8 -0.000000874 -0.000000064 -0.000000197 5 1 -0.000000929 0.000000177 0.000000029 6 7 -0.000001666 -0.000000579 -0.000000766 7 7 -0.000000928 -0.000000496 -0.000000672 8 7 -0.000000932 -0.000000544 -0.000000653 9 7 0.000000483 0.000000002 0.000000083 10 7 0.000002594 0.000000220 0.000000620 11 6 -0.000001376 -0.000000523 -0.000000734 12 6 -0.000001372 -0.000000549 -0.000000745 13 6 -0.000000527 -0.000000474 -0.000000529 14 6 -0.000000502 -0.000000126 -0.000000186 15 6 -0.000000556 0.000000172 0.000000056 16 6 -0.000000951 0.000000384 0.000000228 17 6 -0.000000996 0.000000600 0.000000439 18 6 -0.000000646 0.000000620 0.000000498 19 6 -0.000000251 0.000000352 0.000000339 20 6 -0.000000214 0.000000164 0.000000115 21 6 -0.000000042 -0.000000075 -0.000000086 22 6 0.000000053 -0.000000030 -0.000000037 23 6 0.000000068 0.000000012 0.000000027 24 6 0.000000500 0.000000022 0.000000111 25 6 0.000000950 0.000000058 0.000000205 26 6 0.000000990 0.000000073 0.000000215 27 6 0.000001413 0.000000122 0.000000325 28 6 0.000001801 0.000000156 0.000000419 29 6 0.000001761 0.000000126 0.000000419 30 6 0.000001338 0.000000097 0.000000312 31 6 0.000002251 0.000000167 0.000000483 32 1 -0.000001490 -0.000000559 -0.000000779 33 1 -0.000001461 -0.000000521 -0.000000749 34 1 -0.000001228 0.000000391 0.000000195 35 1 -0.000000689 0.000000819 0.000000688 36 1 0.000000256 -0.000000086 -0.000000043 37 1 -0.000000001 0.000000017 0.000000020 38 1 0.000000688 0.000000040 0.000000146 39 1 0.000001439 0.000000111 0.000000328 40 1 0.000002074 0.000000157 0.000000474 41 1 0.000001314 0.000000095 0.000000289 42 1 -0.000000219 -0.000000547 -0.000000571 43 1 -0.000000501 -0.000000651 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.36D-12 DEPred=-7.71D-12 R= 1.77D-01 Trust test= 1.77D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.51283238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 -0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 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A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 -0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97569 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93331 -0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 -0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07765 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06793 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08472 0.00000 0.00000 0.00004 0.00004 -3.08468 D80 0.05719 0.00000 0.00000 0.00004 0.00004 0.05722 D81 0.06739 0.00000 0.00000 0.00004 0.00004 0.06743 D82 -3.07389 0.00000 0.00000 0.00004 0.00004 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.445189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190591 5.354110 7.722195 2 9 0 -0.344616 7.429144 1.436343 3 9 0 2.935301 10.161329 4.811834 4 8 0 2.705952 5.928594 5.037246 5 1 0 1.759607 5.737555 4.981064 6 7 0 5.192520 6.072612 1.650345 7 7 0 4.919220 8.139577 2.530218 8 7 0 4.746490 7.191459 3.479077 9 7 0 1.871245 7.726630 8.747200 10 7 0 -0.085112 9.145818 15.957061 11 6 0 5.184455 7.418015 1.456087 12 6 0 4.908880 5.969433 2.936398 13 6 0 4.399280 7.547553 4.832458 14 6 0 2.894551 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109748 16 6 0 1.188529 7.401948 3.214824 17 6 0 0.434576 8.117094 2.295676 18 6 0 0.418775 9.513244 2.279180 19 6 0 1.253099 10.205498 3.141725 20 6 0 2.035544 9.495658 4.013515 21 6 0 2.541443 7.843364 6.467345 22 6 0 2.191616 7.121822 7.591968 23 6 0 1.765918 5.502190 9.344341 24 6 0 1.638466 6.848873 9.729039 25 6 0 1.271395 7.318900 11.074009 26 6 0 1.087340 6.426586 12.139287 27 6 0 0.738428 6.892053 13.397509 28 6 0 0.569001 8.267551 13.606995 29 6 0 0.752839 9.169308 12.548689 30 6 0 1.101146 8.693357 11.295432 31 6 0 0.208386 8.751765 14.903181 32 1 0 5.385833 7.880636 0.499125 33 1 0 4.813270 5.058830 3.509648 34 1 0 1.163268 6.319355 3.177506 35 1 0 -0.289927 10.011591 1.617413 36 1 0 2.551162 8.921211 6.593091 37 1 0 1.619570 4.619121 9.951749 38 1 0 1.218590 5.359181 11.999996 39 1 0 0.598101 6.196836 14.217738 40 1 0 0.621619 10.233136 12.713715 41 1 0 1.244528 9.382789 10.471185 42 1 0 4.654369 8.595578 4.973361 43 1 0 4.976515 6.932564 5.526993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455814 4.580467 0.967069 0.000000 6 N 6.811400 5.704897 5.639827 4.204148 4.794877 7 N 6.493140 5.423029 3.637195 4.009013 4.664709 8 N 5.283230 5.490775 3.725154 2.861208 3.645719 9 N 2.604125 7.645074 4.748377 4.206355 4.260593 10 N 9.347133 14.624143 11.591818 11.721046 11.640092 11 C 7.244794 5.529117 4.883186 4.602831 5.194131 12 C 5.538191 5.655098 4.998426 3.044359 3.761961 13 C 4.247361 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832581 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664731 4.185788 2.866172 2.986578 23 C 1.683341 8.408564 6.604443 4.429058 4.369625 24 C 2.562535 8.546235 6.069024 4.898914 4.877803 25 C 3.992491 9.772832 7.075509 6.358727 6.313713 26 C 4.677400 10.844751 8.429403 7.301156 7.222662 27 C 6.056669 12.022103 9.446070 8.642535 8.556414 28 C 6.763769 12.233658 9.302722 9.136623 9.067806 29 C 6.318063 11.301186 8.099764 8.410627 8.370152 30 C 5.010538 10.044406 6.896094 7.027390 7.002969 31 C 8.187781 13.542926 10.547901 10.561477 10.485234 32 H 8.292505 5.824111 5.459498 5.620210 6.150617 33 H 4.971034 6.043241 5.590881 2.744236 3.456963 34 H 4.758286 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179673 7.672415 5.200701 5.096883 38 H 4.386844 10.877460 8.813479 7.142575 7.049913 39 H 6.740793 12.875222 10.471425 9.423185 9.320738 40 H 7.154149 11.660836 8.233955 9.044429 9.016604 41 H 4.968123 9.379258 5.957608 6.602645 6.610179 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882241 6.730114 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936248 6.025492 0.000000 10 N 15.555710 14.364399 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788253 14.302693 13 C 3.595904 2.433340 1.441873 4.663500 12.100455 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510346 3.316505 2.958773 4.654582 12.075065 16 C 4.499630 3.864044 3.573964 5.583789 12.923925 17 C 5.218658 4.490830 4.566163 6.621075 13.709915 18 C 5.917941 4.712111 5.055646 6.865635 13.692090 19 C 5.901185 4.252342 4.626231 6.160214 12.928518 20 C 5.221907 3.514927 3.597802 5.056108 12.135397 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441834 7.958103 6.792552 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337404 6.858202 25 C 10.282699 9.326120 8.353174 2.437233 5.387201 26 C 11.269237 10.485793 9.432584 3.716299 4.831590 27 C 12.589928 11.710395 10.701845 4.858515 3.508415 28 C 13.006005 11.901083 11.008365 5.060242 2.592687 29 C 12.168574 10.899029 10.105394 4.217046 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410312 13.253564 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316014 4.223667 3.700134 5.788190 13.147789 35 H 6.750842 5.610068 6.065017 7.792661 14.367220 36 H 6.286654 4.767136 4.184326 2.555288 9.730587 37 H 9.153793 8.852143 7.634791 3.342288 7.711076 38 H 11.109293 10.540492 9.402627 4.075716 5.629975 39 H 13.381460 12.611282 11.554966 5.821336 3.491206 40 H 12.672855 11.249710 10.561481 4.855655 3.492996 41 H 10.215240 8.837868 8.121283 2.471389 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975270 43 H 3.976755 3.231227 2.076993 4.543453 11.802748 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198983 3.791069 2.563593 1.563987 0.000000 16 C 4.365872 3.996327 3.598175 2.565737 1.398679 17 C 4.873908 5.004235 4.741152 3.836111 2.398280 18 C 5.270595 5.757740 5.121288 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622751 23 C 8.808028 7.152501 5.610276 4.727246 5.849976 24 C 9.018852 7.590059 5.664517 4.791295 5.769113 25 C 10.383944 9.015158 6.985192 6.162139 7.046386 26 C 11.484775 9.975285 8.100325 7.294055 8.253677 27 C 12.753092 11.299502 9.337645 8.555291 9.451401 28 C 13.025694 11.746384 9.601142 8.841507 9.606340 29 C 12.072782 10.950252 8.687165 7.940258 8.597438 30 C 10.729055 9.580816 7.345787 6.566469 7.266098 31 C 14.400156 13.154463 10.974205 10.236582 10.960858 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510020 3.769640 3.836549 2.794793 2.180940 35 H 6.059828 6.716126 6.196504 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519942 5.672733 6.812822 38 H 11.451678 9.805073 8.141214 7.339035 8.390530 39 H 13.615640 12.079038 10.215521 9.441063 10.381707 40 H 12.469105 11.495899 9.143155 8.436068 8.970731 41 H 10.032715 9.047181 6.716829 5.958798 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499339 5.668198 6.089958 5.494956 4.297067 23 C 6.443093 7.635043 8.235281 7.801061 6.666198 24 C 6.553116 7.636270 8.005430 7.403252 6.311129 25 C 7.860061 8.854180 9.104456 8.441204 7.427838 26 C 8.978174 10.009026 10.353557 9.760317 8.737646 27 C 10.205375 11.173350 11.427601 10.790038 9.824491 28 C 10.446545 11.313118 11.397092 10.665154 9.782324 29 C 9.509702 10.311776 10.280696 9.477074 8.637189 30 C 8.183618 9.042787 9.079132 8.294131 7.385330 31 C 11.806794 12.625496 12.648696 11.896916 11.066920 32 H 5.022104 5.272425 5.523194 5.428425 5.116998 33 H 4.326184 5.477195 6.377103 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301787 8.500323 9.179470 8.815801 7.695211 38 H 9.019593 10.119022 10.601425 10.097374 9.031154 39 H 11.084449 12.076824 12.391928 11.797307 10.820103 40 H 9.928038 10.632411 10.461305 9.592838 8.845142 41 H 7.522077 8.312458 8.234551 7.375494 6.506916 42 H 4.065619 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476108 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168272 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624676 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361000 33 H 4.654331 5.272034 6.597467 7.208638 8.652881 34 H 3.878790 4.603144 6.249864 6.590052 7.960248 35 H 6.019942 7.085488 9.179685 8.917396 9.955678 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207361 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059280 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481356 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885128 6.084215 5.896026 7.091708 43 H 2.764669 3.472118 5.189032 5.367193 6.681808 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493385 13.745689 13.970248 12.973715 11.643852 33 H 9.498630 10.850569 11.413419 10.727879 9.359919 34 H 8.962744 10.244849 10.626517 9.803558 8.458160 35 H 11.200846 12.229460 12.146173 11.013156 9.865945 36 H 6.255096 7.328274 7.317861 6.226128 4.926102 37 H 2.887130 4.220888 5.270252 5.310322 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293294 9.444727 9.557064 8.540298 7.252829 43 H 7.687920 8.939130 9.300258 8.493919 7.168944 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013320 5.238452 3.875791 0.000000 35 H 13.354666 6.164884 7.358873 4.263599 0.000000 36 H 8.635677 6.801071 5.435323 4.512441 5.832502 37 H 6.602034 10.685238 7.203730 6.999241 10.108713 38 H 4.578058 12.489743 9.224855 8.874758 11.476872 39 H 2.673830 14.627299 11.563991 11.055367 13.195042 40 H 2.675627 13.320217 11.360379 10.322323 11.135884 41 H 4.595037 10.901782 8.938430 7.911320 9.007731 42 H 10.880831 4.589659 3.830965 4.538069 6.141135 43 H 10.675085 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610479 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550292 6.335734 4.961976 4.307476 0.000000 41 H 4.118248 4.806558 4.304342 4.960324 2.477911 42 H 2.674517 7.057377 8.464777 10.376212 8.880188 43 H 3.312645 6.016607 7.648353 9.759141 9.028170 41 42 43 41 H 0.000000 42 H 6.517115 0.000000 43 H 6.661558 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987649945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000354 -0.000000034 -0.000000095 2 9 -0.000001387 0.000000836 0.000000608 3 9 0.000000147 -0.000000080 -0.000000064 4 8 -0.000000884 -0.000000026 -0.000000170 5 1 -0.000000930 0.000000166 0.000000035 6 7 -0.000001704 -0.000000520 -0.000000821 7 7 -0.000000904 -0.000000534 -0.000000611 8 7 -0.000001006 -0.000000455 -0.000000618 9 7 0.000000468 0.000000014 0.000000118 10 7 0.000002600 0.000000212 0.000000604 11 6 -0.000001364 -0.000000609 -0.000000761 12 6 -0.000001309 -0.000000528 -0.000000739 13 6 -0.000000465 -0.000000487 -0.000000582 14 6 -0.000000509 -0.000000181 -0.000000196 15 6 -0.000000590 0.000000191 0.000000001 16 6 -0.000000944 0.000000360 0.000000251 17 6 -0.000000976 0.000000610 0.000000458 18 6 -0.000000674 0.000000622 0.000000493 19 6 -0.000000275 0.000000406 0.000000293 20 6 -0.000000227 0.000000073 0.000000108 21 6 -0.000000045 -0.000000048 -0.000000035 22 6 0.000000049 -0.000000076 -0.000000059 23 6 0.000000063 -0.000000003 0.000000029 24 6 0.000000531 0.000000035 0.000000027 25 6 0.000000945 0.000000050 0.000000217 26 6 0.000000973 0.000000068 0.000000242 27 6 0.000001406 0.000000074 0.000000303 28 6 0.000001799 0.000000147 0.000000444 29 6 0.000001787 0.000000138 0.000000381 30 6 0.000001350 0.000000127 0.000000307 31 6 0.000002238 0.000000185 0.000000522 32 1 -0.000001497 -0.000000557 -0.000000763 33 1 -0.000001460 -0.000000544 -0.000000748 34 1 -0.000001219 0.000000404 0.000000187 35 1 -0.000000666 0.000000819 0.000000694 36 1 0.000000257 -0.000000092 -0.000000046 37 1 -0.000000000 0.000000030 0.000000013 38 1 0.000000678 0.000000044 0.000000147 39 1 0.000001430 0.000000112 0.000000325 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000088 0.000000300 42 1 -0.000000239 -0.000000557 -0.000000562 43 1 -0.000000500 -0.000000653 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000015 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.23D-11 DEPred=-2.45D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.97890614D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13065 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00005 -0.00005 -3.08474 D80 0.05722 -0.00000 0.00000 -0.00005 -0.00005 0.05717 D81 0.06743 -0.00000 0.00000 -0.00006 -0.00006 0.06737 D82 -3.07385 -0.00000 0.00000 -0.00005 -0.00005 -3.07391 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.650509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190613 5.354107 7.722201 2 9 0 -0.344624 7.429118 1.436359 3 9 0 2.935291 10.161327 4.811831 4 8 0 2.705969 5.928591 5.037250 5 1 0 1.759625 5.737545 4.981072 6 7 0 5.192518 6.072634 1.650332 7 7 0 4.919213 8.139594 2.530214 8 7 0 4.746491 7.191473 3.479070 9 7 0 1.871252 7.726627 8.747201 10 7 0 -0.085126 9.145827 15.957053 11 6 0 5.184446 7.418038 1.456078 12 6 0 4.908885 5.969450 2.936386 13 6 0 4.399285 7.547560 4.832454 14 6 0 2.894559 7.320995 5.129491 15 6 0 2.003235 8.103128 4.109752 16 6 0 1.188528 7.401933 3.214833 17 6 0 0.434567 8.117073 2.295687 18 6 0 0.418759 9.513223 2.279188 19 6 0 1.253084 10.205483 3.141727 20 6 0 2.035535 9.495649 4.013516 21 6 0 2.541451 7.843361 6.467348 22 6 0 2.191628 7.121819 7.591971 23 6 0 1.765934 5.502187 9.344346 24 6 0 1.638473 6.848871 9.729041 25 6 0 1.271397 7.318900 11.074009 26 6 0 1.087280 6.426582 12.139274 27 6 0 0.738365 6.892052 13.397495 28 6 0 0.568995 8.267555 13.606992 29 6 0 0.752894 9.169315 12.548698 30 6 0 1.101204 8.693362 11.295443 31 6 0 0.208375 8.751772 14.903175 32 1 0 5.385817 7.880663 0.499118 33 1 0 4.813282 5.058844 3.509633 34 1 0 1.163273 6.319340 3.177517 35 1 0 -0.289947 10.011565 1.617422 36 1 0 2.551166 8.921208 6.593092 37 1 0 1.619594 4.619118 9.951755 38 1 0 1.218481 5.359173 11.999975 39 1 0 0.597989 6.196833 14.217712 40 1 0 0.621718 10.233147 12.713733 41 1 0 1.244633 9.382796 10.471206 42 1 0 4.654368 8.595587 4.973359 43 1 0 4.976527 6.932573 5.526985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801171 4.455814 4.580467 0.967069 0.000000 6 N 6.811409 5.704890 5.639819 4.204151 4.794879 7 N 6.493145 5.423032 3.637187 4.009017 4.664713 8 N 5.283236 5.490774 3.725149 2.861210 3.645721 9 N 2.604125 7.645066 4.748377 4.206355 4.260590 10 N 9.347135 14.624124 11.591813 11.721046 11.640088 11 C 7.244800 5.529116 4.883176 4.602835 5.194135 12 C 5.538201 5.655093 4.998420 3.044361 3.761962 13 C 4.247364 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466313 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493179 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877799 25 C 3.992492 9.772818 7.075508 6.358728 6.313709 26 C 4.677402 10.844714 8.429406 7.301157 7.222650 27 C 6.056671 12.022066 9.446071 8.642535 8.556402 28 C 6.763771 12.233641 9.302719 9.136623 9.067802 29 C 6.318064 11.301191 8.099757 8.410627 8.370156 30 C 5.010538 10.044415 6.896087 7.027390 7.002974 31 C 8.187783 13.542908 10.547897 10.561477 10.485230 32 H 8.292511 5.824111 5.459487 5.620215 6.150621 33 H 4.971046 6.043233 5.590877 2.744238 3.456963 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096879 38 H 4.386847 10.877406 8.813486 7.142576 7.049894 39 H 6.740795 12.875172 10.471428 9.423185 9.320722 40 H 7.154150 11.660856 8.233943 9.044429 9.016612 41 H 4.968123 9.379289 5.957597 6.602644 6.610192 42 H 4.912577 6.233855 2.330850 3.303515 4.067924 43 H 3.882247 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936248 6.025495 0.000000 10 N 15.555716 14.364398 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788259 14.302702 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510341 3.316504 2.958771 4.654579 12.075058 16 C 4.499626 3.864047 3.573964 5.583783 12.923913 17 C 5.218650 4.490830 4.566160 6.621069 13.709900 18 C 5.917929 4.712107 5.055641 6.865629 13.692074 19 C 5.901173 4.252334 4.626224 6.160211 12.928505 20 C 5.221897 3.514921 3.597797 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738635 5.839262 4.842327 1.342754 8.902517 23 C 8.441844 7.958108 6.792560 2.305603 7.773701 24 C 8.859983 8.015755 6.988511 1.337404 6.858202 25 C 10.282707 9.326122 8.353180 2.437233 5.387201 26 C 11.269257 10.485808 9.432604 3.716300 4.831590 27 C 12.589946 11.710408 10.701863 4.858516 3.508415 28 C 13.006012 11.901083 11.008370 5.060241 2.592687 29 C 12.168569 10.899017 10.105386 4.217043 3.509945 30 C 10.799779 9.576695 8.754397 2.832152 4.831430 31 C 14.410319 13.253563 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573030 13.986997 34 H 4.316013 4.223673 3.700135 5.788184 13.147778 35 H 6.750828 5.610063 6.065012 7.792655 14.367201 36 H 6.286651 4.767132 4.184324 2.555288 9.730584 37 H 9.153803 8.852148 7.634798 3.342289 7.711081 38 H 11.109325 10.540519 9.402659 4.075719 5.629974 39 H 13.381486 12.611302 11.554991 5.821337 3.491205 40 H 12.672841 11.249688 10.561464 4.855652 3.492996 41 H 10.215223 8.837842 8.121261 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543462 11.802760 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365871 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741152 3.836111 2.398280 18 C 5.270586 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599199 4.452156 3.868581 2.433043 20 C 4.557696 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833292 5.512342 3.559486 2.568578 3.622749 23 C 8.808035 7.152512 5.610282 4.727246 5.849973 24 C 9.018857 7.590068 5.664522 4.791295 5.769109 25 C 10.383948 9.015167 6.985198 6.162139 7.046381 26 C 11.484791 9.975308 8.100345 7.294058 8.253666 27 C 12.753106 11.299523 9.337663 8.555293 9.451389 28 C 13.025696 11.746393 9.601147 8.841506 9.606333 29 C 12.072773 10.950249 8.687156 7.940255 8.597437 30 C 10.729045 9.580812 7.345776 6.566466 7.266099 31 C 14.400157 13.154472 10.974210 10.236581 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510024 3.769639 3.836550 2.794793 2.180940 35 H 6.059818 6.716116 6.196503 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629052 7.865000 6.519946 5.672733 6.812819 38 H 11.451705 9.805109 8.141248 7.339042 8.390516 39 H 13.615661 12.079067 10.215547 9.441067 10.381692 40 H 12.469086 11.495887 9.143136 8.436062 8.970733 41 H 10.032693 9.047165 6.716804 5.958792 6.533079 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499335 5.668194 6.089955 5.494954 4.297066 23 C 6.443087 7.635035 8.235275 7.801057 6.666196 24 C 6.553109 7.636261 8.005422 7.403247 6.311126 25 C 7.860052 8.854169 9.104446 8.441196 7.427833 26 C 8.978152 10.008996 10.353529 9.760299 8.737637 27 C 10.205353 11.173321 11.427573 10.790019 9.824480 28 C 10.446535 11.313104 11.397078 10.665144 9.782317 29 C 9.509703 10.311779 10.280698 9.477074 8.637187 30 C 8.183622 9.042794 9.079139 8.294134 7.385330 31 C 11.806782 12.625481 12.648681 11.896905 11.066911 32 H 5.022104 5.272421 5.523184 5.428412 5.116988 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857398 4.848443 3.904650 2.692594 37 H 7.301781 8.500316 9.179464 8.815797 7.695209 38 H 9.019562 10.118980 10.601387 10.097350 9.031143 39 H 11.084420 12.076785 12.391890 11.797282 10.820090 40 H 9.928048 10.632426 10.461320 9.592845 8.845142 41 H 7.522095 8.312483 8.234576 7.375510 6.506921 42 H 4.065621 5.020520 5.103038 4.185137 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730846 3.021043 2.508260 1.401755 27 C 7.223783 5.989062 4.406318 3.777514 2.421757 28 C 7.419235 6.334518 5.220160 4.265554 2.794515 29 C 6.476104 5.552597 4.974128 3.757550 2.422311 30 C 5.109532 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848795 10.014922 11.361002 33 H 4.654334 5.272041 6.597481 7.208650 8.652895 34 H 3.878788 4.603139 6.249857 6.590044 7.960238 35 H 6.019942 7.085485 9.179678 8.917387 9.955666 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207368 4.846074 2.715239 2.748224 2.168120 39 H 8.158202 6.877189 5.059281 4.653594 3.405199 40 H 6.958001 6.194951 5.919795 4.625527 3.406408 41 H 4.481348 3.781377 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084218 5.896029 7.091711 43 H 2.764672 3.472124 5.189042 5.367204 6.681820 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493398 13.745700 13.970247 12.973704 11.643840 33 H 9.498658 10.850595 11.413433 10.727880 9.359918 34 H 8.962721 10.244827 10.626507 9.803561 8.458165 35 H 11.200814 12.229427 12.146157 11.013160 9.865954 36 H 6.255099 7.328276 7.317859 6.226122 4.926095 37 H 2.887131 4.220890 5.270257 5.310327 4.321306 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293313 9.444744 9.557066 8.540283 7.252813 43 H 7.687954 8.939160 9.300270 8.493912 7.168934 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831823 4.165772 0.000000 34 H 12.013309 5.238457 3.875786 0.000000 35 H 13.354648 6.164872 7.358863 4.263599 0.000000 36 H 8.635674 6.801066 5.435323 4.512440 5.832503 37 H 6.602039 10.685245 7.203744 6.999234 10.108706 38 H 4.578058 12.489768 9.224895 8.874724 11.476825 39 H 2.673830 14.627317 11.564025 11.055336 13.194996 40 H 2.675628 13.320196 11.360372 10.322334 11.135903 41 H 4.595037 10.901759 8.938418 7.911339 9.007762 42 H 10.880832 4.589658 3.830965 4.538072 6.141137 43 H 10.675097 5.132820 2.758118 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610487 2.214447 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550282 6.335740 4.961976 4.307476 0.000000 41 H 4.118236 4.806563 4.304342 4.960324 2.477911 42 H 2.674514 7.057379 8.464812 10.376238 8.880161 43 H 3.312647 6.016615 7.648405 9.759183 9.028150 41 42 43 41 H 0.000000 42 H 6.517080 0.000000 43 H 6.661528 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990014092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000051 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3177 3056. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 857. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000374 -0.000000042 -0.000000079 2 9 -0.000001360 0.000000840 0.000000604 3 9 0.000000121 -0.000000148 -0.000000120 4 8 -0.000000850 -0.000000114 -0.000000229 5 1 -0.000000945 0.000000187 0.000000017 6 7 -0.000001600 -0.000000591 -0.000000781 7 7 -0.000000969 -0.000000516 -0.000000698 8 7 -0.000000839 -0.000000582 -0.000000675 9 7 0.000000502 -0.000000010 0.000000021 10 7 0.000002595 0.000000216 0.000000605 11 6 -0.000001388 -0.000000475 -0.000000721 12 6 -0.000001471 -0.000000533 -0.000000718 13 6 -0.000000582 -0.000000472 -0.000000511 14 6 -0.000000491 -0.000000024 -0.000000186 15 6 -0.000000508 0.000000074 0.000000136 16 6 -0.000000953 0.000000421 0.000000204 17 6 -0.000001013 0.000000621 0.000000423 18 6 -0.000000612 0.000000597 0.000000509 19 6 -0.000000267 0.000000337 0.000000344 20 6 -0.000000237 0.000000229 0.000000106 21 6 -0.000000043 -0.000000117 -0.000000145 22 6 0.000000051 0.000000018 0.000000029 23 6 0.000000089 0.000000017 -0.000000005 24 6 0.000000461 0.000000002 0.000000191 25 6 0.000000956 0.000000083 0.000000194 26 6 0.000000999 0.000000069 0.000000186 27 6 0.000001412 0.000000140 0.000000340 28 6 0.000001811 0.000000127 0.000000376 29 6 0.000001753 0.000000140 0.000000425 30 6 0.000001345 0.000000058 0.000000287 31 6 0.000002238 0.000000190 0.000000550 32 1 -0.000001483 -0.000000565 -0.000000790 33 1 -0.000001467 -0.000000525 -0.000000733 34 1 -0.000001241 0.000000382 0.000000206 35 1 -0.000000707 0.000000813 0.000000693 36 1 0.000000254 -0.000000072 -0.000000040 37 1 -0.000000003 0.000000008 0.000000025 38 1 0.000000691 0.000000038 0.000000142 39 1 0.000001439 0.000000109 0.000000334 40 1 0.000002071 0.000000158 0.000000477 41 1 0.000001311 0.000000099 0.000000286 42 1 -0.000000195 -0.000000538 -0.000000576 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000000731 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 0.000000019 Search for a local minimum. Step number 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -8.19D-12 DEPred=-4.65D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.78572754D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07972 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25162 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08474 0.00000 0.00000 0.00006 0.00006 -3.08468 D80 0.05717 0.00000 0.00000 0.00006 0.00006 0.05723 D81 0.06737 0.00000 0.00000 0.00006 0.00006 0.06743 D82 -3.07391 0.00000 0.00000 0.00006 0.00006 -3.07385 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.915497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190589 5.354110 7.722194 2 9 0 -0.344615 7.429147 1.436342 3 9 0 2.935303 10.161330 4.811834 4 8 0 2.705951 5.928595 5.037245 5 1 0 1.759605 5.737556 4.981063 6 7 0 5.192521 6.072609 1.650347 7 7 0 4.919221 8.139574 2.530218 8 7 0 4.746490 7.191457 3.479078 9 7 0 1.871245 7.726630 8.747199 10 7 0 -0.085111 9.145817 15.957061 11 6 0 5.184456 7.418012 1.456087 12 6 0 4.908880 5.969431 2.936400 13 6 0 4.399279 7.547552 4.832458 14 6 0 2.894550 7.320998 5.129489 15 6 0 2.003236 8.103138 4.109748 16 6 0 1.188529 7.401950 3.214823 17 6 0 0.434576 8.117097 2.295675 18 6 0 0.418776 9.513247 2.279180 19 6 0 1.253101 10.205500 3.141725 20 6 0 2.035545 9.495659 4.013515 21 6 0 2.541442 7.843364 6.467345 22 6 0 2.191615 7.121822 7.591968 23 6 0 1.765916 5.502190 9.344341 24 6 0 1.638465 6.848873 9.729038 25 6 0 1.271394 7.318900 11.074009 26 6 0 1.087347 6.426586 12.139288 27 6 0 0.738436 6.892053 13.397511 28 6 0 0.569002 8.267550 13.606995 29 6 0 0.752833 9.169307 12.548688 30 6 0 1.101139 8.693356 11.295430 31 6 0 0.208387 8.751764 14.903181 32 1 0 5.385835 7.880632 0.499126 33 1 0 4.813269 5.058829 3.509650 34 1 0 1.163267 6.319357 3.177505 35 1 0 -0.289926 10.011594 1.617413 36 1 0 2.551162 8.921211 6.593090 37 1 0 1.619568 4.619121 9.951749 38 1 0 1.218603 5.359182 11.999999 39 1 0 0.598114 6.196837 14.217740 40 1 0 0.621608 10.233134 12.713713 41 1 0 1.244516 9.382788 10.471183 42 1 0 4.654369 8.595577 4.973361 43 1 0 4.976513 6.932563 5.526994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088369 0.000000 3 F 5.668699 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455814 4.580467 0.967069 0.000000 6 N 6.811399 5.704899 5.639829 4.204147 4.794876 7 N 6.493139 5.423029 3.637197 4.009012 4.664708 8 N 5.283229 5.490775 3.725155 2.861207 3.645719 9 N 2.604125 7.645075 4.748377 4.206355 4.260594 10 N 9.347133 14.624144 11.591818 11.721046 11.640092 11 C 7.244793 5.529118 4.883187 4.602830 5.194130 12 C 5.538190 5.655100 4.998427 3.044358 3.761960 13 C 4.247360 5.835423 2.995912 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543349 3.621294 2.365973 2.466312 2.532691 16 C 5.051155 2.348247 3.635360 2.791875 2.493179 17 C 6.337569 1.348654 4.094335 4.179101 3.824817 18 C 7.075602 2.374155 3.628671 5.068315 4.832580 19 C 6.737623 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814800 2.875553 2.395535 2.693460 22 C 1.772503 6.664732 4.185788 2.866172 2.986578 23 C 1.683341 8.408564 6.604443 4.429058 4.369626 24 C 2.562535 8.546235 6.069024 4.898914 4.877804 25 C 3.992491 9.772833 7.075509 6.358727 6.313714 26 C 4.677400 10.844755 8.429403 7.301156 7.222664 27 C 6.056669 12.022106 9.446070 8.642535 8.556415 28 C 6.763769 12.233660 9.302722 9.136623 9.067806 29 C 6.318063 11.301185 8.099765 8.410627 8.370152 30 C 5.010538 10.044404 6.896095 7.027390 7.002968 31 C 8.187781 13.542928 10.547902 10.561477 10.485235 32 H 8.292504 5.824111 5.459500 5.620209 6.150616 33 H 4.971033 6.043243 5.590882 2.744236 3.456963 34 H 4.758286 2.556755 4.535625 2.447693 1.986689 35 H 8.069291 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099495 2.204163 3.376443 3.655250 37 H 2.416027 9.179674 7.672415 5.200701 5.096883 38 H 4.386844 10.877466 8.813478 7.142575 7.049915 39 H 6.740793 12.875227 10.471424 9.423185 9.320740 40 H 7.154149 11.660833 8.233956 9.044429 9.016603 41 H 4.968123 9.379254 5.957610 6.602645 6.610177 42 H 4.912576 6.233852 2.330850 3.303515 4.067924 43 H 3.882240 6.730115 3.886249 2.530467 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008244 6.936248 6.025492 0.000000 10 N 15.555709 14.364400 13.522720 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525202 12 C 1.320996 2.207852 1.346929 6.788252 14.302692 13 C 3.595904 2.433340 1.441873 4.663499 12.100454 14 C 4.352422 3.394933 2.484013 3.781471 11.377375 15 C 4.510347 3.316505 2.958774 4.654583 12.075066 16 C 4.499631 3.864044 3.573965 5.583790 12.923926 17 C 5.218660 4.490830 4.566163 6.621076 13.709916 18 C 5.917944 4.712112 5.055647 6.865635 13.692090 19 C 5.901188 4.252343 4.626232 6.160214 12.928518 20 C 5.221909 3.514929 3.597803 5.056108 12.135397 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738631 5.839261 4.842324 1.342754 8.902518 23 C 8.441833 7.958103 6.792551 2.305603 7.773698 24 C 8.859975 8.015752 6.988504 1.337404 6.858202 25 C 10.282698 9.326120 8.353173 2.437233 5.387201 26 C 11.269234 10.485791 9.432582 3.716299 4.831590 27 C 12.589925 11.710394 10.701843 4.858515 3.508415 28 C 13.006004 11.901083 11.008365 5.060242 2.592687 29 C 12.168574 10.899031 10.105395 4.217046 3.509945 30 C 10.799785 9.576710 8.754407 2.832155 4.831430 31 C 14.410312 13.253564 12.391089 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573020 13.986981 34 H 4.316014 4.223667 3.700134 5.788190 13.147790 35 H 6.750845 5.610069 6.065018 7.792661 14.367221 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153791 8.852142 7.634790 3.342288 7.711075 38 H 11.109289 10.540489 9.402623 4.075716 5.629975 39 H 13.381457 12.611280 11.554963 5.821335 3.491206 40 H 12.672856 11.249713 10.561484 4.855655 3.492996 41 H 10.215242 8.837871 8.121286 2.471390 5.649684 42 H 4.206828 2.499407 2.052540 4.768932 11.975271 43 H 3.976754 3.231227 2.076993 4.543452 11.802747 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996328 3.598175 2.565737 1.398679 17 C 4.873909 5.004237 4.741152 3.836111 2.398280 18 C 5.270597 5.757742 5.121288 4.365739 2.801767 19 C 5.105587 5.599210 4.452157 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512336 3.559483 2.568578 3.622751 23 C 8.808027 7.152499 5.610276 4.727246 5.849976 24 C 9.018852 7.590057 5.664516 4.791295 5.769113 25 C 10.383944 9.015157 6.985191 6.162139 7.046386 26 C 11.484773 9.975283 8.100322 7.294055 8.253678 27 C 12.753091 11.299499 9.337643 8.555291 9.451402 28 C 13.025694 11.746383 9.601142 8.841507 9.606340 29 C 12.072784 10.950252 8.687166 7.940259 8.597438 30 C 10.729056 9.580817 7.345788 6.566470 7.266098 31 C 14.400156 13.154462 10.974205 10.236583 10.960858 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510020 3.769641 3.836549 2.794793 2.180940 35 H 6.059831 6.716129 6.196504 5.451135 3.887484 36 H 5.965119 5.257682 2.898673 2.195615 2.671415 37 H 9.629044 7.864988 6.519941 5.672733 6.812822 38 H 11.451674 9.805069 8.141210 7.339034 8.390531 39 H 13.615638 12.079034 10.215518 9.441063 10.381708 40 H 12.469107 11.495900 9.143157 8.436069 8.970730 41 H 10.032717 9.047183 6.716832 5.958799 6.533071 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983467 4.277763 3.001215 22 C 4.499339 5.668198 6.089958 5.494956 4.297067 23 C 6.443093 7.635043 8.235281 7.801061 6.666198 24 C 6.553117 7.636270 8.005430 7.403252 6.311129 25 C 7.860062 8.854181 9.104456 8.441204 7.427838 26 C 8.978176 10.009028 10.353559 9.760318 8.737647 27 C 10.205377 11.173353 11.427603 10.790040 9.824492 28 C 10.446546 11.313119 11.397093 10.665155 9.782324 29 C 9.509701 10.311775 10.280694 9.477073 8.637189 30 C 8.183617 9.042786 9.079130 8.294129 7.385330 31 C 11.806795 12.625497 12.648697 11.896917 11.066920 32 H 5.022104 5.272426 5.523197 5.428428 5.117000 33 H 4.326186 5.477197 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946849 4.857398 4.848443 3.904649 2.692594 37 H 7.301787 8.500323 9.179470 8.815801 7.695211 38 H 9.019597 10.119026 10.601429 10.097376 9.031155 39 H 11.084452 12.076828 12.391931 11.797309 10.820104 40 H 9.928037 10.632408 10.461303 9.592836 8.845142 41 H 7.522075 8.312454 8.234547 7.375492 6.506915 42 H 4.065618 5.020518 5.103036 4.185136 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024333 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777513 2.421757 28 C 7.419236 6.334518 5.220158 4.265553 2.794515 29 C 6.476108 5.552599 4.974125 3.757550 2.422311 30 C 5.109537 4.168272 3.798976 2.478794 1.402549 31 C 8.799527 7.748790 6.624676 5.695425 4.224411 32 H 6.611475 7.815833 9.848788 10.014918 11.361000 33 H 4.654331 5.272033 6.597465 7.208636 8.652879 34 H 3.878790 4.603144 6.249865 6.590052 7.960248 35 H 6.019942 7.085487 9.179685 8.917396 9.955678 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240926 2.944401 38 H 6.207360 4.846069 2.715239 2.748223 2.168119 39 H 8.158198 6.877187 5.059280 4.653593 3.405199 40 H 6.958008 6.194954 5.919793 4.625527 3.406408 41 H 4.481357 3.781381 4.074392 2.669588 2.150292 42 H 2.694861 3.885128 6.084215 5.896026 7.091709 43 H 2.764668 3.472117 5.189031 5.367192 6.681806 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493383 13.745688 13.970248 12.973717 11.643854 33 H 9.498627 10.850565 11.413417 10.727878 9.359918 34 H 8.962746 10.244852 10.626518 9.803558 8.458159 35 H 11.200849 12.229463 12.146173 11.013154 9.865943 36 H 6.255095 7.328274 7.317861 6.226129 4.926102 37 H 2.887129 4.220887 5.270252 5.310321 4.321301 38 H 1.084427 2.129154 3.385709 3.877507 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293292 9.444725 9.557064 8.540300 7.252832 43 H 7.687917 8.939126 9.300256 8.493920 7.168945 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831807 4.165772 0.000000 34 H 12.013321 5.238451 3.875792 0.000000 35 H 13.354667 6.164887 7.358875 4.263599 0.000000 36 H 8.635677 6.801072 5.435322 4.512441 5.832502 37 H 6.602034 10.685237 7.203728 6.999242 10.108713 38 H 4.578059 12.489740 9.224850 8.874762 11.476876 39 H 2.673830 14.627297 11.563987 11.055370 13.195046 40 H 2.675627 13.320220 11.360380 10.322321 11.135881 41 H 4.595037 10.901785 8.938432 7.911318 9.007727 42 H 10.880831 4.589659 3.830965 4.538069 6.141135 43 H 10.675083 5.132820 2.758116 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610478 2.214450 0.000000 39 H 8.328979 4.661678 2.450520 0.000000 40 H 6.550293 6.335733 4.961976 4.307476 0.000000 41 H 4.118249 4.806558 4.304342 4.960324 2.477912 42 H 2.674517 7.057377 8.464773 10.376209 8.880192 43 H 3.312644 6.016606 7.648347 9.759136 9.028173 41 42 43 41 H 0.000000 42 H 6.517119 0.000000 43 H 6.661562 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987240367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000346 -0.000000034 -0.000000108 2 9 -0.000001392 0.000000835 0.000000608 3 9 0.000000150 -0.000000067 -0.000000049 4 8 -0.000000895 -0.000000009 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001732 -0.000000512 -0.000000827 7 7 -0.000000890 -0.000000536 -0.000000587 8 7 -0.000001046 -0.000000428 -0.000000614 9 7 0.000000460 0.000000016 0.000000139 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001355 -0.000000632 -0.000000772 12 6 -0.000001268 -0.000000531 -0.000000738 13 6 -0.000000439 -0.000000491 -0.000000597 14 6 -0.000000513 -0.000000214 -0.000000192 15 6 -0.000000607 0.000000225 -0.000000027 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000972 0.000000600 0.000000465 18 6 -0.000000689 0.000000632 0.000000490 19 6 -0.000000265 0.000000412 0.000000295 20 6 -0.000000225 0.000000043 0.000000097 21 6 -0.000000047 -0.000000033 -0.000000010 22 6 0.000000047 -0.000000090 -0.000000081 23 6 0.000000053 -0.000000007 0.000000040 24 6 0.000000553 0.000000048 -0.000000007 25 6 0.000000938 0.000000042 0.000000224 26 6 0.000000968 0.000000068 0.000000255 27 6 0.000001404 0.000000065 0.000000298 28 6 0.000001798 0.000000153 0.000000454 29 6 0.000001794 0.000000137 0.000000378 30 6 0.000001349 0.000000141 0.000000317 31 6 0.000002240 0.000000180 0.000000504 32 1 -0.000001500 -0.000000555 -0.000000758 33 1 -0.000001458 -0.000000544 -0.000000754 34 1 -0.000001213 0.000000407 0.000000185 35 1 -0.000000660 0.000000821 0.000000690 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000675 0.000000045 0.000000148 39 1 0.000001428 0.000000114 0.000000323 40 1 0.000002085 0.000000170 0.000000480 41 1 0.000001327 0.000000086 0.000000302 42 1 -0.000000250 -0.000000562 -0.000000560 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000022 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.36D-12 DEPred=-5.92D-12 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.75880883D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A64 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 -0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 -0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07972 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00001 0.00001 1.14111 D31 -0.97569 0.00000 0.00000 0.00001 0.00001 -0.97568 D32 -3.02491 0.00000 0.00000 0.00001 0.00001 -3.02490 D33 -3.05048 0.00000 0.00000 0.00001 0.00001 -3.05047 D34 1.11591 0.00000 0.00000 0.00001 0.00001 1.11592 D35 -0.93331 -0.00000 0.00000 0.00001 0.00001 -0.93330 D36 -0.96190 0.00000 0.00000 0.00001 0.00001 -0.96189 D37 -3.07869 0.00000 0.00000 0.00001 0.00001 -3.07869 D38 1.15527 -0.00000 0.00000 0.00001 0.00001 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00236 D42 -1.08527 0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25162 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08468 -0.00000 0.00000 -0.00008 -0.00008 -3.08475 D80 0.05723 -0.00000 0.00000 -0.00008 -0.00008 0.05715 D81 0.06743 -0.00000 0.00000 -0.00008 -0.00008 0.06735 D82 -3.07385 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.800762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190620 5.354106 7.722202 2 9 0 -0.344627 7.429109 1.436364 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705975 5.928590 5.037251 5 1 0 1.759631 5.737542 4.981075 6 7 0 5.192517 6.072641 1.650328 7 7 0 4.919210 8.139600 2.530212 8 7 0 4.746491 7.191477 3.479068 9 7 0 1.871254 7.726626 8.747202 10 7 0 -0.085131 9.145830 15.957051 11 6 0 5.184443 7.418045 1.456076 12 6 0 4.908886 5.969455 2.936383 13 6 0 4.399287 7.547563 4.832453 14 6 0 2.894562 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188528 7.401928 3.214836 17 6 0 0.434564 8.117066 2.295691 18 6 0 0.418754 9.513217 2.279191 19 6 0 1.253079 10.205478 3.141729 20 6 0 2.035532 9.495646 4.013517 21 6 0 2.541454 7.843360 6.467348 22 6 0 2.191632 7.121818 7.591972 23 6 0 1.765939 5.502187 9.344348 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087260 6.426581 12.139270 27 6 0 0.738343 6.892052 13.397490 28 6 0 0.568993 8.267557 13.606990 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101223 8.693363 11.295447 31 6 0 0.208372 8.751774 14.903173 32 1 0 5.385812 7.880671 0.499116 33 1 0 4.813286 5.058849 3.509629 34 1 0 1.163275 6.319335 3.177521 35 1 0 -0.289954 10.011557 1.617426 36 1 0 2.551167 8.921208 6.593092 37 1 0 1.619602 4.619117 9.951757 38 1 0 1.218445 5.359170 11.999968 39 1 0 0.597952 6.196832 14.217704 40 1 0 0.621751 10.233151 12.713738 41 1 0 1.244667 9.382798 10.471213 42 1 0 4.654368 8.595590 4.973358 43 1 0 4.976531 6.932576 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088362 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811412 5.704889 5.639816 4.204152 4.794880 7 N 6.493146 5.423033 3.637184 4.009018 4.664714 8 N 5.283238 5.490774 3.725147 2.861211 3.645722 9 N 2.604125 7.645063 4.748377 4.206355 4.260589 10 N 9.347135 14.624117 11.591812 11.721046 11.640086 11 C 7.244802 5.529116 4.883173 4.602836 5.194136 12 C 5.538204 5.655091 4.998418 3.044362 3.761963 13 C 4.247366 5.835424 2.995911 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051150 2.348247 3.635360 2.791875 2.493178 17 C 6.337564 1.348654 4.094335 4.179102 3.824817 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772502 6.664725 4.185789 2.866172 2.986575 23 C 1.683341 8.408551 6.604444 4.429059 4.369620 24 C 2.562535 8.546220 6.069024 4.898914 4.877798 25 C 3.992492 9.772814 7.075508 6.358728 6.313708 26 C 4.677402 10.844702 8.429407 7.301157 7.222646 27 C 6.056672 12.022054 9.446072 8.642535 8.556399 28 C 6.763771 12.233635 9.302718 9.136623 9.067801 29 C 6.318064 11.301192 8.099754 8.410627 8.370157 30 C 5.010539 10.044418 6.896085 7.027390 7.002976 31 C 8.187783 13.542902 10.547896 10.561477 10.485229 32 H 8.292513 5.824112 5.459484 5.620216 6.150622 33 H 4.971049 6.043230 5.590875 2.744238 3.456963 34 H 4.758280 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099494 2.204163 3.376442 3.655250 37 H 2.416027 9.179661 7.672416 5.200701 5.096878 38 H 4.386847 10.877388 8.813489 7.142577 7.049887 39 H 6.740795 12.875155 10.471429 9.423186 9.320717 40 H 7.154150 11.660862 8.233940 9.044428 9.016615 41 H 4.968123 9.379299 5.957594 6.602644 6.610196 42 H 4.912578 6.233856 2.330850 3.303514 4.067923 43 H 3.882249 6.730113 3.886251 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364398 13.522726 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663504 12.100461 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654578 12.075055 16 C 4.499624 3.864048 3.573963 5.583781 12.923909 17 C 5.218647 4.490831 4.566160 6.621066 13.709894 18 C 5.917925 4.712106 5.055639 6.865627 13.692068 19 C 5.901169 4.252332 4.626223 6.160209 12.928501 20 C 5.221894 3.514919 3.597795 5.056104 12.135385 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839262 4.842328 1.342754 8.902517 23 C 8.441848 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015756 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485813 9.432610 3.716301 4.831590 27 C 12.589952 11.710412 10.701869 4.858516 3.508415 28 C 13.006014 11.901083 11.008372 5.060241 2.592687 29 C 12.168568 10.899013 10.105384 4.217043 3.509945 30 C 10.799777 9.576691 8.754394 2.832151 4.831430 31 C 14.410321 13.253563 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573032 13.987002 34 H 4.316013 4.223675 3.700136 5.788181 13.147774 35 H 6.750824 5.610062 6.065010 7.792653 14.367195 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540528 9.402670 4.075720 5.629974 39 H 13.381494 12.611308 11.554999 5.821337 3.491205 40 H 12.672837 11.249681 10.561458 4.855651 3.492996 41 H 10.215218 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976756 3.231226 2.076993 4.543465 11.802764 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365871 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004226 4.741152 3.836111 2.398280 18 C 5.270583 5.757728 5.121287 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432162 22 C 6.833293 5.512343 3.559487 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849972 24 C 9.018858 7.590071 5.664524 4.791295 5.769108 25 C 10.383949 9.015170 6.985200 6.162139 7.046379 26 C 11.484796 9.975316 8.100352 7.294059 8.253662 27 C 12.753111 11.299530 9.337669 8.555294 9.451386 28 C 13.025697 11.746396 9.601149 8.841506 9.606331 29 C 12.072769 10.950247 8.687154 7.940254 8.597436 30 C 10.729042 9.580810 7.345773 6.566464 7.266099 31 C 14.400158 13.154475 10.974211 10.236581 10.960848 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510025 3.769638 3.836550 2.794793 2.180940 35 H 6.059815 6.716113 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865004 6.519948 5.672733 6.812818 38 H 11.451715 9.805121 8.141259 7.339044 8.390511 39 H 13.615668 12.079076 10.215555 9.441068 10.381688 40 H 12.469080 11.495883 9.143130 8.436061 8.970734 41 H 10.032686 9.047159 6.716795 5.958790 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983467 4.277763 3.001215 22 C 4.499334 5.668193 6.089954 5.494954 4.297065 23 C 6.443084 7.635033 8.235273 7.801055 6.666195 24 C 6.553106 7.636258 8.005419 7.403245 6.311125 25 C 7.860049 8.854165 9.104442 8.441194 7.427831 26 C 8.978144 10.008986 10.353520 9.760292 8.737633 27 C 10.205345 11.173311 11.427564 10.790013 9.824477 28 C 10.446531 11.313099 11.397073 10.665140 9.782314 29 C 9.509704 10.311780 10.280699 9.477074 8.637186 30 C 8.183624 9.042796 9.079141 8.294135 7.385329 31 C 11.806778 12.625475 12.648675 11.896901 11.066909 32 H 5.022104 5.272420 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377090 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692595 37 H 7.301779 8.500313 9.179462 8.815796 7.695208 38 H 9.019551 10.118966 10.601374 10.097342 9.031139 39 H 11.084410 12.076771 12.391877 11.797274 10.820085 40 H 9.928051 10.632430 10.461324 9.592847 8.845142 41 H 7.522101 8.312491 8.234584 7.375515 6.506923 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014922 11.361002 33 H 4.654335 5.272043 6.597485 7.208654 8.652899 34 H 3.878788 4.603138 6.249855 6.590041 7.960235 35 H 6.019942 7.085483 9.179676 8.917384 9.955662 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885128 6.084219 5.896030 7.091712 43 H 2.764673 3.472126 5.189045 5.367208 6.681824 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493403 13.745704 13.970247 12.973700 11.643837 33 H 9.498667 10.850603 11.413437 10.727881 9.359918 34 H 8.962713 10.244820 10.626503 9.803561 8.458166 35 H 11.200803 12.229416 12.146151 11.013161 9.865957 36 H 6.255100 7.328276 7.317858 6.226120 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293320 9.444750 9.557066 8.540279 7.252807 43 H 7.687965 8.939170 9.300274 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013306 5.238459 3.875784 0.000000 35 H 13.354642 6.164869 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512440 5.832503 37 H 6.602041 10.685247 7.203749 6.999232 10.108704 38 H 4.578058 12.489777 9.224908 8.874713 11.476810 39 H 2.673830 14.627323 11.564036 11.055326 13.194981 40 H 2.675628 13.320190 11.360370 10.322337 11.135909 41 H 4.595037 10.901752 8.938414 7.911345 9.007772 42 H 10.880833 4.589658 3.830965 4.538072 6.141137 43 H 10.675101 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610489 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674513 7.057379 8.464824 10.376247 8.880152 43 H 3.312648 6.016618 7.648422 9.759197 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661518 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149019 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990787915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000074 -0.000042 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3031 2922. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000380 -0.000000045 -0.000000070 2 9 -0.000001354 0.000000841 0.000000603 3 9 0.000000116 -0.000000165 -0.000000135 4 8 -0.000000841 -0.000000135 -0.000000243 5 1 -0.000000951 0.000000191 0.000000012 6 7 -0.000001571 -0.000000607 -0.000000771 7 7 -0.000000984 -0.000000513 -0.000000724 8 7 -0.000000795 -0.000000617 -0.000000687 9 7 0.000000512 -0.000000019 -0.000000004 10 7 0.000002594 0.000000216 0.000000600 11 6 -0.000001395 -0.000000441 -0.000000710 12 6 -0.000001513 -0.000000533 -0.000000715 13 6 -0.000000614 -0.000000467 -0.000000490 14 6 -0.000000485 0.000000018 -0.000000187 15 6 -0.000000484 0.000000037 0.000000175 16 6 -0.000000955 0.000000436 0.000000194 17 6 -0.000001020 0.000000627 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000325 0.000000353 20 6 -0.000000241 0.000000268 0.000000107 21 6 -0.000000042 -0.000000138 -0.000000174 22 6 0.000000051 0.000000043 0.000000056 23 6 0.000000097 0.000000022 -0.000000015 24 6 0.000000439 -0.000000004 0.000000231 25 6 0.000000961 0.000000092 0.000000188 26 6 0.000001007 0.000000070 0.000000167 27 6 0.000001415 0.000000146 0.000000347 28 6 0.000001815 0.000000120 0.000000354 29 6 0.000001746 0.000000148 0.000000426 30 6 0.000001346 0.000000036 0.000000277 31 6 0.000002233 0.000000199 0.000000579 32 1 -0.000001480 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000521 -0.000000729 34 1 -0.000001247 0.000000377 0.000000210 35 1 -0.000000717 0.000000811 0.000000695 36 1 0.000000253 -0.000000067 -0.000000038 37 1 -0.000000002 0.000000003 0.000000028 38 1 0.000000695 0.000000036 0.000000141 39 1 0.000001441 0.000000108 0.000000339 40 1 0.000002067 0.000000157 0.000000478 41 1 0.000001307 0.000000102 0.000000284 42 1 -0.000000182 -0.000000532 -0.000000580 43 1 -0.000000505 -0.000000648 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.64D-12 DEPred=-9.80D-12 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.28357024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46302 0.53698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 -0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 -0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 -0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 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0.06824 D59 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00004 -0.00000 0.00004 -3.08471 D80 0.05715 0.00000 0.00004 -0.00000 0.00004 0.05719 D81 0.06735 0.00000 0.00004 -0.00000 0.00004 0.06740 D82 -3.07393 0.00000 0.00004 -0.00000 0.00004 -3.07388 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.457036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190604 5.354108 7.722198 2 9 0 -0.344621 7.429130 1.436352 3 9 0 2.935296 10.161328 4.811832 4 8 0 2.705962 5.928593 5.037248 5 1 0 1.759617 5.737550 4.981069 6 7 0 5.192519 6.072624 1.650338 7 7 0 4.919216 8.139586 2.530215 8 7 0 4.746491 7.191466 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085120 9.145823 15.957056 11 6 0 5.184450 7.418027 1.456082 12 6 0 4.908883 5.969442 2.936392 13 6 0 4.399283 7.547557 4.832456 14 6 0 2.894556 7.320996 5.129490 15 6 0 2.003236 8.103132 4.109750 16 6 0 1.188528 7.401940 3.214829 17 6 0 0.434571 8.117083 2.295683 18 6 0 0.418766 9.513233 2.279185 19 6 0 1.253090 10.205490 3.141727 20 6 0 2.035539 9.495653 4.013516 21 6 0 2.541448 7.843362 6.467347 22 6 0 2.191623 7.121820 7.591970 23 6 0 1.765927 5.502188 9.344344 24 6 0 1.638470 6.848872 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087307 6.426584 12.139280 27 6 0 0.738393 6.892053 13.397501 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752869 9.169312 12.548694 30 6 0 1.101178 8.693359 11.295438 31 6 0 0.208380 8.751769 14.903177 32 1 0 5.385824 7.880650 0.499121 33 1 0 4.813277 5.058838 3.509640 34 1 0 1.163271 6.319347 3.177513 35 1 0 -0.289939 10.011577 1.617419 36 1 0 2.551165 8.921209 6.593091 37 1 0 1.619584 4.619119 9.951753 38 1 0 1.218530 5.359176 11.999985 39 1 0 0.598039 6.196835 14.217723 40 1 0 0.621674 10.233142 12.713725 41 1 0 1.244586 9.382793 10.471197 42 1 0 4.654369 8.595583 4.973359 43 1 0 4.976522 6.932569 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811405 5.704894 5.639823 4.204149 4.794878 7 N 6.493142 5.423031 3.637191 4.009015 4.664711 8 N 5.283233 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645069 4.748377 4.206355 4.260592 10 N 9.347134 14.624131 11.591815 11.721046 11.640090 11 C 7.244797 5.529117 4.883181 4.602833 5.194133 12 C 5.538196 5.655096 4.998423 3.044360 3.761961 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824817 18 C 7.075600 2.374155 3.628671 5.068316 4.832581 19 C 6.737622 3.628934 2.370869 4.898539 4.858213 20 C 5.561543 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369623 24 C 2.562535 8.546228 6.069024 4.898914 4.877801 25 C 3.992491 9.772824 7.075508 6.358728 6.313711 26 C 4.677401 10.844730 8.429405 7.301157 7.222656 27 C 6.056670 12.022082 9.446071 8.642535 8.556407 28 C 6.763770 12.233648 9.302720 9.136623 9.067804 29 C 6.318063 11.301188 8.099760 8.410627 8.370154 30 C 5.010538 10.044410 6.896090 7.027390 7.002972 31 C 8.187782 13.542915 10.547899 10.561477 10.485232 32 H 8.292508 5.824112 5.459493 5.620212 6.150619 33 H 4.971040 6.043238 5.590879 2.744237 3.456963 34 H 4.758284 2.556755 4.535626 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096881 38 H 4.386845 10.877429 8.813483 7.142576 7.049902 39 H 6.740794 12.875193 10.471426 9.423185 9.320730 40 H 7.154149 11.660846 8.233948 9.044429 9.016609 41 H 4.968123 9.379274 5.957602 6.602645 6.610186 42 H 4.912577 6.233854 2.330850 3.303515 4.067924 43 H 3.882244 6.730114 3.886250 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555713 14.364399 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525202 12 C 1.320996 2.207852 1.346929 6.788256 14.302698 13 C 3.595904 2.433339 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510344 3.316504 2.958772 4.654580 12.075061 16 C 4.499628 3.864046 3.573964 5.583786 12.923918 17 C 5.218655 4.490830 4.566162 6.621071 13.709906 18 C 5.917936 4.712109 5.055644 6.865631 13.692080 19 C 5.901180 4.252338 4.626228 6.160212 12.928510 20 C 5.221902 3.514924 3.597800 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441840 7.958106 6.792556 2.305603 7.773700 24 C 8.859980 8.015754 6.988508 1.337404 6.858202 25 C 10.282703 9.326121 8.353177 2.437233 5.387201 26 C 11.269248 10.485801 9.432595 3.716300 4.831590 27 C 12.589938 11.710403 10.701855 4.858516 3.508415 28 C 13.006009 11.901083 11.008368 5.060241 2.592687 29 C 12.168571 10.899023 10.105390 4.217044 3.509945 30 C 10.799781 9.576701 8.754401 2.832153 4.831430 31 C 14.410316 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986991 34 H 4.316014 4.223670 3.700135 5.788186 13.147783 35 H 6.750836 5.610066 6.065015 7.792657 14.367208 36 H 6.286653 4.767134 4.184325 2.555288 9.730585 37 H 9.153798 8.852145 7.634795 3.342288 7.711079 38 H 11.109310 10.540507 9.402645 4.075718 5.629975 39 H 13.381474 12.611293 11.554980 5.821336 3.491206 40 H 12.672847 11.249698 10.561472 4.855653 3.492996 41 H 10.215231 8.837854 8.121271 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768932 11.975271 43 H 3.976755 3.231227 2.076993 4.543458 11.802755 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365872 3.996325 3.598175 2.565738 1.398679 17 C 4.873906 5.004232 4.741152 3.836111 2.398280 18 C 5.270591 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599204 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512339 3.559485 2.568578 3.622750 23 C 8.808031 7.152507 5.610279 4.727246 5.849974 24 C 9.018855 7.590064 5.664520 4.791295 5.769110 25 C 10.383946 9.015163 6.985195 6.162139 7.046383 26 C 11.484784 9.975298 8.100336 7.294057 8.253671 27 C 12.753100 11.299513 9.337655 8.555292 9.451394 28 C 13.025695 11.746389 9.601145 8.841507 9.606336 29 C 12.072777 10.950250 8.687160 7.940256 8.597437 30 C 10.729050 9.580814 7.345781 6.566467 7.266098 31 C 14.400157 13.154468 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629048 7.864995 6.519944 5.672734 6.812820 38 H 11.451693 9.805093 8.141233 7.339039 8.390521 39 H 13.615652 12.079053 10.215535 9.441065 10.381699 40 H 12.469095 11.495892 9.143145 8.436065 8.970732 41 H 10.032703 9.047172 6.716815 5.958794 6.533076 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681521 4.983467 4.277763 3.001215 22 C 4.499337 5.668196 6.089956 5.494955 4.297066 23 C 6.443089 7.635038 8.235277 7.801058 6.666197 24 C 6.553112 7.636264 8.005425 7.403249 6.311127 25 C 7.860055 8.854173 9.104449 8.441199 7.427835 26 C 8.978161 10.009009 10.353541 9.760306 8.737641 27 C 10.205362 11.173333 11.427585 10.790027 9.824485 28 C 10.446539 11.313110 11.397083 10.665148 9.782319 29 C 9.509702 10.311777 10.280696 9.477073 8.637187 30 C 8.183620 9.042790 9.079135 8.294132 7.385329 31 C 11.806787 12.625487 12.648686 11.896909 11.066915 32 H 5.022104 5.272424 5.523190 5.428420 5.116993 33 H 4.326181 5.477192 6.377099 6.268837 5.258807 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301783 8.500318 9.179466 8.815798 7.695210 38 H 9.019575 10.118998 10.601403 10.097360 9.031147 39 H 11.084432 12.076801 12.391906 11.797292 10.820095 40 H 9.928043 10.632418 10.461312 9.592841 8.845142 41 H 7.522087 8.312471 8.234564 7.375502 6.506918 42 H 4.065620 5.020519 5.103037 4.185137 2.930818 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798978 2.478794 1.402549 31 C 8.799526 7.748790 6.624678 5.695426 4.224411 32 H 6.611474 7.815833 9.848792 10.014920 11.361001 33 H 4.654333 5.272038 6.597474 7.208644 8.652888 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019942 7.085485 9.179681 8.917390 9.955670 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207365 4.846072 2.715239 2.748224 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958004 6.194952 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074394 2.669588 2.150292 42 H 2.694860 3.885128 6.084217 5.896028 7.091710 43 H 2.764670 3.472121 5.189038 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493392 13.745696 13.970248 12.973709 11.643846 33 H 9.498645 10.850583 11.413426 10.727879 9.359918 34 H 8.962731 10.244837 10.626511 9.803559 8.458162 35 H 11.200827 12.229441 12.146162 11.013157 9.865949 36 H 6.255097 7.328275 7.317860 6.226125 4.926098 37 H 2.887130 4.220889 5.270255 5.310325 4.321304 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557065 8.540291 7.252820 43 H 7.687939 8.939147 9.300265 8.493916 7.168938 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831816 4.165772 0.000000 34 H 12.013314 5.238455 3.875789 0.000000 35 H 13.354655 6.164879 7.358868 4.263599 0.000000 36 H 8.635675 6.801069 5.435323 4.512440 5.832502 37 H 6.602037 10.685242 7.203738 6.999237 10.108708 38 H 4.578058 12.489757 9.224877 8.874739 11.476845 39 H 2.673830 14.627309 11.564009 11.055350 13.195015 40 H 2.675628 13.320206 11.360375 10.322328 11.135893 41 H 4.595037 10.901770 8.938423 7.911330 9.007747 42 H 10.880832 4.589658 3.830965 4.538071 6.141136 43 H 10.675092 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610484 2.214449 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550287 6.335737 4.961976 4.307476 0.000000 41 H 4.118241 4.806561 4.304342 4.960324 2.477911 42 H 2.674515 7.057378 8.464797 10.376227 8.880174 43 H 3.312646 6.016612 7.648382 9.759164 9.028159 41 42 43 41 H 0.000000 42 H 6.517096 0.000000 43 H 6.661542 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988848377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000031 -0.000000084 2 9 -0.000001377 0.000000835 0.000000604 3 9 0.000000148 -0.000000098 -0.000000075 4 8 -0.000000872 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000026 6 7 -0.000001659 -0.000000531 -0.000000826 7 7 -0.000000933 -0.000000544 -0.000000633 8 7 -0.000000940 -0.000000486 -0.000000637 9 7 0.000000485 0.000000011 0.000000061 10 7 0.000002596 0.000000216 0.000000608 11 6 -0.000001370 -0.000000571 -0.000000752 12 6 -0.000001376 -0.000000523 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000503 -0.000000100 -0.000000186 15 6 -0.000000555 0.000000129 0.000000059 16 6 -0.000000941 0.000000388 0.000000238 17 6 -0.000000991 0.000000616 0.000000445 18 6 -0.000000650 0.000000612 0.000000500 19 6 -0.000000275 0.000000390 0.000000309 20 6 -0.000000243 0.000000119 0.000000094 21 6 -0.000000046 -0.000000080 -0.000000080 22 6 0.000000049 -0.000000038 -0.000000021 23 6 0.000000077 -0.000000005 0.000000005 24 6 0.000000504 0.000000018 0.000000095 25 6 0.000000946 0.000000072 0.000000210 26 6 0.000000976 0.000000061 0.000000235 27 6 0.000001398 0.000000132 0.000000327 28 6 0.000001800 0.000000137 0.000000434 29 6 0.000001775 0.000000125 0.000000423 30 6 0.000001352 0.000000109 0.000000301 31 6 0.000002251 0.000000170 0.000000487 32 1 -0.000001492 -0.000000561 -0.000000770 33 1 -0.000001463 -0.000000543 -0.000000738 34 1 -0.000001229 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000087 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000680 0.000000038 0.000000141 39 1 0.000001431 0.000000113 0.000000321 40 1 0.000002082 0.000000163 0.000000476 41 1 0.000001323 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000568 43 1 -0.000000502 -0.000000651 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 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 0.000000009 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 7.73D-12 DEPred=-9.46D-12 R=-8.17D-01 Trust test=-8.17D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.71665895D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21313 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00004 -0.00004 -3.08475 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06740 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.853100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957049 11 6 0 5.184443 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109754 16 6 0 1.188527 7.401929 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279194 19 6 0 1.253077 10.205479 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087259 6.426581 12.139269 27 6 0 0.738342 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606989 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101224 8.693363 11.295446 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385812 7.880668 0.499114 33 1 0 4.813288 5.058848 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218443 5.359170 11.999967 39 1 0 0.597949 6.196832 14.217703 40 1 0 0.621752 10.233151 12.713738 41 1 0 1.244669 9.382798 10.471213 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639818 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624113 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883175 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301158 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556399 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459486 5.620215 6.150620 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877385 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660859 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654577 12.075054 16 C 4.499627 3.864048 3.573965 5.583780 12.923907 17 C 5.218651 4.490832 4.566161 6.621064 13.709891 18 C 5.917930 4.712108 5.055642 6.865624 13.692064 19 C 5.901173 4.252335 4.626225 6.160207 12.928498 20 C 5.221897 3.514921 3.597797 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573031 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750830 5.610065 6.065013 7.792650 14.367189 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109335 10.540529 9.402670 4.075721 5.629974 39 H 13.381494 12.611309 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215218 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452156 3.868581 2.433043 20 C 4.557696 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059820 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805120 8.141260 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143131 8.436060 8.970733 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277762 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235270 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313096 11.397070 10.665137 9.782313 29 C 9.509702 10.311777 10.280696 9.477071 8.637184 30 C 8.183622 9.042794 9.079138 8.294132 7.385328 31 C 11.806776 12.625472 12.648671 11.896897 11.066907 32 H 5.022105 5.272423 5.523186 5.428413 5.116988 33 H 4.326178 5.477187 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848442 3.904649 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118963 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592844 8.845141 41 H 7.522100 8.312490 8.234581 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085481 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146146 11.013157 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270258 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687966 8.939171 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875787 0.000000 35 H 13.354637 6.164875 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602041 10.685247 7.203747 6.999231 10.108701 38 H 4.578058 12.489777 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564035 11.055324 13.194976 40 H 2.675628 13.320191 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759198 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990576525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1795. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1795. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000369 -0.000000044 -0.000000087 2 9 -0.000001362 0.000000839 0.000000605 3 9 0.000000120 -0.000000144 -0.000000114 4 8 -0.000000858 -0.000000104 -0.000000224 5 1 -0.000000939 0.000000185 0.000000020 6 7 -0.000001618 -0.000000594 -0.000000776 7 7 -0.000000959 -0.000000512 -0.000000691 8 7 -0.000000863 -0.000000577 -0.000000673 9 7 0.000000498 -0.000000012 0.000000036 10 7 0.000002594 0.000000217 0.000000607 11 6 -0.000001382 -0.000000480 -0.000000726 12 6 -0.000001444 -0.000000537 -0.000000722 13 6 -0.000000572 -0.000000473 -0.000000511 14 6 -0.000000492 -0.000000043 -0.000000183 15 6 -0.000000515 0.000000094 0.000000123 16 6 -0.000000954 0.000000413 0.000000206 17 6 -0.000001011 0.000000611 0.000000425 18 6 -0.000000621 0.000000601 0.000000507 19 6 -0.000000257 0.000000341 0.000000350 20 6 -0.000000234 0.000000216 0.000000100 21 6 -0.000000044 -0.000000110 -0.000000133 22 6 0.000000048 0.000000011 0.000000018 23 6 0.000000081 0.000000018 0.000000003 24 6 0.000000474 0.000000013 0.000000174 25 6 0.000000952 0.000000078 0.000000195 26 6 0.000001000 0.000000067 0.000000187 27 6 0.000001414 0.000000122 0.000000334 28 6 0.000001810 0.000000133 0.000000378 29 6 0.000001757 0.000000147 0.000000412 30 6 0.000001344 0.000000064 0.000000288 31 6 0.000002233 0.000000194 0.000000559 32 1 -0.000001484 -0.000000564 -0.000000788 33 1 -0.000001465 -0.000000521 -0.000000738 34 1 -0.000001238 0.000000383 0.000000204 35 1 -0.000000704 0.000000814 0.000000690 36 1 0.000000255 -0.000000075 -0.000000041 37 1 -0.000000001 0.000000010 0.000000023 38 1 0.000000690 0.000000041 0.000000143 39 1 0.000001438 0.000000109 0.000000336 40 1 0.000002070 0.000000159 0.000000477 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000200 -0.000000540 -0.000000576 43 1 -0.000000503 -0.000000648 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 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 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.59D-11 DEPred=-2.85D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.54799736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 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1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21313 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.370979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190598 5.354109 7.722196 2 9 0 -0.344620 7.429138 1.436350 3 9 0 2.935300 10.161329 4.811833 4 8 0 2.705958 5.928594 5.037246 5 1 0 1.759613 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139580 2.530215 8 7 0 4.746491 7.191462 3.479075 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085118 9.145820 15.957058 11 6 0 5.184453 7.418019 1.456083 12 6 0 4.908882 5.969437 2.936396 13 6 0 4.399282 7.547555 4.832456 14 6 0 2.894554 7.320997 5.129490 15 6 0 2.003236 8.103135 4.109750 16 6 0 1.188528 7.401945 3.214827 17 6 0 0.434572 8.117089 2.295681 18 6 0 0.418768 9.513239 2.279186 19 6 0 1.253094 10.205494 3.141728 20 6 0 2.035541 9.495656 4.013516 21 6 0 2.541446 7.843363 6.467346 22 6 0 2.191620 7.121821 7.591969 23 6 0 1.765923 5.502189 9.344342 24 6 0 1.638468 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087323 6.426585 12.139283 27 6 0 0.738410 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752854 9.169310 12.548691 30 6 0 1.101162 8.693358 11.295434 31 6 0 0.208382 8.751767 14.903178 32 1 0 5.385829 7.880639 0.499122 33 1 0 4.813275 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177510 35 1 0 -0.289936 10.011585 1.617420 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619577 4.619120 9.951750 38 1 0 1.218560 5.359178 11.999990 39 1 0 0.598069 6.196836 14.217730 40 1 0 0.621646 10.233139 12.713719 41 1 0 1.244557 9.382791 10.471190 42 1 0 4.654370 8.595581 4.973358 43 1 0 4.976519 6.932568 5.526991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664709 8 N 5.283231 5.490776 3.725153 2.861207 3.645719 9 N 2.604125 7.645070 4.748377 4.206355 4.260593 10 N 9.347134 14.624134 11.591817 11.721046 11.640091 11 C 7.244795 5.529119 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408559 6.604443 4.429059 4.369624 24 C 2.562535 8.546229 6.069024 4.898914 4.877802 25 C 3.992491 9.772826 7.075509 6.358728 6.313713 26 C 4.677401 10.844738 8.429404 7.301157 7.222659 27 C 6.056670 12.022089 9.446071 8.642535 8.556411 28 C 6.763769 12.233650 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044405 6.896092 7.027390 7.002970 31 C 8.187782 13.542918 10.547900 10.561477 10.485234 32 H 8.292506 5.824113 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179669 7.672415 5.200701 5.096882 38 H 4.386845 10.877442 8.813481 7.142575 7.049908 39 H 6.740794 12.875205 10.471426 9.423185 9.320734 40 H 7.154149 11.660838 8.233952 9.044429 9.016606 41 H 4.968123 9.379263 5.957605 6.602645 6.610182 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882243 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555711 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316505 2.958774 4.654581 12.075062 16 C 4.499632 3.864045 3.573965 5.583786 12.923920 17 C 5.218660 4.490831 4.566164 6.621072 13.709908 18 C 5.917943 4.712112 5.055647 6.865630 13.692081 19 C 5.901187 4.252343 4.626231 6.160211 12.928511 20 C 5.221907 3.514928 3.597803 5.056106 12.135393 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792554 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269242 10.485798 9.432590 3.716299 4.831590 27 C 12.589932 11.710400 10.701851 4.858516 3.508415 28 C 13.006007 11.901084 11.008367 5.060242 2.592687 29 C 12.168573 10.899027 10.105393 4.217045 3.509945 30 C 10.799783 9.576706 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147784 35 H 6.750844 5.610070 6.065018 7.792656 14.367209 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711077 38 H 11.109301 10.540500 9.402636 4.075717 5.629975 39 H 13.381466 12.611288 11.554973 5.821336 3.491206 40 H 12.672851 11.249706 10.561477 4.855654 3.492996 41 H 10.215236 8.837862 8.121277 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365873 3.996328 3.598176 2.565737 1.398679 17 C 4.873909 5.004237 4.741152 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105585 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610278 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484779 9.975291 8.100331 7.294056 8.253673 27 C 12.753097 11.299507 9.337651 8.555292 9.451396 28 C 13.025695 11.746386 9.601144 8.841507 9.606337 29 C 12.072781 10.950250 8.687163 7.940257 8.597437 30 C 10.729053 9.580815 7.345784 6.566468 7.266097 31 C 14.400157 13.154465 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451685 9.805082 8.141224 7.339037 8.390525 39 H 13.615646 12.079045 10.215529 9.441064 10.381702 40 H 12.469101 11.495895 9.143151 8.436067 8.970730 41 H 10.032710 9.047177 6.716823 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668196 6.089955 5.494954 4.297066 23 C 6.443090 7.635039 8.235277 7.801058 6.666197 24 C 6.553113 7.636265 8.005425 7.403249 6.311127 25 C 7.860057 8.854175 9.104450 8.441199 7.427835 26 C 8.978166 10.009015 10.353546 9.760309 8.737642 27 C 10.205367 11.173339 11.427590 10.790030 9.824486 28 C 10.446540 11.313111 11.397084 10.665148 9.782320 29 C 9.509700 10.311774 10.280693 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385329 31 C 11.806788 12.625489 12.648688 11.896910 11.066916 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477196 6.377104 6.268841 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301784 8.500319 9.179466 8.815798 7.695210 38 H 9.019583 10.119008 10.601412 10.097365 9.031150 39 H 11.084439 12.076810 12.391914 11.797297 10.820098 40 H 9.928039 10.632412 10.461305 9.592836 8.845141 41 H 7.522080 8.312462 8.234554 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597469 7.208640 8.652884 34 H 3.878789 4.603142 6.249861 6.590048 7.960244 35 H 6.019941 7.085485 9.179680 8.917390 9.955670 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958006 6.194953 5.919794 4.625527 3.406408 41 H 4.481354 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896028 7.091711 43 H 2.764669 3.472120 5.189035 5.367197 6.681811 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493389 13.745693 13.970249 12.973714 11.643850 33 H 9.498636 10.850574 11.413421 10.727878 9.359917 34 H 8.962736 10.244842 10.626512 9.803557 8.458159 35 H 11.200833 12.229446 12.146163 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926100 37 H 2.887130 4.220888 5.270253 5.310323 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293301 9.444733 9.557066 8.540296 7.252826 43 H 7.687930 8.939139 9.300262 8.493918 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013316 5.238454 3.875792 0.000000 35 H 13.354656 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108708 38 H 4.578058 12.489750 9.224864 8.874747 11.476855 39 H 2.673830 14.627305 11.563999 11.055357 13.195024 40 H 2.675627 13.320213 11.360377 10.322324 11.135884 41 H 4.595037 10.901777 8.938426 7.911324 9.007735 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610481 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118245 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464788 10.376221 8.880183 43 H 3.312644 6.016610 7.648368 9.759153 9.028165 41 42 43 41 H 0.000000 42 H 6.517107 0.000000 43 H 6.661550 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988002152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000000034 -0.000000108 2 9 -0.000001392 0.000000834 0.000000607 3 9 0.000000141 -0.000000077 -0.000000059 4 8 -0.000000895 -0.000000012 -0.000000160 5 1 -0.000000921 0.000000163 0.000000039 6 7 -0.000001729 -0.000000520 -0.000000810 7 7 -0.000000889 -0.000000522 -0.000000604 8 7 -0.000001039 -0.000000445 -0.000000616 9 7 0.000000461 0.000000013 0.000000140 10 7 0.000002599 0.000000215 0.000000611 11 6 -0.000001359 -0.000000621 -0.000000766 12 6 -0.000001271 -0.000000540 -0.000000748 13 6 -0.000000448 -0.000000487 -0.000000584 14 6 -0.000000513 -0.000000214 -0.000000191 15 6 -0.000000604 0.000000231 -0.000000024 16 6 -0.000000943 0.000000346 0.000000259 17 6 -0.000000974 0.000000595 0.000000461 18 6 -0.000000687 0.000000634 0.000000489 19 6 -0.000000260 0.000000408 0.000000302 20 6 -0.000000219 0.000000054 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000016 22 6 0.000000049 -0.000000087 -0.000000084 23 6 0.000000053 -0.000000003 0.000000043 24 6 0.000000547 0.000000047 0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000971 0.000000073 0.000000247 27 6 0.000001405 0.000000069 0.000000299 28 6 0.000001797 0.000000157 0.000000450 29 6 0.000001790 0.000000134 0.000000380 30 6 0.000001347 0.000000135 0.000000319 31 6 0.000002242 0.000000178 0.000000498 32 1 -0.000001499 -0.000000555 -0.000000759 33 1 -0.000001458 -0.000000539 -0.000000755 34 1 -0.000001214 0.000000405 0.000000184 35 1 -0.000000662 0.000000821 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000032 0.000000011 38 1 0.000000676 0.000000046 0.000000149 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002084 0.000000169 0.000000479 41 1 0.000001325 0.000000087 0.000000301 42 1 -0.000000248 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000732 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 0.000000020 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -9.09D-13 DEPred=-5.37D-12 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.51703266D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00007 -0.00007 0.06735 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.658531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344630 7.429106 1.436368 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981075 6 7 0 5.192517 6.072642 1.650327 7 7 0 4.919209 8.139601 2.530210 8 7 0 4.746492 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184442 7.418046 1.456074 12 6 0 4.908888 5.969456 2.936382 13 6 0 4.399288 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401927 3.214838 17 6 0 0.434562 8.117064 2.295693 18 6 0 0.418751 9.513214 2.279194 19 6 0 1.253076 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467348 22 6 0 2.191635 7.121818 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087252 6.426581 12.139268 27 6 0 0.738335 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752918 9.169318 12.548702 30 6 0 1.101230 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385810 7.880672 0.499114 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011554 1.617430 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218431 5.359169 11.999965 39 1 0 0.597936 6.196832 14.217700 40 1 0 0.621763 10.233152 12.713740 41 1 0 1.244681 9.382799 10.471216 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811412 5.704890 5.639816 4.204152 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725147 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301157 7.222644 27 C 6.056672 12.022047 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002976 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096878 38 H 4.386848 10.877379 8.813490 7.142577 7.049885 39 H 6.740796 12.875146 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510339 3.316504 2.958771 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709890 18 C 5.917927 4.712107 5.055640 6.865624 13.692063 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269266 10.485815 9.432613 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899013 10.105383 4.217042 3.509945 30 C 10.799776 9.576691 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750826 5.610064 6.065011 7.792650 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109339 10.540532 9.402674 4.075721 5.629974 39 H 13.381497 12.611311 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215216 8.837832 8.121251 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873904 5.004227 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433042 20 C 4.557694 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808037 7.152516 5.610285 4.727247 5.849971 24 C 9.018859 7.590071 5.664525 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975318 8.100355 7.294060 8.253660 27 C 12.753113 11.299532 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865004 6.519949 5.672734 6.812817 38 H 11.451718 9.805125 8.141264 7.339045 8.390508 39 H 13.615671 12.079079 10.215559 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032684 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668191 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235270 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403243 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008981 10.353515 9.760288 8.737631 27 C 10.205341 11.173306 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397069 10.665137 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648671 11.896897 11.066907 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268830 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019546 10.118959 10.601367 10.097337 9.031136 39 H 11.084405 12.076764 12.391870 11.797269 10.820083 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522102 8.312493 8.234585 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597486 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498669 10.850605 11.413438 10.727880 9.359917 34 H 8.962709 10.244816 10.626501 9.803561 8.458166 35 H 11.200796 12.229409 12.146146 11.013159 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557068 8.540278 7.252806 43 H 7.687970 8.939174 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354636 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203749 6.999230 10.108701 38 H 4.578057 12.489780 9.224913 8.874708 11.476801 39 H 2.673830 14.627326 11.564039 11.055321 13.194972 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911346 9.007773 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464829 10.376251 8.880150 43 H 3.312647 6.016620 7.648429 9.759203 9.028141 41 42 43 41 H 0.000000 42 H 6.517065 0.000000 43 H 6.661514 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990936843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000060 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000377 -0.000000044 -0.000000074 2 9 -0.000001357 0.000000841 0.000000604 3 9 0.000000114 -0.000000159 -0.000000131 4 8 -0.000000846 -0.000000122 -0.000000235 5 1 -0.000000947 0.000000188 0.000000015 6 7 -0.000001588 -0.000000602 -0.000000769 7 7 -0.000000974 -0.000000510 -0.000000717 8 7 -0.000000820 -0.000000605 -0.000000676 9 7 0.000000506 -0.000000013 0.000000012 10 7 0.000002594 0.000000216 0.000000604 11 6 -0.000001391 -0.000000457 -0.000000714 12 6 -0.000001487 -0.000000534 -0.000000725 13 6 -0.000000599 -0.000000468 -0.000000496 14 6 -0.000000488 -0.000000009 -0.000000187 15 6 -0.000000498 0.000000061 0.000000152 16 6 -0.000000954 0.000000427 0.000000200 17 6 -0.000001016 0.000000622 0.000000418 18 6 -0.000000605 0.000000592 0.000000510 19 6 -0.000000267 0.000000332 0.000000349 20 6 -0.000000235 0.000000248 0.000000111 21 6 -0.000000042 -0.000000125 -0.000000158 22 6 0.000000052 0.000000029 0.000000038 23 6 0.000000092 0.000000020 -0.000000008 24 6 0.000000450 -0.000000001 0.000000210 25 6 0.000000959 0.000000086 0.000000190 26 6 0.000001004 0.000000071 0.000000176 27 6 0.000001415 0.000000140 0.000000343 28 6 0.000001812 0.000000127 0.000000367 29 6 0.000001748 0.000000145 0.000000424 30 6 0.000001344 0.000000047 0.000000282 31 6 0.000002235 0.000000194 0.000000563 32 1 -0.000001481 -0.000000566 -0.000000793 33 1 -0.000001467 -0.000000522 -0.000000731 34 1 -0.000001244 0.000000379 0.000000207 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000070 -0.000000039 37 1 -0.000000002 0.000000006 0.000000026 38 1 0.000000693 0.000000037 0.000000143 39 1 0.000001440 0.000000109 0.000000337 40 1 0.000002068 0.000000157 0.000000477 41 1 0.000001308 0.000000101 0.000000285 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 3.68D-11 DEPred=-6.66D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.79129001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43650 0.56350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 -0.00000 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-0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.502353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190609 5.354108 7.722199 2 9 0 -0.344624 7.429124 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759622 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650336 7 7 0 4.919214 8.139589 2.530213 8 7 0 4.746491 7.191469 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184448 7.418031 1.456079 12 6 0 4.908885 5.969445 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401937 3.214832 17 6 0 0.434568 8.117078 2.295686 18 6 0 0.418761 9.513228 2.279189 19 6 0 1.253086 10.205487 3.141729 20 6 0 2.035537 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191626 7.121820 7.591971 23 6 0 1.765931 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087292 6.426583 12.139276 27 6 0 0.738377 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606992 29 6 0 0.752882 9.169314 12.548696 30 6 0 1.101192 8.693361 11.295440 31 6 0 0.208376 8.751770 14.903176 32 1 0 5.385821 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163271 6.319343 3.177516 35 1 0 -0.289946 10.011572 1.617424 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218504 5.359174 11.999979 39 1 0 0.598012 6.196834 14.217717 40 1 0 0.621697 10.233145 12.713728 41 1 0 1.244611 9.382794 10.471201 42 1 0 4.654369 8.595586 4.973358 43 1 0 4.976525 6.932572 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624125 11.591814 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194133 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369623 24 C 2.562535 8.546224 6.069024 4.898914 4.877800 25 C 3.992492 9.772819 7.075508 6.358728 6.313711 26 C 4.677401 10.844719 8.429406 7.301157 7.222653 27 C 6.056671 12.022071 9.446071 8.642535 8.556405 28 C 6.763770 12.233642 9.302719 9.136623 9.067803 29 C 6.318064 11.301188 8.099758 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542909 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459492 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877415 8.813485 7.142576 7.049898 39 H 6.740794 12.875180 10.471427 9.423186 9.320726 40 H 7.154149 11.660849 8.233946 9.044429 9.016611 41 H 4.968123 9.379280 5.957600 6.602645 6.610189 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692074 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135389 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441841 7.958107 6.792558 2.305603 7.773700 24 C 8.859981 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269252 10.485805 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147779 35 H 6.750836 5.610067 6.065015 7.792654 14.367201 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634796 3.342288 7.711080 38 H 11.109318 10.540514 9.402652 4.075719 5.629974 39 H 13.381480 12.611298 11.554986 5.821336 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215227 8.837849 8.121266 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849973 24 C 9.018856 7.590065 5.664522 4.791295 5.769109 25 C 10.383947 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975303 8.100341 7.294058 8.253667 27 C 12.753104 11.299518 9.337660 8.555293 9.451391 28 C 13.025696 11.746391 9.601147 8.841507 9.606334 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805101 8.141241 7.339040 8.390518 39 H 13.615657 12.079060 10.215542 9.441066 10.381695 40 H 12.469091 11.495889 9.143141 8.436064 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494954 4.297066 23 C 6.443087 7.635035 8.235274 7.801056 6.666196 24 C 6.553109 7.636261 8.005422 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441196 7.427833 26 C 8.978155 10.009000 10.353533 9.760300 8.737638 27 C 10.205356 11.173325 11.427576 10.790021 9.824481 28 C 10.446535 11.313105 11.397078 10.665144 9.782317 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806783 12.625481 12.648681 11.896905 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301781 8.500316 9.179463 8.815797 7.695209 38 H 9.019567 10.118987 10.601392 10.097353 9.031144 39 H 11.084424 12.076791 12.391895 11.797285 10.820091 40 H 9.928045 10.632420 10.461313 9.592841 8.845141 41 H 7.522090 8.312476 8.234568 7.375504 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603140 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955665 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653593 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189040 5.367202 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850588 11.413429 10.727879 9.359917 34 H 8.962724 10.244830 10.626507 9.803559 8.458162 35 H 11.200817 12.229430 12.146156 11.013155 9.865948 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293311 9.444742 9.557067 8.540288 7.252817 43 H 7.687947 8.939154 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354648 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602038 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489763 9.224886 8.874730 11.476832 39 H 2.673830 14.627314 11.564017 11.055341 13.195002 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938420 7.911334 9.007752 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328983 4.661679 2.450520 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464806 10.376234 8.880168 43 H 3.312646 6.016614 7.648395 9.759175 9.028154 41 42 43 41 H 0.000000 42 H 6.517088 0.000000 43 H 6.661534 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989292319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3222 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000084 2 9 -0.000001376 0.000000836 0.000000605 3 9 0.000000145 -0.000000101 -0.000000079 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001659 -0.000000537 -0.000000819 7 7 -0.000000932 -0.000000539 -0.000000638 8 7 -0.000000939 -0.000000494 -0.000000636 9 7 0.000000484 0.000000010 0.000000066 10 7 0.000002596 0.000000216 0.000000608 11 6 -0.000001371 -0.000000566 -0.000000749 12 6 -0.000001376 -0.000000524 -0.000000726 13 6 -0.000000510 -0.000000483 -0.000000559 14 6 -0.000000502 -0.000000106 -0.000000189 15 6 -0.000000556 0.000000132 0.000000058 16 6 -0.000000943 0.000000387 0.000000235 17 6 -0.000000991 0.000000616 0.000000444 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000275 0.000000386 0.000000309 20 6 -0.000000239 0.000000125 0.000000099 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000038 -0.000000021 23 6 0.000000076 -0.000000002 0.000000007 24 6 0.000000504 0.000000018 0.000000095 25 6 0.000000947 0.000000069 0.000000209 26 6 0.000000978 0.000000063 0.000000231 27 6 0.000001400 0.000000127 0.000000325 28 6 0.000001800 0.000000139 0.000000431 29 6 0.000001773 0.000000127 0.000000419 30 6 0.000001350 0.000000107 0.000000301 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000541 -0.000000738 34 1 -0.000001228 0.000000395 0.000000195 35 1 -0.000000682 0.000000815 0.000000694 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000020 0.000000020 38 1 0.000000681 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000550 -0.000000568 43 1 -0.000000502 -0.000000651 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000007 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.59D-11 DEPred=-7.50D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.70648693D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 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2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 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0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93330 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.409778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344630 7.429110 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746492 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109754 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087259 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101224 8.693363 11.295446 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385812 7.880667 0.499114 33 1 0 4.813288 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289959 10.011558 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218443 5.359170 11.999967 39 1 0 0.597948 6.196832 14.217703 40 1 0 0.621752 10.233151 12.713738 41 1 0 1.244669 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704893 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283237 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640087 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538202 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069025 4.898915 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022049 9.446072 8.642535 8.556399 28 C 6.763771 12.233631 9.302718 9.136623 9.067801 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875150 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379296 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654577 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621064 13.709890 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626225 6.160207 12.928497 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353182 2.437233 5.387201 26 C 11.269263 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168568 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754395 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852149 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075720 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249683 10.561459 4.855650 3.492996 41 H 10.215218 8.837835 8.121254 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808036 7.152514 5.610284 4.727247 5.849970 24 C 9.018858 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729043 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805120 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495883 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716796 5.958789 6.533080 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311123 25 C 7.860046 8.854162 9.104438 8.441190 7.427830 26 C 8.978142 10.008983 10.353516 9.760289 8.737632 27 C 10.205343 11.173307 11.427559 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280695 9.477070 8.637184 30 C 8.183621 9.042793 9.079136 8.294131 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066907 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500311 9.179459 8.815794 7.695207 38 H 9.019549 10.118962 10.601369 10.097338 9.031137 39 H 11.084407 12.076767 12.391872 11.797270 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522099 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208652 8.652897 34 H 3.878787 4.603137 6.249854 6.590039 7.960233 35 H 6.019940 7.085481 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498665 10.850602 11.413436 10.727879 9.359917 34 H 8.962711 10.244817 10.626501 9.803559 8.458164 35 H 11.200797 12.229410 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444752 9.557069 8.540281 7.252809 43 H 7.687966 8.939172 9.300275 8.493910 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358864 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999231 10.108700 38 H 4.578058 12.489777 9.224907 8.874711 11.476804 39 H 2.673830 14.627324 11.564035 11.055324 13.194974 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911343 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990502012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000366 -0.000000043 -0.000000091 2 9 -0.000001366 0.000000839 0.000000605 3 9 0.000000116 -0.000000141 -0.000000113 4 8 -0.000000863 -0.000000093 -0.000000216 5 1 -0.000000936 0.000000183 0.000000022 6 7 -0.000001633 -0.000000588 -0.000000771 7 7 -0.000000949 -0.000000505 -0.000000687 8 7 -0.000000883 -0.000000567 -0.000000666 9 7 0.000000493 -0.000000008 0.000000052 10 7 0.000002594 0.000000218 0.000000611 11 6 -0.000001380 -0.000000495 -0.000000728 12 6 -0.000001422 -0.000000543 -0.000000730 13 6 -0.000000559 -0.000000473 -0.000000516 14 6 -0.000000495 -0.000000068 -0.000000184 15 6 -0.000000526 0.000000119 0.000000103 16 6 -0.000000953 0.000000404 0.000000213 17 6 -0.000001007 0.000000606 0.000000429 18 6 -0.000000629 0.000000607 0.000000504 19 6 -0.000000254 0.000000346 0.000000347 20 6 -0.000000227 0.000000201 0.000000105 21 6 -0.000000043 -0.000000099 -0.000000119 22 6 0.000000050 -0.000000002 0.000000000 23 6 0.000000077 0.000000018 0.000000010 24 6 0.000000481 0.000000015 0.000000156 25 6 0.000000951 0.000000072 0.000000198 26 6 0.000000997 0.000000069 0.000000193 27 6 0.000001413 0.000000119 0.000000330 28 6 0.000001807 0.000000141 0.000000390 29 6 0.000001760 0.000000143 0.000000411 30 6 0.000001343 0.000000073 0.000000294 31 6 0.000002237 0.000000188 0.000000541 32 1 -0.000001486 -0.000000563 -0.000000785 33 1 -0.000001464 -0.000000521 -0.000000741 34 1 -0.000001235 0.000000385 0.000000202 35 1 -0.000000700 0.000000815 0.000000689 36 1 0.000000255 -0.000000079 -0.000000042 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000144 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002071 0.000000159 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000206 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000013 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.46D-11 DEPred=-1.41D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.92979511D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.768225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429134 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705961 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191464 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253091 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087313 6.426584 12.139280 27 6 0 0.738399 6.892053 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208380 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813277 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289940 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619581 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598050 6.196835 14.217725 40 1 0 0.621662 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976521 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529119 4.883184 4.602831 5.194131 12 C 5.538194 5.655099 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022083 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620211 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877433 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320732 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302697 13 C 3.595904 2.433340 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923918 17 C 5.218659 4.490831 4.566164 6.621070 13.709905 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441838 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485800 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060242 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152505 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299510 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143148 8.436066 8.970730 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760306 8.737641 27 C 10.205363 11.173334 11.427584 10.790027 9.824485 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625486 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268840 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391907 11.797293 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522083 8.312466 8.234558 7.375498 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652886 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498641 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244838 10.626510 9.803557 8.458160 35 H 11.200827 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168940 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203735 6.999237 10.108706 38 H 4.578058 12.489754 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938424 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057379 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988369215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000349 -0.000000036 -0.000000104 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000140 -0.000000082 -0.000000064 4 8 -0.000000891 -0.000000018 -0.000000165 5 1 -0.000000924 0.000000165 0.000000037 6 7 -0.000001718 -0.000000527 -0.000000808 7 7 -0.000000896 -0.000000523 -0.000000611 8 7 -0.000001023 -0.000000457 -0.000000618 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000608 11 6 -0.000001361 -0.000000609 -0.000000762 12 6 -0.000001288 -0.000000536 -0.000000746 13 6 -0.000000459 -0.000000486 -0.000000578 14 6 -0.000000510 -0.000000199 -0.000000193 15 6 -0.000000597 0.000000215 -0.000000011 16 6 -0.000000945 0.000000353 0.000000254 17 6 -0.000000976 0.000000599 0.000000458 18 6 -0.000000680 0.000000628 0.000000491 19 6 -0.000000263 0.000000403 0.000000302 20 6 -0.000000220 0.000000068 0.000000106 21 6 -0.000000045 -0.000000041 -0.000000026 22 6 0.000000049 -0.000000079 -0.000000073 23 6 0.000000056 -0.000000001 0.000000038 24 6 0.000000540 0.000000043 0.000000016 25 6 0.000000942 0.000000045 0.000000220 26 6 0.000000973 0.000000073 0.000000242 27 6 0.000001407 0.000000071 0.000000301 28 6 0.000001799 0.000000153 0.000000442 29 6 0.000001787 0.000000137 0.000000380 30 6 0.000001347 0.000000128 0.000000314 31 6 0.000002239 0.000000182 0.000000512 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000539 -0.000000753 34 1 -0.000001216 0.000000403 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000169 0.000000479 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000243 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000016 Search for a local minimum. Step number 167 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.00D-11 DEPred=-3.77D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.22544246D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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=-4.004286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205478 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344348 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850603 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489778 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007770 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990656601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000047 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3232 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000374 -0.000000042 -0.000000080 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000125 4 8 -0.000000852 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001604 -0.000000594 -0.000000770 7 7 -0.000000964 -0.000000508 -0.000000705 8 7 -0.000000845 -0.000000588 -0.000000671 9 7 0.000000501 -0.000000009 0.000000027 10 7 0.000002593 0.000000217 0.000000607 11 6 -0.000001388 -0.000000475 -0.000000718 12 6 -0.000001462 -0.000000538 -0.000000728 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000035 -0.000000187 15 6 -0.000000511 0.000000085 0.000000129 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000337 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000114 -0.000000141 22 6 0.000000052 0.000000014 0.000000021 23 6 0.000000087 0.000000018 -0.000000001 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000186 27 6 0.000001413 0.000000140 0.000000339 28 6 0.000001809 0.000000133 0.000000381 29 6 0.000001751 0.000000139 0.000000425 30 6 0.000001343 0.000000060 0.000000290 31 6 0.000002240 0.000000186 0.000000540 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000009 0.000000025 38 1 0.000000692 0.000000038 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000286 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -3.23D-11 DEPred=-4.00D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.37520342D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.415813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429142 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145819 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087333 6.426585 12.139285 27 6 0 0.738421 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289933 10.011589 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218579 5.359180 11.999994 39 1 0 0.598089 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624137 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664729 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546231 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222661 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542921 10.547901 10.561477 10.485234 32 H 8.292505 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901188 4.252344 4.626232 6.160212 12.928513 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988506 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710398 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899029 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611285 11.554968 5.821336 3.491206 40 H 12.672854 11.249709 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849974 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484777 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451398 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381704 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032713 9.047179 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801058 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860058 8.854177 9.104452 8.441200 7.427836 26 C 8.978170 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824488 28 C 10.446542 11.313114 11.397087 10.665150 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119015 10.601419 10.097369 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361001 33 H 4.654331 5.272034 6.597467 7.208638 8.652881 34 H 3.878789 4.603142 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367195 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493387 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146166 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874753 11.476863 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648359 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987582335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000110 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000002 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001741 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000608 9 7 0.000000455 0.000000016 0.000000155 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000639 -0.000000772 12 6 -0.000001254 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000233 -0.000000194 15 6 -0.000000614 0.000000242 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000415 0.000000294 20 6 -0.000000218 0.000000036 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000099 -0.000000093 23 6 0.000000050 -0.000000003 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000225 26 6 0.000000968 0.000000072 0.000000252 27 6 0.000001407 0.000000050 0.000000292 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000142 0.000000366 30 6 0.000001348 0.000000142 0.000000318 31 6 0.000002235 0.000000185 0.000000516 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000009 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002085 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.00D-11 DEPred=-7.42D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.36459560D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07394 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.446036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418048 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765943 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087249 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509627 34 1 0 1.163275 6.319332 3.177524 35 1 0 -0.289960 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218425 5.359169 11.999964 39 1 0 0.597931 6.196832 14.217699 40 1 0 0.621768 10.233153 12.713741 41 1 0 1.244686 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639815 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912579 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865624 13.692063 19 C 5.901169 4.252332 4.626223 6.160208 12.928497 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147771 35 H 6.750825 5.610063 6.065011 7.792650 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109341 10.540533 9.402676 4.075721 5.629974 39 H 13.381499 12.611312 11.555004 5.821337 3.491205 40 H 12.672834 11.249678 10.561455 4.855650 3.492996 41 H 10.215215 8.837830 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152517 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046377 26 C 11.484799 9.975320 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337673 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580809 7.345771 6.566464 7.266098 31 C 14.400158 13.154477 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451720 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079081 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235270 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403243 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313096 11.397069 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625471 12.648671 11.896897 11.066907 32 H 5.022105 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377090 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375517 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944406 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481344 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493406 13.745707 13.970248 12.973698 11.643835 33 H 9.498671 10.850607 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200795 12.229408 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939176 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238460 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635672 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224915 8.874706 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911348 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550277 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464831 10.376252 8.880148 43 H 3.312648 6.016620 7.648432 9.759205 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991083163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2848 1376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2848 1376. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000044 -0.000000071 2 9 -0.000001354 0.000000841 0.000000604 3 9 0.000000111 -0.000000167 -0.000000139 4 8 -0.000000842 -0.000000133 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000765 7 7 -0.000000982 -0.000000509 -0.000000727 8 7 -0.000000797 -0.000000621 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000004 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000708 12 6 -0.000001510 -0.000000535 -0.000000719 13 6 -0.000000614 -0.000000466 -0.000000488 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000170 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000268 0.000000322 0.000000353 20 6 -0.000000237 0.000000269 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000172 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000021 -0.000000013 24 6 0.000000438 -0.000000006 0.000000231 25 6 0.000000962 0.000000091 0.000000187 26 6 0.000001007 0.000000071 0.000000171 27 6 0.000001414 0.000000158 0.000000350 28 6 0.000001813 0.000000124 0.000000361 29 6 0.000001742 0.000000140 0.000000436 30 6 0.000001343 0.000000040 0.000000281 31 6 0.000002239 0.000000190 0.000000555 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000003 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000337 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000283 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 2.50D-11 DEPred=-9.45D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.37066594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43988 0.56012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 -0.00000 0.00000 2.52733 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92985 -0.00000 -0.00000 0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95551 -0.00000 -0.00000 0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 R30 2.58838 -0.00000 -0.00000 0.00000 -0.00000 2.58838 R31 2.61013 0.00000 -0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.040706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759621 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650336 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191469 3.479072 9 7 0 1.871251 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418030 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434568 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013517 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101188 8.693360 11.295440 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319344 3.177515 35 1 0 -0.289944 10.011573 1.617423 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621690 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022074 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877419 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957600 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923915 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160210 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611297 11.554984 5.821336 3.491206 40 H 12.672845 11.249695 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253668 27 C 12.753102 11.299517 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597436 30 C 10.729048 9.580813 7.345779 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141239 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313106 11.397080 10.665145 9.782318 29 C 9.509702 10.311776 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648682 11.896906 11.066913 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500316 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391898 11.797287 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312475 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643844 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626508 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013311 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320203 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648391 9.759172 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989136293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3205. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3205. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000362 -0.000000032 -0.000000084 2 9 -0.000001376 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000074 4 8 -0.000000871 -0.000000064 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001657 -0.000000533 -0.000000831 7 7 -0.000000934 -0.000000550 -0.000000628 8 7 -0.000000939 -0.000000484 -0.000000638 9 7 0.000000486 0.000000011 0.000000058 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001378 -0.000000517 -0.000000716 13 6 -0.000000506 -0.000000485 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000556 0.000000125 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000280 0.000000387 0.000000304 20 6 -0.000000244 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000077 -0.000000007 0.000000005 24 6 0.000000504 0.000000020 0.000000091 25 6 0.000000947 0.000000071 0.000000211 26 6 0.000000976 0.000000061 0.000000237 27 6 0.000001399 0.000000131 0.000000326 28 6 0.000001800 0.000000136 0.000000433 29 6 0.000001774 0.000000126 0.000000421 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000493 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -4.09D-12 DEPred=-1.04D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.45350309D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07973 -0.00000 0.00000 -0.00000 -0.00000 -3.07973 D28 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D30 1.14111 0.00000 0.00000 0.00000 0.00000 1.14111 D31 -0.97569 0.00000 0.00000 0.00000 0.00000 -0.97568 D32 -3.02491 0.00000 0.00000 0.00000 0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 0.00000 0.00000 -3.05047 D34 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D35 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D36 -0.96189 -0.00000 0.00000 0.00000 0.00000 -0.96189 D37 -3.07869 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15528 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04215 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00236 0.00000 0.00000 0.00000 0.00000 2.00237 D42 -1.08527 -0.00000 0.00000 0.00000 0.00000 -1.08527 D43 -2.18295 0.00000 0.00000 0.00000 0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 0.00000 0.00000 1.01260 D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.312900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429107 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434561 8.117065 2.295694 18 6 0 0.418750 9.513215 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752917 9.169318 12.548701 30 6 0 1.101229 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163275 6.319334 3.177523 35 1 0 -0.289961 10.011555 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218433 5.359169 11.999965 39 1 0 0.597939 6.196832 14.217700 40 1 0 0.621760 10.233152 12.713739 41 1 0 1.244678 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624110 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233629 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542895 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069284 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142578 7.049886 39 H 6.740796 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044428 9.016616 41 H 4.968123 9.379299 5.957592 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923905 17 C 5.218652 4.490832 4.566162 6.621063 13.709888 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928495 20 C 5.221897 3.514921 3.597797 5.056102 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988514 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432613 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987002 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975318 8.100355 7.294060 8.253660 27 C 12.753113 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746397 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687153 7.940253 8.597435 30 C 10.729042 9.580810 7.345772 6.566464 7.266097 31 C 14.400159 13.154476 10.974213 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865004 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141264 7.339045 8.390508 39 H 13.615671 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716793 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553103 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353513 9.760287 8.737631 27 C 10.205341 11.173305 11.427556 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782311 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385327 31 C 11.806774 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326178 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179458 8.815793 7.695207 38 H 9.019546 10.118958 10.601366 10.097336 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234583 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208654 8.652899 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498668 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244815 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444754 9.557069 8.540279 7.252807 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013302 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224911 8.874708 11.476800 39 H 2.673830 14.627326 11.564038 11.055321 13.194970 40 H 2.675628 13.320189 11.360368 10.322336 11.135905 41 H 4.595037 10.901751 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648429 9.759202 9.028141 41 42 43 41 H 0.000000 42 H 6.517066 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990699663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000937 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000696 8 7 -0.000000867 -0.000000580 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000481 -0.000000724 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000251 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000105 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000124 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000414 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000543 32 1 -0.000001484 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000518 -0.000000740 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000042 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000540 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -7.73D-12 DEPred=-2.31D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.50462785D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.623912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190600 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705960 5.928594 5.037247 5 1 0 1.759614 5.737552 4.981066 6 7 0 5.192521 6.072617 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145821 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969438 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253092 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738406 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752857 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244563 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772824 7.075509 6.358728 6.313712 26 C 4.677401 10.844735 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542916 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672416 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320733 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573966 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709906 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326122 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701852 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788186 13.147783 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153795 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381468 12.611289 11.554974 5.821336 3.491206 40 H 12.672850 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769110 25 C 10.383946 9.015160 6.985195 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451687 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173337 11.427588 10.790029 9.824486 28 C 10.446540 11.313110 11.397083 10.665147 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625487 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179679 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962734 10.244840 10.626512 9.803557 8.458160 35 H 11.200830 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831812 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164888 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489752 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320212 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007737 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376223 8.880181 43 H 3.312644 6.016611 7.648371 9.759156 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988079918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3232 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000073 -0.000000056 4 8 -0.000000895 -0.000000008 -0.000000158 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001043 -0.000000441 -0.000000611 9 7 0.000000460 0.000000015 0.000000141 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000534 -0.000000748 13 6 -0.000000445 -0.000000488 -0.000000587 14 6 -0.000000512 -0.000000216 -0.000000194 15 6 -0.000000606 0.000000227 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000972 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000013 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000042 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000041 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000064 0.000000297 28 6 0.000001798 0.000000154 0.000000449 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000317 31 6 0.000002238 0.000000183 0.000000510 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000541 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000661 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000020 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 8.64D-12 DEPred=-5.62D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.58749576D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.417436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429105 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759635 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139602 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765943 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880673 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218427 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217699 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244684 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725146 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844693 8.429407 7.301158 7.222644 27 C 6.056672 12.022045 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928496 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788179 13.147771 35 H 6.750827 5.610064 6.065011 7.792649 14.367187 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337673 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400159 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381684 40 H 12.469077 11.495881 9.143128 8.436060 8.970733 41 H 10.032683 9.047156 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311123 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978139 10.008980 10.353513 9.760288 8.737631 27 C 10.205340 11.173304 11.427556 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391868 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312494 8.234586 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272044 6.597487 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944406 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745707 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939176 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635672 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224914 8.874706 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320187 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464831 10.376253 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990975674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3196 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2715 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000076 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000121 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000604 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000820 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000495 14 6 -0.000000489 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000124 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000002 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000370 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 5.91D-12 DEPred=-6.42D-12 R=-9.21D-01 Trust test=-9.21D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.93133235D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42700 0.57300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07766 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.628917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894559 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397496 28 6 0 0.568995 8.267555 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751771 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813282 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619591 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598007 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233945 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709899 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589943 11.710407 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792653 14.367199 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109319 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249693 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687158 7.940255 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266097 31 C 14.400158 13.154470 10.974209 10.236582 10.960850 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141243 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047167 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636260 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353531 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385328 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208647 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244829 10.626507 9.803559 8.458162 35 H 11.200815 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444743 9.557067 8.540288 7.252817 43 H 7.687949 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564018 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880834 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464808 10.376235 8.880167 43 H 3.312646 6.016615 7.648397 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989346557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3280 3185. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000542 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000522 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000069 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000651 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 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 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.18D-11 DEPred=-7.63D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-8.26057228D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07766 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.301727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429109 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418750 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177523 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244671 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022048 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556754 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233939 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215217 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978141 10.008982 10.353515 9.760288 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637183 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648669 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601368 10.097338 9.031137 39 H 11.084406 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917379 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354634 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360368 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990519456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000092 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000495 -0.000000728 12 6 -0.000001420 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000125 0.000000100 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000225 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000042 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -4.64D-11 DEPred=-1.30D-12 R= 3.56D+01 Trust test= 3.56D+01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.94598682D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.824300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429133 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191465 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109751 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253090 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087312 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208379 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813278 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289941 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598049 6.196835 14.217725 40 1 0 0.621663 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529120 4.883184 4.602831 5.194131 12 C 5.538194 5.655100 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022082 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620210 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877432 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320731 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302697 13 C 3.595904 2.433340 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923917 17 C 5.218659 4.490831 4.566164 6.621070 13.709904 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441837 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485801 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060241 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299511 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143147 8.436066 8.970731 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760305 8.737641 27 C 10.205363 11.173334 11.427584 10.790026 9.824484 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625485 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391906 11.797292 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522084 8.312466 8.234559 7.375498 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481352 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498641 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244837 10.626510 9.803558 8.458160 35 H 11.200826 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203734 6.999237 10.108706 38 H 4.578058 12.489755 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938423 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057380 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988370734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000000036 -0.000000103 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000141 -0.000000080 -0.000000063 4 8 -0.000000890 -0.000000017 -0.000000165 5 1 -0.000000925 0.000000164 0.000000037 6 7 -0.000001718 -0.000000526 -0.000000810 7 7 -0.000000896 -0.000000525 -0.000000610 8 7 -0.000001024 -0.000000455 -0.000000616 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000607 11 6 -0.000001360 -0.000000611 -0.000000763 12 6 -0.000001287 -0.000000534 -0.000000747 13 6 -0.000000458 -0.000000486 -0.000000579 14 6 -0.000000509 -0.000000200 -0.000000194 15 6 -0.000000597 0.000000213 -0.000000011 16 6 -0.000000945 0.000000353 0.000000253 17 6 -0.000000975 0.000000600 0.000000459 18 6 -0.000000681 0.000000627 0.000000491 19 6 -0.000000265 0.000000404 0.000000300 20 6 -0.000000221 0.000000067 0.000000106 21 6 -0.000000045 -0.000000041 -0.000000025 22 6 0.000000048 -0.000000079 -0.000000072 23 6 0.000000056 -0.000000001 0.000000037 24 6 0.000000540 0.000000042 0.000000015 25 6 0.000000942 0.000000045 0.000000219 26 6 0.000000973 0.000000072 0.000000243 27 6 0.000001408 0.000000069 0.000000301 28 6 0.000001799 0.000000152 0.000000442 29 6 0.000001787 0.000000138 0.000000378 30 6 0.000001347 0.000000129 0.000000314 31 6 0.000002237 0.000000184 0.000000516 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000540 -0.000000752 34 1 -0.000001216 0.000000404 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000170 0.000000480 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 6.78D-11 DEPred=-3.82D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.25222983D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.954390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205478 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904649 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489778 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990647961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2308 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1181 239. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000041 -0.000000081 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000125 4 8 -0.000000853 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001605 -0.000000595 -0.000000770 7 7 -0.000000964 -0.000000507 -0.000000704 8 7 -0.000000845 -0.000000588 -0.000000673 9 7 0.000000501 -0.000000008 0.000000027 10 7 0.000002593 0.000000218 0.000000608 11 6 -0.000001389 -0.000000474 -0.000000718 12 6 -0.000001462 -0.000000539 -0.000000726 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000036 -0.000000186 15 6 -0.000000512 0.000000086 0.000000128 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000336 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000113 -0.000000141 22 6 0.000000052 0.000000014 0.000000020 23 6 0.000000088 0.000000017 -0.000000000 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000187 27 6 0.000001413 0.000000142 0.000000340 28 6 0.000001808 0.000000134 0.000000382 29 6 0.000001751 0.000000137 0.000000427 30 6 0.000001342 0.000000061 0.000000291 31 6 0.000002242 0.000000184 0.000000534 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000037 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.32D-11 DEPred=-3.95D-12 R= 8.39D+00 Trust test= 8.39D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.37174879D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.431108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429143 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145818 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087334 6.426585 12.139285 27 6 0 0.738422 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289932 10.011589 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218579 5.359180 11.999994 39 1 0 0.598089 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624138 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222661 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542922 10.547901 10.561477 10.485234 32 H 8.292505 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901189 4.252344 4.626232 6.160212 12.928514 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710398 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899030 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611285 11.554968 5.821336 3.491206 40 H 12.672854 11.249710 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484776 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451398 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381704 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032713 9.047179 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801059 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860058 8.854177 9.104452 8.441200 7.427836 26 C 8.978170 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824489 28 C 10.446543 11.313114 11.397087 10.665151 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119015 10.601419 10.097369 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361001 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878789 4.603143 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146167 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874754 11.476864 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648359 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987576738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2171 1840. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000109 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000001 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001742 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000607 9 7 0.000000455 0.000000016 0.000000156 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000639 -0.000000772 12 6 -0.000001253 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000234 -0.000000195 15 6 -0.000000614 0.000000242 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000414 0.000000294 20 6 -0.000000218 0.000000037 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000100 -0.000000093 23 6 0.000000050 -0.000000002 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000224 26 6 0.000000968 0.000000072 0.000000251 27 6 0.000001407 0.000000048 0.000000291 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000143 0.000000364 30 6 0.000001348 0.000000141 0.000000318 31 6 0.000002234 0.000000186 0.000000519 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002084 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 179 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 6.37D-12 DEPred=-7.43D-12 R=-8.57D-01 Trust test=-8.57D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-9.32331488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.339553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530211 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418047 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509628 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218426 5.359169 11.999964 39 1 0 0.597932 6.196832 14.217699 40 1 0 0.621767 10.233153 12.713741 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639816 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877378 8.813490 7.142577 7.049884 39 H 6.740796 12.875145 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912578 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865625 13.692064 19 C 5.901169 4.252332 4.626223 6.160208 12.928498 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710414 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147772 35 H 6.750825 5.610063 6.065011 7.792651 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249678 10.561456 4.855650 3.492996 41 H 10.215215 8.837830 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046378 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580809 7.345771 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403244 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397070 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625472 12.648671 11.896897 11.066907 32 H 5.022104 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377091 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375516 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643835 33 H 9.498670 10.850606 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626501 9.803561 8.458166 35 H 11.200795 12.229409 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108702 38 H 4.578057 12.489781 9.224914 8.874707 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911347 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464830 10.376252 8.880149 43 H 3.312648 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991054070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3402 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000043 -0.000000072 2 9 -0.000001354 0.000000842 0.000000604 3 9 0.000000112 -0.000000167 -0.000000138 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000766 7 7 -0.000000982 -0.000000509 -0.000000725 8 7 -0.000000798 -0.000000620 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000005 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000709 12 6 -0.000001510 -0.000000534 -0.000000718 13 6 -0.000000613 -0.000000466 -0.000000489 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000169 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000322 0.000000352 20 6 -0.000000237 0.000000268 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000171 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000020 -0.000000013 24 6 0.000000438 -0.000000006 0.000000230 25 6 0.000000962 0.000000091 0.000000188 26 6 0.000001006 0.000000071 0.000000173 27 6 0.000001414 0.000000160 0.000000350 28 6 0.000001813 0.000000124 0.000000362 29 6 0.000001742 0.000000138 0.000000437 30 6 0.000001343 0.000000041 0.000000282 31 6 0.000002240 0.000000189 0.000000552 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000002 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000336 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000282 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 5.91D-12 DEPred=-9.34D-12 R=-6.33D-01 Trust test=-6.33D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.35542220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43962 0.56038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.029723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611297 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141239 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312475 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681817 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989121634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3133 2978. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2014 725. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000073 4 8 -0.000000871 -0.000000063 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001656 -0.000000534 -0.000000831 7 7 -0.000000934 -0.000000551 -0.000000626 8 7 -0.000000939 -0.000000483 -0.000000639 9 7 0.000000486 0.000000011 0.000000057 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001379 -0.000000516 -0.000000714 13 6 -0.000000506 -0.000000486 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000557 0.000000124 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000281 0.000000387 0.000000303 20 6 -0.000000245 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000077 -0.000000007 0.000000006 24 6 0.000000504 0.000000021 0.000000090 25 6 0.000000946 0.000000071 0.000000211 26 6 0.000000976 0.000000060 0.000000238 27 6 0.000001399 0.000000130 0.000000326 28 6 0.000001800 0.000000135 0.000000432 29 6 0.000001774 0.000000126 0.000000420 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 4.55D-12 DEPred=-1.03D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.45007749D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.298096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429108 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434562 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101228 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163274 6.319334 3.177523 35 1 0 -0.289961 10.011556 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218434 5.359169 11.999965 39 1 0 0.597940 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753112 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940253 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154476 10.974212 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141263 7.339045 8.390508 39 H 13.615670 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716794 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385328 31 C 11.806775 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019546 10.118959 10.601366 10.097337 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234582 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244816 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557069 8.540279 7.252808 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224910 8.874708 11.476800 39 H 2.673830 14.627326 11.564037 11.055321 13.194971 40 H 2.675628 13.320190 11.360368 10.322336 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648428 9.759202 9.028142 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990682983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2857 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000936 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000695 8 7 -0.000000868 -0.000000579 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000482 -0.000000725 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000104 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000125 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000415 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000542 32 1 -0.000001485 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000517 -0.000000741 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000541 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.50D-11 DEPred=-2.30D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.47622378D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 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1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-5.584506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145821 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969437 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253092 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244562 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320733 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709907 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701852 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147783 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381468 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451686 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173338 11.427588 10.790029 9.824486 28 C 10.446540 11.313110 11.397083 10.665148 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625488 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179680 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962735 10.244840 10.626512 9.803557 8.458160 35 H 11.200831 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489751 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320213 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007737 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376223 8.880181 43 H 3.312644 6.016611 7.648371 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988071912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3173 3051. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000073 -0.000000056 4 8 -0.000000894 -0.000000008 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001042 -0.000000441 -0.000000612 9 7 0.000000460 0.000000015 0.000000140 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000533 -0.000000747 13 6 -0.000000446 -0.000000488 -0.000000587 14 6 -0.000000511 -0.000000216 -0.000000195 15 6 -0.000000606 0.000000226 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000971 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000014 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000041 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000063 0.000000297 28 6 0.000001798 0.000000154 0.000000448 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000316 31 6 0.000002238 0.000000183 0.000000511 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000542 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000661 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000020 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -8.64D-12 DEPred=-5.58D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.55761147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.392946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429106 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139601 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401927 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087251 6.426581 12.139267 27 6 0 0.738333 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880672 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218428 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217700 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244683 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725147 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065011 7.792650 14.367188 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805125 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032684 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311124 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353513 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312493 8.234585 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597486 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224913 8.874707 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990962423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2897 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1953. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000077 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000121 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000603 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000821 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000496 14 6 -0.000000490 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000123 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000001 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000371 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.05D-11 DEPred=-6.39D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.87979216D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42730 0.57270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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-0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00004 0.00000 0.00004 -3.08473 D80 0.05715 0.00000 0.00003 0.00000 0.00003 0.05718 D81 0.06734 0.00000 0.00004 0.00000 0.00004 0.06738 D82 -3.07393 0.00000 0.00004 0.00000 0.00004 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.585763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751770 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598008 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233946 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109318 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337660 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141242 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353532 9.760300 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244830 10.626507 9.803559 8.458162 35 H 11.200816 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444742 9.557067 8.540288 7.252817 43 H 7.687948 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564017 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464807 10.376235 8.880168 43 H 3.312646 6.016615 7.648396 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989337187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000543 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000521 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000069 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 185 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.32D-11 DEPred=-7.59D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.29594011D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.306920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429110 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022049 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852149 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215218 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854162 9.104437 8.441190 7.427830 26 C 8.978142 10.008982 10.353515 9.760289 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637184 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601369 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498665 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444752 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168931 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990513049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2686 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 941 574. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000092 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000495 -0.000000728 12 6 -0.000001420 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000124 0.000000100 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000226 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000041 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.55D-12 DEPred=-1.31D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.94311007D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.815141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429133 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191465 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253091 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087312 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208380 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813278 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289941 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598050 6.196835 14.217725 40 1 0 0.621663 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529120 4.883184 4.602831 5.194131 12 C 5.538194 5.655100 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022083 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620210 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877433 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320732 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595904 2.433340 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923918 17 C 5.218659 4.490831 4.566164 6.621070 13.709904 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441837 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485801 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060241 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299510 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143147 8.436066 8.970731 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760305 8.737641 27 C 10.205363 11.173334 11.427584 10.790026 9.824485 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625486 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391907 11.797293 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522084 8.312466 8.234558 7.375498 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498641 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244837 10.626510 9.803558 8.458160 35 H 11.200827 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203734 6.999237 10.108706 38 H 4.578058 12.489754 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938423 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057379 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988366249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2938 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000000036 -0.000000103 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000141 -0.000000080 -0.000000063 4 8 -0.000000890 -0.000000017 -0.000000165 5 1 -0.000000925 0.000000164 0.000000037 6 7 -0.000001718 -0.000000526 -0.000000810 7 7 -0.000000896 -0.000000525 -0.000000610 8 7 -0.000001024 -0.000000455 -0.000000617 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000607 11 6 -0.000001360 -0.000000611 -0.000000763 12 6 -0.000001287 -0.000000534 -0.000000746 13 6 -0.000000459 -0.000000486 -0.000000579 14 6 -0.000000509 -0.000000199 -0.000000194 15 6 -0.000000597 0.000000213 -0.000000011 16 6 -0.000000945 0.000000353 0.000000253 17 6 -0.000000975 0.000000600 0.000000459 18 6 -0.000000681 0.000000627 0.000000491 19 6 -0.000000265 0.000000404 0.000000300 20 6 -0.000000221 0.000000067 0.000000105 21 6 -0.000000045 -0.000000041 -0.000000025 22 6 0.000000048 -0.000000079 -0.000000072 23 6 0.000000056 -0.000000001 0.000000037 24 6 0.000000540 0.000000042 0.000000015 25 6 0.000000942 0.000000045 0.000000219 26 6 0.000000973 0.000000072 0.000000243 27 6 0.000001408 0.000000069 0.000000301 28 6 0.000001799 0.000000152 0.000000442 29 6 0.000001787 0.000000138 0.000000378 30 6 0.000001347 0.000000129 0.000000314 31 6 0.000002237 0.000000184 0.000000516 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000540 -0.000000752 34 1 -0.000001216 0.000000404 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000170 0.000000480 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.59D-11 DEPred=-3.82D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.25092982D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.959880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344629 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205479 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597948 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540529 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519948 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687966 8.939171 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489777 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990645037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1272 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000041 -0.000000081 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000124 4 8 -0.000000853 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001604 -0.000000595 -0.000000770 7 7 -0.000000964 -0.000000507 -0.000000704 8 7 -0.000000845 -0.000000588 -0.000000673 9 7 0.000000501 -0.000000009 0.000000027 10 7 0.000002593 0.000000218 0.000000608 11 6 -0.000001389 -0.000000474 -0.000000718 12 6 -0.000001462 -0.000000539 -0.000000726 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000035 -0.000000186 15 6 -0.000000512 0.000000086 0.000000128 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000336 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000113 -0.000000141 22 6 0.000000052 0.000000014 0.000000020 23 6 0.000000088 0.000000017 -0.000000000 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000187 27 6 0.000001413 0.000000142 0.000000340 28 6 0.000001808 0.000000134 0.000000382 29 6 0.000001751 0.000000137 0.000000427 30 6 0.000001342 0.000000061 0.000000291 31 6 0.000002242 0.000000184 0.000000535 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000037 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.18D-12 DEPred=-3.96D-12 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.37102494D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.424408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429143 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145818 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087334 6.426585 12.139285 27 6 0 0.738422 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289932 10.011590 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218579 5.359180 11.999994 39 1 0 0.598090 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624138 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222662 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542922 10.547901 10.561477 10.485234 32 H 8.292504 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901189 4.252344 4.626232 6.160212 12.928514 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710397 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899030 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611285 11.554968 5.821336 3.491206 40 H 12.672854 11.249710 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484776 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451398 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381705 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032714 9.047179 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801059 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860059 8.854177 9.104452 8.441200 7.427836 26 C 8.978170 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824489 28 C 10.446543 11.313114 11.397087 10.665151 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119016 10.601419 10.097370 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361001 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878789 4.603143 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146167 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874754 11.476864 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648358 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987574684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1978 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000109 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000001 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001742 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000607 9 7 0.000000455 0.000000016 0.000000156 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000639 -0.000000772 12 6 -0.000001254 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000234 -0.000000194 15 6 -0.000000614 0.000000242 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000414 0.000000294 20 6 -0.000000218 0.000000037 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000100 -0.000000093 23 6 0.000000050 -0.000000002 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000224 26 6 0.000000968 0.000000072 0.000000251 27 6 0.000001407 0.000000048 0.000000291 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000143 0.000000365 30 6 0.000001348 0.000000141 0.000000318 31 6 0.000002234 0.000000186 0.000000519 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002084 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.59D-11 DEPred=-7.42D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.32558290D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.349414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530211 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418047 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509628 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218426 5.359169 11.999964 39 1 0 0.597932 6.196832 14.217700 40 1 0 0.621767 10.233153 12.713741 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639816 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877378 8.813490 7.142577 7.049884 39 H 6.740796 12.875145 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912578 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865625 13.692064 19 C 5.901169 4.252332 4.626223 6.160208 12.928498 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710414 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147772 35 H 6.750825 5.610063 6.065011 7.792651 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249678 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046378 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580810 7.345771 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403244 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397070 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625472 12.648671 11.896897 11.066907 32 H 5.022104 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377091 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375516 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643835 33 H 9.498670 10.850606 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626501 9.803561 8.458166 35 H 11.200795 12.229409 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108702 38 H 4.578057 12.489781 9.224914 8.874707 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911347 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464830 10.376252 8.880149 43 H 3.312648 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991054012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1744 549. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000043 -0.000000072 2 9 -0.000001354 0.000000842 0.000000604 3 9 0.000000112 -0.000000167 -0.000000138 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000766 7 7 -0.000000982 -0.000000509 -0.000000725 8 7 -0.000000798 -0.000000620 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000005 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000709 12 6 -0.000001510 -0.000000534 -0.000000718 13 6 -0.000000613 -0.000000466 -0.000000489 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000169 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000322 0.000000353 20 6 -0.000000237 0.000000268 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000171 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000020 -0.000000013 24 6 0.000000438 -0.000000006 0.000000230 25 6 0.000000962 0.000000091 0.000000188 26 6 0.000001006 0.000000071 0.000000173 27 6 0.000001414 0.000000159 0.000000350 28 6 0.000001813 0.000000124 0.000000361 29 6 0.000001742 0.000000138 0.000000437 30 6 0.000001343 0.000000041 0.000000282 31 6 0.000002240 0.000000189 0.000000552 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000002 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000336 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000282 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.73D-11 DEPred=-9.35D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.35628054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43973 0.56027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.030191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598021 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244602 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611296 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141238 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312474 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989120546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 1376. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3078 2930. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000073 4 8 -0.000000871 -0.000000063 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001656 -0.000000534 -0.000000831 7 7 -0.000000934 -0.000000551 -0.000000627 8 7 -0.000000939 -0.000000483 -0.000000639 9 7 0.000000486 0.000000011 0.000000057 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001379 -0.000000516 -0.000000714 13 6 -0.000000506 -0.000000486 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000557 0.000000124 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000281 0.000000387 0.000000303 20 6 -0.000000245 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000077 -0.000000007 0.000000006 24 6 0.000000504 0.000000021 0.000000091 25 6 0.000000946 0.000000071 0.000000211 26 6 0.000000976 0.000000060 0.000000238 27 6 0.000001399 0.000000130 0.000000326 28 6 0.000001800 0.000000135 0.000000432 29 6 0.000001774 0.000000126 0.000000420 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 191 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -4.55D-13 DEPred=-1.03D-11 R= 4.41D-02 Trust test= 4.41D-02 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.45265723D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.303001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429108 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434562 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101228 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163274 6.319334 3.177523 35 1 0 -0.289961 10.011556 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218434 5.359169 11.999965 39 1 0 0.597940 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753112 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940253 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154476 10.974212 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141263 7.339045 8.390508 39 H 13.615670 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716794 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385328 31 C 11.806775 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019546 10.118959 10.601366 10.097337 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234582 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244816 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557069 8.540279 7.252808 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224910 8.874708 11.476800 39 H 2.673830 14.627326 11.564037 11.055321 13.194971 40 H 2.675628 13.320190 11.360368 10.322336 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648428 9.759202 9.028142 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990683463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2702 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3203 1147. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000936 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000695 8 7 -0.000000868 -0.000000579 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000482 -0.000000725 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000104 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000125 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000415 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000542 32 1 -0.000001485 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000517 -0.000000741 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000541 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.87D-11 DEPred=-2.30D-12 R= 1.68D+01 Trust test= 1.68D+01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.48106189D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-5.589013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145821 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969437 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253092 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244562 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709907 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701852 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147783 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381467 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451686 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173338 11.427588 10.790029 9.824486 28 C 10.446540 11.313111 11.397083 10.665148 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625488 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179680 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962735 10.244840 10.626512 9.803557 8.458160 35 H 11.200831 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489751 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320213 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007737 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376223 8.880181 43 H 3.312644 6.016611 7.648371 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988071220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1236 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2877 1740. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000073 -0.000000056 4 8 -0.000000894 -0.000000008 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001042 -0.000000441 -0.000000612 9 7 0.000000460 0.000000015 0.000000140 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000533 -0.000000747 13 6 -0.000000446 -0.000000488 -0.000000587 14 6 -0.000000511 -0.000000216 -0.000000195 15 6 -0.000000606 0.000000226 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000972 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000014 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000041 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000063 0.000000297 28 6 0.000001798 0.000000154 0.000000448 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000316 31 6 0.000002238 0.000000183 0.000000511 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000542 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000661 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000020 Search for a local minimum. Step number 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.32D-11 DEPred=-5.59D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.56440521D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.401387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429106 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139601 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401927 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087251 6.426581 12.139267 27 6 0 0.738333 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880672 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218428 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217700 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244683 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725147 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065011 7.792650 14.367188 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805125 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032684 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311124 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353513 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312493 8.234585 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272044 6.597486 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224913 8.874707 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990963636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2900 286. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000077 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000121 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000603 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000820 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000496 14 6 -0.000000490 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000124 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000001 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000370 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 3.23D-11 DEPred=-6.40D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.89087377D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42734 0.57266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00004 0.00000 0.00004 -3.08473 D80 0.05715 0.00000 0.00003 0.00000 0.00003 0.05718 D81 0.06734 0.00000 0.00004 0.00000 0.00004 0.06738 D82 -3.07393 0.00000 0.00004 0.00000 0.00004 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.594136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751770 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598008 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233946 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109318 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337660 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141242 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353532 9.760300 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244830 10.626507 9.803559 8.458162 35 H 11.200816 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444742 9.557067 8.540288 7.252817 43 H 7.687948 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564017 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464807 10.376235 8.880168 43 H 3.312646 6.016615 7.648396 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989337335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1198 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000543 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000521 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000069 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 195 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.05D-11 DEPred=-7.59D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.30637441D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.308814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429110 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022049 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852149 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215218 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427830 26 C 8.978142 10.008982 10.353515 9.760289 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637184 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601369 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444752 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990513970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000092 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000495 -0.000000728 12 6 -0.000001421 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000124 0.000000101 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000226 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000041 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -6.37D-12 DEPred=-1.31D-12 R= 4.86D+00 Trust test= 4.86D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.94640474D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.819302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429133 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191465 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253091 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087312 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208380 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813278 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289941 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598050 6.196835 14.217725 40 1 0 0.621663 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529120 4.883184 4.602831 5.194131 12 C 5.538194 5.655100 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022083 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620210 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877433 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320732 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595904 2.433340 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923918 17 C 5.218659 4.490831 4.566164 6.621070 13.709904 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441837 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485801 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060241 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299510 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143147 8.436066 8.970731 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760305 8.737641 27 C 10.205363 11.173334 11.427584 10.790026 9.824485 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625486 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391907 11.797293 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522084 8.312466 8.234558 7.375498 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498641 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244837 10.626510 9.803558 8.458160 35 H 11.200827 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203734 6.999237 10.108706 38 H 4.578058 12.489754 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938423 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057379 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988365989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1950. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000000036 -0.000000103 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000141 -0.000000080 -0.000000063 4 8 -0.000000890 -0.000000017 -0.000000165 5 1 -0.000000925 0.000000164 0.000000037 6 7 -0.000001718 -0.000000526 -0.000000810 7 7 -0.000000896 -0.000000525 -0.000000610 8 7 -0.000001024 -0.000000455 -0.000000617 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000607 11 6 -0.000001360 -0.000000611 -0.000000763 12 6 -0.000001287 -0.000000534 -0.000000746 13 6 -0.000000458 -0.000000486 -0.000000579 14 6 -0.000000509 -0.000000199 -0.000000194 15 6 -0.000000597 0.000000213 -0.000000011 16 6 -0.000000945 0.000000353 0.000000253 17 6 -0.000000975 0.000000600 0.000000459 18 6 -0.000000681 0.000000627 0.000000491 19 6 -0.000000265 0.000000404 0.000000300 20 6 -0.000000221 0.000000067 0.000000105 21 6 -0.000000045 -0.000000041 -0.000000025 22 6 0.000000048 -0.000000079 -0.000000072 23 6 0.000000056 -0.000000001 0.000000037 24 6 0.000000540 0.000000042 0.000000015 25 6 0.000000942 0.000000045 0.000000219 26 6 0.000000973 0.000000072 0.000000243 27 6 0.000001408 0.000000069 0.000000301 28 6 0.000001799 0.000000152 0.000000442 29 6 0.000001787 0.000000138 0.000000378 30 6 0.000001347 0.000000129 0.000000314 31 6 0.000002237 0.000000184 0.000000516 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000540 -0.000000752 34 1 -0.000001216 0.000000404 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000170 0.000000480 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -9.09D-13 DEPred=-3.82D-12 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.25563059D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.964564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205479 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597948 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668700 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519948 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687966 8.939171 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489777 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990646116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2861. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3420. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000041 -0.000000080 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000125 4 8 -0.000000853 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001604 -0.000000595 -0.000000770 7 7 -0.000000964 -0.000000507 -0.000000704 8 7 -0.000000845 -0.000000588 -0.000000673 9 7 0.000000501 -0.000000009 0.000000027 10 7 0.000002593 0.000000218 0.000000608 11 6 -0.000001389 -0.000000474 -0.000000718 12 6 -0.000001462 -0.000000539 -0.000000726 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000035 -0.000000186 15 6 -0.000000512 0.000000086 0.000000128 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000336 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000113 -0.000000141 22 6 0.000000052 0.000000014 0.000000020 23 6 0.000000088 0.000000017 -0.000000000 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000187 27 6 0.000001413 0.000000142 0.000000340 28 6 0.000001808 0.000000134 0.000000382 29 6 0.000001751 0.000000137 0.000000427 30 6 0.000001342 0.000000061 0.000000291 31 6 0.000002242 0.000000184 0.000000535 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000037 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.68D-11 DEPred=-3.96D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.37842173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.433085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429143 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145818 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087334 6.426585 12.139285 27 6 0 0.738422 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289932 10.011590 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218579 5.359180 11.999994 39 1 0 0.598090 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624138 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222662 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542922 10.547901 10.561477 10.485234 32 H 8.292504 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901189 4.252344 4.626232 6.160212 12.928514 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710397 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899030 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611285 11.554968 5.821336 3.491206 40 H 12.672854 11.249710 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484776 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451399 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381705 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032714 9.047179 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801059 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860059 8.854177 9.104452 8.441200 7.427836 26 C 8.978170 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824489 28 C 10.446543 11.313114 11.397087 10.665151 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119016 10.601419 10.097370 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361001 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878789 4.603143 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146167 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874754 11.476864 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648358 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987573895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2043 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3229. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000109 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000001 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001742 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000607 9 7 0.000000455 0.000000016 0.000000156 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000640 -0.000000772 12 6 -0.000001253 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000234 -0.000000195 15 6 -0.000000614 0.000000242 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000414 0.000000294 20 6 -0.000000218 0.000000037 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000100 -0.000000093 23 6 0.000000050 -0.000000002 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000224 26 6 0.000000968 0.000000072 0.000000251 27 6 0.000001407 0.000000048 0.000000291 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000143 0.000000365 30 6 0.000001348 0.000000141 0.000000318 31 6 0.000002234 0.000000186 0.000000519 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002084 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -4.55D-12 DEPred=-7.43D-12 R= 6.12D-01 Trust test= 6.12D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.33658584D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.360661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530211 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418047 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509628 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218426 5.359169 11.999964 39 1 0 0.597932 6.196832 14.217699 40 1 0 0.621767 10.233153 12.713741 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639816 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877378 8.813490 7.142577 7.049884 39 H 6.740796 12.875145 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912578 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865625 13.692064 19 C 5.901169 4.252332 4.626223 6.160208 12.928498 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710414 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147772 35 H 6.750825 5.610063 6.065011 7.792651 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249678 10.561456 4.855650 3.492996 41 H 10.215215 8.837830 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046378 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580809 7.345771 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403244 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397070 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625472 12.648671 11.896897 11.066907 32 H 5.022104 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377091 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375516 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973698 11.643835 33 H 9.498670 10.850606 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626501 9.803561 8.458166 35 H 11.200795 12.229409 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108702 38 H 4.578057 12.489781 9.224914 8.874707 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911347 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464830 10.376252 8.880149 43 H 3.312648 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991055394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2171 1840. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000043 -0.000000071 2 9 -0.000001354 0.000000842 0.000000604 3 9 0.000000112 -0.000000167 -0.000000138 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000766 7 7 -0.000000982 -0.000000509 -0.000000725 8 7 -0.000000797 -0.000000620 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000005 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000709 12 6 -0.000001510 -0.000000534 -0.000000718 13 6 -0.000000613 -0.000000466 -0.000000489 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000169 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000322 0.000000353 20 6 -0.000000237 0.000000268 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000171 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000020 -0.000000013 24 6 0.000000438 -0.000000006 0.000000230 25 6 0.000000962 0.000000091 0.000000188 26 6 0.000001006 0.000000071 0.000000173 27 6 0.000001414 0.000000160 0.000000350 28 6 0.000001813 0.000000124 0.000000361 29 6 0.000001742 0.000000138 0.000000437 30 6 0.000001343 0.000000041 0.000000282 31 6 0.000002240 0.000000189 0.000000552 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000002 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000336 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000282 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 6.82D-12 DEPred=-9.36D-12 R=-7.29D-01 Trust test=-7.29D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.35793828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43973 0.56027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.031450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598021 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611296 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141238 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312474 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989120706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000073 4 8 -0.000000871 -0.000000063 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001656 -0.000000534 -0.000000831 7 7 -0.000000934 -0.000000551 -0.000000627 8 7 -0.000000939 -0.000000483 -0.000000639 9 7 0.000000486 0.000000011 0.000000057 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001379 -0.000000516 -0.000000714 13 6 -0.000000506 -0.000000486 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000557 0.000000124 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000281 0.000000387 0.000000303 20 6 -0.000000245 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000077 -0.000000007 0.000000006 24 6 0.000000504 0.000000021 0.000000090 25 6 0.000000946 0.000000071 0.000000211 26 6 0.000000976 0.000000060 0.000000238 27 6 0.000001399 0.000000130 0.000000326 28 6 0.000001800 0.000000135 0.000000432 29 6 0.000001774 0.000000126 0.000000420 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.05D-11 DEPred=-1.03D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.45433646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.305683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429108 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434562 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101229 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163274 6.319334 3.177523 35 1 0 -0.289961 10.011556 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218434 5.359169 11.999965 39 1 0 0.597939 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753112 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940253 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154476 10.974212 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141263 7.339045 8.390508 39 H 13.615670 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716794 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385328 31 C 11.806775 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019546 10.118959 10.601366 10.097337 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234582 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652899 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244816 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557069 8.540279 7.252808 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224910 8.874708 11.476800 39 H 2.673830 14.627326 11.564037 11.055321 13.194971 40 H 2.675628 13.320190 11.360368 10.322336 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648428 9.759202 9.028142 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990684524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3234. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2363 1504. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000936 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000695 8 7 -0.000000868 -0.000000579 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000481 -0.000000725 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000104 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000125 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000415 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000542 32 1 -0.000001485 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000517 -0.000000741 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000541 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 202 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.91D-11 DEPred=-2.31D-12 R= 8.28D+00 Trust test= 8.28D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.48634684D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-5.595689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145821 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969437 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253092 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244562 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709907 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701852 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147783 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381467 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451686 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173338 11.427588 10.790029 9.824486 28 C 10.446540 11.313111 11.397083 10.665148 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625488 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179680 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962735 10.244840 10.626512 9.803557 8.458160 35 H 11.200831 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489751 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320213 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007737 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376223 8.880181 43 H 3.312644 6.016611 7.648371 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988070742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3272 1812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000073 -0.000000056 4 8 -0.000000894 -0.000000008 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001043 -0.000000440 -0.000000612 9 7 0.000000460 0.000000015 0.000000140 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000533 -0.000000747 13 6 -0.000000446 -0.000000488 -0.000000587 14 6 -0.000000511 -0.000000216 -0.000000195 15 6 -0.000000606 0.000000226 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000971 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000013 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000041 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000063 0.000000297 28 6 0.000001798 0.000000154 0.000000448 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000316 31 6 0.000002238 0.000000183 0.000000511 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000542 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000661 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000020 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.59D-11 DEPred=-5.60D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.57204222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.408772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429106 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139601 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087251 6.426581 12.139267 27 6 0 0.738333 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880672 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218428 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217700 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244683 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725146 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065011 7.792650 14.367188 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805125 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032684 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311124 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353513 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312494 8.234586 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272044 6.597486 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224913 8.874707 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990964811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3082 2932. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000077 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000121 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000603 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000820 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000496 14 6 -0.000000490 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000124 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000001 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000370 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 204 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 4.77D-11 DEPred=-6.41D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.90242043D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42734 0.57266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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-0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00004 0.00000 0.00004 -3.08473 D80 0.05715 0.00000 0.00003 0.00000 0.00003 0.05718 D81 0.06734 0.00000 0.00004 0.00000 0.00004 0.06738 D82 -3.07393 0.00000 0.00004 0.00000 0.00004 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.603048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751770 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598008 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233946 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109318 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141242 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353532 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244830 10.626507 9.803559 8.458162 35 H 11.200816 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444742 9.557067 8.540288 7.252817 43 H 7.687948 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564017 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464807 10.376235 8.880168 43 H 3.312646 6.016615 7.648396 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989337563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1098 487. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000543 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000521 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000070 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -4.05D-11 DEPred=-7.60D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.31578016D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.310279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429110 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752912 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022049 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215218 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427830 26 C 8.978142 10.008982 10.353515 9.760289 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637184 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601369 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990514867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2451 2229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000092 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000494 -0.000000728 12 6 -0.000001421 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000124 0.000000101 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000226 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000041 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.36D-11 DEPred=-1.31D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.94977611D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.823700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429133 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191465 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253091 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087312 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208380 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813278 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289941 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598050 6.196835 14.217725 40 1 0 0.621663 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529120 4.883184 4.602831 5.194131 12 C 5.538194 5.655100 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022083 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620210 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877433 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320732 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595904 2.433340 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923918 17 C 5.218659 4.490831 4.566164 6.621070 13.709904 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441837 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485801 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060241 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299510 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143147 8.436066 8.970731 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760305 8.737641 27 C 10.205363 11.173334 11.427584 10.790026 9.824485 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625486 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391907 11.797293 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522084 8.312466 8.234558 7.375498 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498641 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244837 10.626510 9.803558 8.458160 35 H 11.200827 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203734 6.999237 10.108706 38 H 4.578058 12.489754 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938423 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057380 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988365625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2031 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2715. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000000036 -0.000000103 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000141 -0.000000080 -0.000000063 4 8 -0.000000890 -0.000000017 -0.000000165 5 1 -0.000000925 0.000000164 0.000000037 6 7 -0.000001718 -0.000000526 -0.000000810 7 7 -0.000000896 -0.000000525 -0.000000610 8 7 -0.000001024 -0.000000455 -0.000000617 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000607 11 6 -0.000001360 -0.000000611 -0.000000763 12 6 -0.000001287 -0.000000534 -0.000000746 13 6 -0.000000458 -0.000000486 -0.000000579 14 6 -0.000000509 -0.000000200 -0.000000194 15 6 -0.000000597 0.000000213 -0.000000011 16 6 -0.000000945 0.000000353 0.000000253 17 6 -0.000000975 0.000000600 0.000000459 18 6 -0.000000681 0.000000627 0.000000491 19 6 -0.000000265 0.000000404 0.000000300 20 6 -0.000000221 0.000000067 0.000000105 21 6 -0.000000045 -0.000000041 -0.000000025 22 6 0.000000048 -0.000000079 -0.000000072 23 6 0.000000056 -0.000000001 0.000000037 24 6 0.000000540 0.000000042 0.000000015 25 6 0.000000942 0.000000045 0.000000219 26 6 0.000000973 0.000000072 0.000000243 27 6 0.000001408 0.000000069 0.000000301 28 6 0.000001799 0.000000152 0.000000442 29 6 0.000001787 0.000000138 0.000000378 30 6 0.000001347 0.000000129 0.000000314 31 6 0.000002237 0.000000184 0.000000516 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000540 -0.000000752 34 1 -0.000001216 0.000000404 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000170 0.000000480 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.00D-11 DEPred=-3.82D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.26051986D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.969095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205479 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597948 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687966 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489778 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990647055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 896 533. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000041 -0.000000080 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000125 4 8 -0.000000853 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001604 -0.000000595 -0.000000770 7 7 -0.000000964 -0.000000507 -0.000000704 8 7 -0.000000845 -0.000000588 -0.000000673 9 7 0.000000501 -0.000000009 0.000000027 10 7 0.000002593 0.000000218 0.000000608 11 6 -0.000001389 -0.000000474 -0.000000718 12 6 -0.000001462 -0.000000539 -0.000000726 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000035 -0.000000186 15 6 -0.000000512 0.000000086 0.000000128 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000336 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000113 -0.000000141 22 6 0.000000052 0.000000014 0.000000020 23 6 0.000000088 0.000000017 -0.000000000 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000187 27 6 0.000001413 0.000000142 0.000000340 28 6 0.000001808 0.000000134 0.000000382 29 6 0.000001751 0.000000137 0.000000427 30 6 0.000001342 0.000000061 0.000000291 31 6 0.000002242 0.000000184 0.000000535 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000037 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.09D-11 DEPred=-3.97D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.38580834D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.441696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429143 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145818 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087334 6.426585 12.139285 27 6 0 0.738422 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289932 10.011590 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218580 5.359180 11.999994 39 1 0 0.598090 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624138 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222662 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542922 10.547901 10.561477 10.485234 32 H 8.292504 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901189 4.252344 4.626232 6.160212 12.928514 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710397 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899030 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611285 11.554968 5.821336 3.491206 40 H 12.672854 11.249710 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484776 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451399 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381705 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032714 9.047179 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801059 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860059 8.854177 9.104452 8.441200 7.427836 26 C 8.978170 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824489 28 C 10.446543 11.313114 11.397087 10.665151 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119016 10.601419 10.097370 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361001 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878789 4.603143 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146167 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874754 11.476864 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648358 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987573098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000109 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000001 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001742 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000607 9 7 0.000000455 0.000000016 0.000000156 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000640 -0.000000772 12 6 -0.000001253 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000234 -0.000000195 15 6 -0.000000614 0.000000242 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000414 0.000000294 20 6 -0.000000218 0.000000037 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000100 -0.000000093 23 6 0.000000050 -0.000000002 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000224 26 6 0.000000968 0.000000072 0.000000251 27 6 0.000001407 0.000000048 0.000000291 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000143 0.000000365 30 6 0.000001348 0.000000141 0.000000318 31 6 0.000002234 0.000000186 0.000000519 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002084 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.50D-11 DEPred=-7.44D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.34740882D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.371452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530211 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418047 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509627 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218426 5.359169 11.999964 39 1 0 0.597932 6.196832 14.217699 40 1 0 0.621767 10.233153 12.713741 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639816 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877378 8.813490 7.142577 7.049884 39 H 6.740796 12.875145 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912578 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865625 13.692064 19 C 5.901169 4.252332 4.626223 6.160208 12.928498 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147772 35 H 6.750825 5.610063 6.065011 7.792650 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249678 10.561456 4.855650 3.492996 41 H 10.215215 8.837830 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152517 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046378 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580809 7.345771 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403244 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397070 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625472 12.648671 11.896897 11.066907 32 H 5.022104 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377091 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375516 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973698 11.643835 33 H 9.498670 10.850606 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626501 9.803561 8.458166 35 H 11.200795 12.229408 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108702 38 H 4.578057 12.489781 9.224914 8.874707 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911347 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464830 10.376252 8.880149 43 H 3.312648 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991056562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2168 413. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2591 1220. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000043 -0.000000071 2 9 -0.000001354 0.000000842 0.000000604 3 9 0.000000112 -0.000000167 -0.000000138 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000766 7 7 -0.000000982 -0.000000509 -0.000000725 8 7 -0.000000797 -0.000000620 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000005 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000709 12 6 -0.000001510 -0.000000534 -0.000000718 13 6 -0.000000613 -0.000000466 -0.000000489 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000169 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000322 0.000000353 20 6 -0.000000237 0.000000268 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000171 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000020 -0.000000013 24 6 0.000000438 -0.000000006 0.000000230 25 6 0.000000962 0.000000091 0.000000188 26 6 0.000001006 0.000000071 0.000000173 27 6 0.000001414 0.000000160 0.000000350 28 6 0.000001813 0.000000124 0.000000361 29 6 0.000001742 0.000000138 0.000000437 30 6 0.000001343 0.000000041 0.000000282 31 6 0.000002240 0.000000189 0.000000552 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000002 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000336 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000282 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.50D-11 DEPred=-9.37D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.35950234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43973 0.56027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.032640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611296 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141238 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312474 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989120773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1996 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2524 1381. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000073 4 8 -0.000000871 -0.000000063 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001656 -0.000000534 -0.000000831 7 7 -0.000000934 -0.000000551 -0.000000626 8 7 -0.000000939 -0.000000483 -0.000000639 9 7 0.000000486 0.000000011 0.000000057 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001379 -0.000000516 -0.000000714 13 6 -0.000000506 -0.000000486 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000557 0.000000124 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000281 0.000000387 0.000000303 20 6 -0.000000245 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000077 -0.000000007 0.000000006 24 6 0.000000504 0.000000021 0.000000090 25 6 0.000000946 0.000000071 0.000000211 26 6 0.000000976 0.000000060 0.000000238 27 6 0.000001399 0.000000130 0.000000326 28 6 0.000001800 0.000000135 0.000000432 29 6 0.000001774 0.000000126 0.000000420 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.82D-12 DEPred=-1.03D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.45597330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.308299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429108 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434562 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101229 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163274 6.319334 3.177523 35 1 0 -0.289961 10.011556 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218434 5.359169 11.999965 39 1 0 0.597939 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753112 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746397 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940253 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154476 10.974212 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059821 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141263 7.339045 8.390508 39 H 13.615670 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716794 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385328 31 C 11.806775 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019546 10.118959 10.601366 10.097337 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234582 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652899 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244816 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557069 8.540279 7.252808 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224910 8.874708 11.476800 39 H 2.673830 14.627326 11.564037 11.055321 13.194971 40 H 2.675628 13.320190 11.360368 10.322336 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648428 9.759202 9.028141 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990685474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3214 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000936 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000695 8 7 -0.000000867 -0.000000579 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000481 -0.000000725 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000105 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000125 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000415 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000542 32 1 -0.000001485 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000517 -0.000000741 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000540 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.41D-11 DEPred=-2.31D-12 R= 6.11D+00 Trust test= 6.11D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.49153621D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-5.602194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145820 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969437 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253092 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244562 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709907 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701852 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147784 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381467 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451686 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173338 11.427588 10.790029 9.824486 28 C 10.446540 11.313111 11.397083 10.665148 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625488 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179680 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962735 10.244840 10.626512 9.803557 8.458160 35 H 11.200831 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489751 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320213 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007737 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376223 8.880181 43 H 3.312644 6.016611 7.648371 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988070178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3079 2952. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2449 2025. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000073 -0.000000056 4 8 -0.000000894 -0.000000008 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001043 -0.000000440 -0.000000611 9 7 0.000000460 0.000000015 0.000000140 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000533 -0.000000747 13 6 -0.000000445 -0.000000488 -0.000000587 14 6 -0.000000511 -0.000000216 -0.000000195 15 6 -0.000000606 0.000000226 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000971 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000013 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000041 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000063 0.000000297 28 6 0.000001798 0.000000154 0.000000448 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000316 31 6 0.000002238 0.000000183 0.000000511 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000542 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000661 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000020 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.00D-11 DEPred=-5.60D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.57966373D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.416174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429106 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139602 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087251 6.426581 12.139267 27 6 0 0.738333 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880672 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218428 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217700 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244684 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725146 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065011 7.792650 14.367188 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805125 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032684 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311124 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353513 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312494 8.234586 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272044 6.597486 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224914 8.874707 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990965905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2993 857. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000077 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000121 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000603 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000820 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000495 14 6 -0.000000490 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000124 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000001 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000370 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 214 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 4.55D-13 DEPred=-6.42D-12 R=-7.09D-02 Trust test=-7.09D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.91385792D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42734 0.57266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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-0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00004 0.00000 0.00004 -3.08473 D80 0.05715 0.00000 0.00003 0.00000 0.00003 0.05718 D81 0.06734 0.00000 0.00004 0.00000 0.00004 0.06738 D82 -3.07393 0.00000 0.00004 0.00000 0.00004 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.611815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751770 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598008 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233946 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109318 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141242 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353532 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244830 10.626507 9.803559 8.458162 35 H 11.200816 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444742 9.557067 8.540288 7.252817 43 H 7.687948 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564017 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464807 10.376235 8.880168 43 H 3.312646 6.016615 7.648396 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989337724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3196 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1963. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2485 1738. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000543 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000521 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000070 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 7.28D-12 DEPred=-7.61D-12 R=-9.56D-01 Trust test=-9.56D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.32557016D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.311801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429110 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022048 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215218 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427830 26 C 8.978142 10.008982 10.353515 9.760288 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637183 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601368 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990515739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2553 1768. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000092 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000494 -0.000000728 12 6 -0.000001421 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000124 0.000000101 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000226 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000041 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -7.73D-12 DEPred=-1.31D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.95321859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.828160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429133 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191465 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253091 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087313 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208380 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813278 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289941 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598050 6.196835 14.217725 40 1 0 0.621663 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529120 4.883184 4.602831 5.194131 12 C 5.538194 5.655100 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022083 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620210 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877433 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320732 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595904 2.433340 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923918 17 C 5.218659 4.490831 4.566164 6.621070 13.709904 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441837 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485801 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060241 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299510 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143147 8.436066 8.970731 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760305 8.737641 27 C 10.205363 11.173334 11.427584 10.790026 9.824485 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625486 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391907 11.797293 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522084 8.312466 8.234558 7.375498 6.506917 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498640 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244837 10.626510 9.803558 8.458160 35 H 11.200827 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203734 6.999237 10.108706 38 H 4.578058 12.489754 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938423 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057380 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988365210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3214 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000000036 -0.000000103 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000141 -0.000000080 -0.000000063 4 8 -0.000000890 -0.000000017 -0.000000165 5 1 -0.000000925 0.000000164 0.000000037 6 7 -0.000001718 -0.000000526 -0.000000810 7 7 -0.000000896 -0.000000525 -0.000000610 8 7 -0.000001024 -0.000000455 -0.000000616 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000607 11 6 -0.000001360 -0.000000611 -0.000000763 12 6 -0.000001287 -0.000000534 -0.000000747 13 6 -0.000000458 -0.000000486 -0.000000579 14 6 -0.000000509 -0.000000200 -0.000000194 15 6 -0.000000597 0.000000213 -0.000000011 16 6 -0.000000945 0.000000353 0.000000253 17 6 -0.000000975 0.000000600 0.000000459 18 6 -0.000000681 0.000000627 0.000000491 19 6 -0.000000265 0.000000404 0.000000300 20 6 -0.000000221 0.000000067 0.000000105 21 6 -0.000000045 -0.000000041 -0.000000025 22 6 0.000000048 -0.000000080 -0.000000072 23 6 0.000000056 -0.000000001 0.000000037 24 6 0.000000540 0.000000042 0.000000015 25 6 0.000000942 0.000000045 0.000000219 26 6 0.000000973 0.000000072 0.000000243 27 6 0.000001408 0.000000069 0.000000301 28 6 0.000001799 0.000000152 0.000000442 29 6 0.000001787 0.000000138 0.000000378 30 6 0.000001347 0.000000129 0.000000314 31 6 0.000002237 0.000000184 0.000000516 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000540 -0.000000752 34 1 -0.000001216 0.000000404 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000170 0.000000480 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.32D-11 DEPred=-3.83D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.26552085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.973725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479068 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205479 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744237 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687966 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489778 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990648030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1272 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 2409. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000041 -0.000000080 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000125 4 8 -0.000000853 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001604 -0.000000595 -0.000000770 7 7 -0.000000964 -0.000000507 -0.000000704 8 7 -0.000000845 -0.000000588 -0.000000673 9 7 0.000000501 -0.000000009 0.000000027 10 7 0.000002593 0.000000218 0.000000608 11 6 -0.000001389 -0.000000474 -0.000000718 12 6 -0.000001462 -0.000000539 -0.000000726 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000035 -0.000000186 15 6 -0.000000512 0.000000086 0.000000128 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000336 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000113 -0.000000141 22 6 0.000000052 0.000000014 0.000000020 23 6 0.000000088 0.000000017 -0.000000000 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000187 27 6 0.000001413 0.000000142 0.000000340 28 6 0.000001808 0.000000134 0.000000382 29 6 0.000001751 0.000000137 0.000000427 30 6 0.000001342 0.000000061 0.000000291 31 6 0.000002242 0.000000184 0.000000535 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000037 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -7.28D-12 DEPred=-3.97D-12 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.39329522D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.450364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429143 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145818 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087334 6.426585 12.139285 27 6 0 0.738422 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289932 10.011590 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218580 5.359180 11.999994 39 1 0 0.598090 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624138 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222662 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542922 10.547901 10.561477 10.485234 32 H 8.292504 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901189 4.252344 4.626232 6.160212 12.928514 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710397 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899030 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611284 11.554968 5.821336 3.491206 40 H 12.672854 11.249710 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484776 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451399 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381705 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032714 9.047180 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801059 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860059 8.854177 9.104452 8.441200 7.427836 26 C 8.978170 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824489 28 C 10.446543 11.313114 11.397087 10.665151 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119016 10.601419 10.097370 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361001 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878789 4.603143 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146167 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874754 11.476864 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648358 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987572213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000109 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000001 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001742 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000607 9 7 0.000000455 0.000000016 0.000000156 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000640 -0.000000772 12 6 -0.000001253 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000234 -0.000000195 15 6 -0.000000614 0.000000243 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000414 0.000000294 20 6 -0.000000218 0.000000037 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000100 -0.000000093 23 6 0.000000050 -0.000000002 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000224 26 6 0.000000968 0.000000072 0.000000251 27 6 0.000001407 0.000000048 0.000000291 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000143 0.000000364 30 6 0.000001348 0.000000141 0.000000318 31 6 0.000002234 0.000000186 0.000000519 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002084 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 8.64D-12 DEPred=-7.45D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.35824539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.382290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530211 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418047 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765943 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509627 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218426 5.359169 11.999964 39 1 0 0.597932 6.196832 14.217699 40 1 0 0.621767 10.233153 12.713741 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639816 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877378 8.813490 7.142577 7.049884 39 H 6.740796 12.875145 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912578 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865625 13.692064 19 C 5.901169 4.252332 4.626223 6.160208 12.928498 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147772 35 H 6.750825 5.610063 6.065011 7.792650 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249678 10.561456 4.855650 3.492996 41 H 10.215215 8.837830 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152517 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046378 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580809 7.345771 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403244 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397070 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625472 12.648671 11.896897 11.066907 32 H 5.022104 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377091 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375516 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973698 11.643835 33 H 9.498670 10.850606 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626501 9.803561 8.458166 35 H 11.200795 12.229408 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108702 38 H 4.578057 12.489781 9.224914 8.874707 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911348 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464830 10.376252 8.880149 43 H 3.312648 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991057736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3402 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1770 1230. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000043 -0.000000071 2 9 -0.000001354 0.000000842 0.000000604 3 9 0.000000112 -0.000000167 -0.000000138 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000766 7 7 -0.000000982 -0.000000509 -0.000000725 8 7 -0.000000797 -0.000000620 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000005 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000709 12 6 -0.000001510 -0.000000534 -0.000000718 13 6 -0.000000613 -0.000000466 -0.000000489 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000170 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000322 0.000000353 20 6 -0.000000237 0.000000268 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000171 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000020 -0.000000013 24 6 0.000000438 -0.000000006 0.000000230 25 6 0.000000962 0.000000091 0.000000188 26 6 0.000001006 0.000000071 0.000000173 27 6 0.000001414 0.000000160 0.000000350 28 6 0.000001813 0.000000124 0.000000361 29 6 0.000001742 0.000000138 0.000000437 30 6 0.000001343 0.000000041 0.000000282 31 6 0.000002240 0.000000189 0.000000552 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000002 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000336 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000282 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.00D-11 DEPred=-9.38D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.36107303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43973 0.56027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.033832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611296 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141238 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312474 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989120836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1376. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000073 4 8 -0.000000871 -0.000000063 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001656 -0.000000534 -0.000000831 7 7 -0.000000934 -0.000000551 -0.000000626 8 7 -0.000000939 -0.000000483 -0.000000639 9 7 0.000000486 0.000000011 0.000000057 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001379 -0.000000516 -0.000000714 13 6 -0.000000506 -0.000000486 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000557 0.000000124 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000281 0.000000387 0.000000303 20 6 -0.000000245 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000078 -0.000000007 0.000000006 24 6 0.000000504 0.000000021 0.000000090 25 6 0.000000946 0.000000071 0.000000211 26 6 0.000000976 0.000000060 0.000000238 27 6 0.000001399 0.000000130 0.000000326 28 6 0.000001800 0.000000135 0.000000432 29 6 0.000001774 0.000000126 0.000000420 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 8.19D-12 DEPred=-1.03D-11 R=-7.92D-01 Trust test=-7.92D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.45766149D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.310985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429108 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434562 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101229 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163274 6.319334 3.177523 35 1 0 -0.289961 10.011556 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218434 5.359169 11.999965 39 1 0 0.597939 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709888 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753112 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746397 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940253 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154476 10.974212 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059820 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141263 7.339045 8.390508 39 H 13.615670 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716794 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385328 31 C 11.806775 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019546 10.118959 10.601366 10.097337 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234582 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652899 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244816 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557069 8.540279 7.252808 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224910 8.874708 11.476800 39 H 2.673830 14.627326 11.564037 11.055321 13.194971 40 H 2.675628 13.320190 11.360368 10.322336 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648428 9.759202 9.028141 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990686406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3196 1088. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1098 487. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000937 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000695 8 7 -0.000000867 -0.000000579 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000481 -0.000000725 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000105 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000125 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000415 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000542 32 1 -0.000001485 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000517 -0.000000741 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000540 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.73D-11 DEPred=-2.31D-12 R= 7.48D+00 Trust test= 7.48D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.49676517D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-5.608706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145820 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969437 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253093 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244562 9.382791 10.471192 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709907 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701851 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147784 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381467 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451686 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173338 11.427588 10.790029 9.824486 28 C 10.446540 11.313111 11.397083 10.665148 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625488 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234556 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179680 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962735 10.244840 10.626512 9.803557 8.458160 35 H 11.200831 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489751 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320213 11.360376 10.322325 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007736 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376222 8.880181 43 H 3.312644 6.016611 7.648371 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988069606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2877 1740. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000072 -0.000000056 4 8 -0.000000894 -0.000000008 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001043 -0.000000440 -0.000000611 9 7 0.000000460 0.000000015 0.000000141 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000533 -0.000000747 13 6 -0.000000445 -0.000000488 -0.000000587 14 6 -0.000000511 -0.000000216 -0.000000195 15 6 -0.000000606 0.000000226 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000971 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000013 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000041 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000063 0.000000297 28 6 0.000001798 0.000000154 0.000000448 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000316 31 6 0.000002238 0.000000183 0.000000511 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000542 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000660 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000020 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.91D-11 DEPred=-5.61D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.58738685D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.423690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429106 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139602 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087251 6.426581 12.139267 27 6 0 0.738333 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880672 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218428 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217700 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244684 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725146 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065011 7.792649 14.367187 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032683 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311123 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353513 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312494 8.234586 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272044 6.597486 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224914 8.874707 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990967032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3196 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1992 736. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000077 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000122 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000604 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000820 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000495 14 6 -0.000000490 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000124 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000002 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000370 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.91D-11 DEPred=-6.42D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.92548832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42734 0.57266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 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1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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-0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00004 0.00000 0.00004 -3.08473 D80 0.05715 0.00000 0.00003 0.00000 0.00003 0.05718 D81 0.06734 0.00000 0.00004 0.00000 0.00004 0.06738 D82 -3.07393 0.00000 0.00004 0.00000 0.00004 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.620722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751770 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598008 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233946 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109318 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141242 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353532 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244830 10.626507 9.803559 8.458162 35 H 11.200816 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444742 9.557067 8.540288 7.252817 43 H 7.687948 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564017 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464807 10.376235 8.880168 43 H 3.312646 6.016615 7.648396 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989337901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3025 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1713 222. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000543 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000521 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000070 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.09D-11 DEPred=-7.62D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.33501969D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.313311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429109 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022048 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215217 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978141 10.008982 10.353515 9.760288 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637183 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648669 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601368 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990516555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2904 229. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000092 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000494 -0.000000728 12 6 -0.000001421 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000124 0.000000101 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000226 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000041 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -6.14D-11 DEPred=-1.31D-12 R= 4.67D+01 Trust test= 4.67D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.95666424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.832615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190602 5.354109 7.722197 2 9 0 -0.344622 7.429133 1.436353 3 9 0 2.935298 10.161329 4.811832 4 8 0 2.705962 5.928594 5.037247 5 1 0 1.759617 5.737551 4.981067 6 7 0 5.192520 6.072619 1.650340 7 7 0 4.919217 8.139583 2.530214 8 7 0 4.746491 7.191465 3.479073 9 7 0 1.871249 7.726628 8.747200 10 7 0 -0.085121 9.145822 15.957056 11 6 0 5.184451 7.418022 1.456082 12 6 0 4.908884 5.969439 2.936394 13 6 0 4.399283 7.547557 4.832455 14 6 0 2.894556 7.320997 5.129490 15 6 0 2.003236 8.103133 4.109750 16 6 0 1.188528 7.401942 3.214829 17 6 0 0.434570 8.117086 2.295683 18 6 0 0.418765 9.513236 2.279187 19 6 0 1.253091 10.205492 3.141729 20 6 0 2.035540 9.495654 4.013517 21 6 0 2.541448 7.843363 6.467346 22 6 0 2.191623 7.121821 7.591969 23 6 0 1.765926 5.502189 9.344343 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271396 7.318900 11.074008 26 6 0 1.087313 6.426584 12.139280 27 6 0 0.738399 6.892052 13.397502 28 6 0 0.568997 8.267553 13.606993 29 6 0 0.752863 9.169311 12.548692 30 6 0 1.101172 8.693359 11.295436 31 6 0 0.208380 8.751768 14.903177 32 1 0 5.385826 7.880643 0.499120 33 1 0 4.813278 5.058836 3.509644 34 1 0 1.163270 6.319349 3.177512 35 1 0 -0.289941 10.011581 1.617423 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619582 4.619120 9.951751 38 1 0 1.218541 5.359177 11.999986 39 1 0 0.598050 6.196835 14.217725 40 1 0 0.621663 10.233141 12.713722 41 1 0 1.244575 9.382792 10.471194 42 1 0 4.654370 8.595583 4.973358 43 1 0 4.976522 6.932570 5.526989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811403 5.704899 5.639826 4.204148 4.794876 7 N 6.493142 5.423031 3.637193 4.009013 4.664709 8 N 5.283232 5.490777 3.725152 2.861208 3.645719 9 N 2.604125 7.645068 4.748377 4.206355 4.260592 10 N 9.347134 14.624130 11.591816 11.721046 11.640090 11 C 7.244796 5.529120 4.883184 4.602831 5.194131 12 C 5.538194 5.655100 4.998424 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986577 23 C 1.683341 8.408557 6.604443 4.429059 4.369624 24 C 2.562535 8.546227 6.069024 4.898915 4.877802 25 C 3.992491 9.772823 7.075509 6.358728 6.313712 26 C 4.677401 10.844731 8.429405 7.301157 7.222657 27 C 6.056670 12.022083 9.446071 8.642535 8.556409 28 C 6.763770 12.233647 9.302721 9.136623 9.067804 29 C 6.318063 11.301185 8.099761 8.410627 8.370154 30 C 5.010538 10.044407 6.896091 7.027390 7.002971 31 C 8.187782 13.542914 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459496 5.620210 6.150616 33 H 4.971037 6.043242 5.590880 2.744236 3.456962 34 H 4.758283 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179667 7.672416 5.200701 5.096882 38 H 4.386845 10.877433 8.813482 7.142576 7.049905 39 H 6.740794 12.875196 10.471426 9.423186 9.320732 40 H 7.154149 11.660841 8.233950 9.044429 9.016608 41 H 4.968123 9.379269 5.957604 6.602645 6.610185 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886249 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025494 0.000000 10 N 15.555712 14.364401 13.522723 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788255 14.302696 13 C 3.595904 2.433340 1.441873 4.663502 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510346 3.316505 2.958774 4.654580 12.075060 16 C 4.499631 3.864046 3.573965 5.583785 12.923918 17 C 5.218659 4.490831 4.566164 6.621070 13.709904 18 C 5.917942 4.712112 5.055647 6.865629 13.692078 19 C 5.901185 4.252342 4.626231 6.160210 12.928508 20 C 5.221906 3.514927 3.597802 5.056105 12.135391 21 C 5.776440 4.608963 3.770538 2.379186 9.932263 22 C 6.738633 5.839262 4.842326 1.342754 8.902517 23 C 8.441837 7.958106 6.792555 2.305603 7.773700 24 C 8.859979 8.015755 6.988508 1.337405 6.858202 25 C 10.282702 9.326122 8.353177 2.437233 5.387201 26 C 11.269245 10.485801 9.432593 3.716299 4.831590 27 C 12.589935 11.710402 10.701854 4.858516 3.508415 28 C 13.006008 11.901085 11.008368 5.060241 2.592687 29 C 12.168572 10.899026 10.105391 4.217045 3.509945 30 C 10.799782 9.576704 8.754403 2.832154 4.831430 31 C 14.410315 13.253565 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446267 33 H 2.151416 3.234425 2.133893 6.573024 13.986988 34 H 4.316016 4.223670 3.700135 5.788186 13.147782 35 H 6.750843 5.610070 6.065018 7.792655 14.367205 36 H 6.286653 4.767135 4.184325 2.555288 9.730586 37 H 9.153796 8.852145 7.634794 3.342288 7.711078 38 H 11.109306 10.540505 9.402641 4.075717 5.629975 39 H 13.381471 12.611292 11.554977 5.821336 3.491206 40 H 12.672849 11.249702 10.561474 4.855653 3.492996 41 H 10.215233 8.837858 8.121274 2.471387 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543457 11.802754 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565738 1.398679 17 C 4.873909 5.004236 4.741153 3.836111 2.398280 18 C 5.270596 5.757741 5.121289 4.365739 2.801767 19 C 5.105584 5.599208 4.452157 3.868580 2.433043 20 C 4.557705 4.674451 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512338 3.559485 2.568578 3.622749 23 C 8.808030 7.152504 5.610279 4.727246 5.849973 24 C 9.018855 7.590062 5.664520 4.791295 5.769110 25 C 10.383946 9.015161 6.985195 6.162139 7.046382 26 C 11.484782 9.975295 8.100335 7.294057 8.253671 27 C 12.753099 11.299510 9.337654 8.555292 9.451394 28 C 13.025696 11.746387 9.601145 8.841507 9.606336 29 C 12.072779 10.950250 8.687162 7.940257 8.597436 30 C 10.729051 9.580814 7.345783 6.566468 7.266097 31 C 14.400158 13.154467 10.974208 10.236582 10.960853 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379758 4.186192 34 H 4.510023 3.769642 3.836550 2.794793 2.180940 35 H 6.059830 6.716127 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629047 7.864993 6.519945 5.672734 6.812820 38 H 11.451690 9.805088 8.141230 7.339038 8.390522 39 H 13.615650 12.079050 10.215533 9.441065 10.381699 40 H 12.469098 11.495893 9.143147 8.436066 8.970731 41 H 10.032706 9.047174 6.716818 5.958795 6.533074 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499336 5.668195 6.089954 5.494954 4.297066 23 C 6.443089 7.635037 8.235276 7.801057 6.666196 24 C 6.553111 7.636263 8.005423 7.403247 6.311127 25 C 7.860055 8.854172 9.104448 8.441197 7.427834 26 C 8.978162 10.009009 10.353541 9.760305 8.737641 27 C 10.205363 11.173334 11.427584 10.790026 9.824485 28 C 10.446538 11.313109 11.397082 10.665146 9.782319 29 C 9.509700 10.311774 10.280693 9.477071 8.637186 30 C 8.183618 9.042787 9.079131 8.294129 7.385328 31 C 11.806786 12.625486 12.648684 11.896907 11.066914 32 H 5.022105 5.272427 5.523196 5.428426 5.116997 33 H 4.326185 5.477196 6.377103 6.268841 5.258809 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301783 8.500317 9.179465 8.815797 7.695209 38 H 9.019577 10.119000 10.601404 10.097360 9.031148 39 H 11.084434 12.076803 12.391907 11.797293 10.820095 40 H 9.928041 10.632414 10.461307 9.592837 8.845141 41 H 7.522084 8.312466 8.234558 7.375498 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024335 4.730845 3.021042 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476106 5.552598 4.974127 3.757550 2.422311 30 C 5.109534 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611474 7.815834 9.848791 10.014920 11.361001 33 H 4.654332 5.272036 6.597471 7.208641 8.652885 34 H 3.878789 4.603141 6.249860 6.590047 7.960242 35 H 6.019941 7.085484 9.179679 8.917388 9.955668 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207364 4.846072 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091712 43 H 2.764670 3.472121 5.189037 5.367199 6.681814 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493391 13.745695 13.970249 12.973712 11.643848 33 H 9.498640 10.850578 11.413423 10.727878 9.359917 34 H 8.962732 10.244837 10.626510 9.803558 8.458160 35 H 11.200827 12.229440 12.146160 11.013152 9.865944 36 H 6.255097 7.328275 7.317860 6.226125 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293305 9.444737 9.557067 8.540294 7.252824 43 H 7.687936 8.939144 9.300264 8.493917 7.168939 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831813 4.165772 0.000000 34 H 12.013313 5.238454 3.875792 0.000000 35 H 13.354652 6.164886 7.358873 4.263599 0.000000 36 H 8.635675 6.801070 5.435322 4.512440 5.832501 37 H 6.602037 10.685240 7.203734 6.999237 10.108706 38 H 4.578058 12.489754 9.224871 8.874741 11.476846 39 H 2.673830 14.627308 11.564004 11.055351 13.195016 40 H 2.675627 13.320210 11.360375 10.322326 11.135887 41 H 4.595037 10.901774 8.938423 7.911327 9.007740 42 H 10.880834 4.589659 3.830965 4.538071 6.141136 43 H 10.675091 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610483 2.214449 0.000000 39 H 8.328981 4.661679 2.450520 0.000000 40 H 6.550288 6.335737 4.961976 4.307476 0.000000 41 H 4.118242 4.806561 4.304342 4.960324 2.477911 42 H 2.674516 7.057380 8.464795 10.376226 8.880178 43 H 3.312645 6.016612 7.648377 9.759161 9.028161 41 42 43 41 H 0.000000 42 H 6.517101 0.000000 43 H 6.661545 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988364812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2507 2429. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000000036 -0.000000103 2 9 -0.000001388 0.000000835 0.000000608 3 9 0.000000141 -0.000000080 -0.000000063 4 8 -0.000000890 -0.000000017 -0.000000165 5 1 -0.000000925 0.000000164 0.000000037 6 7 -0.000001718 -0.000000526 -0.000000810 7 7 -0.000000896 -0.000000525 -0.000000610 8 7 -0.000001024 -0.000000455 -0.000000616 9 7 0.000000464 0.000000012 0.000000131 10 7 0.000002599 0.000000214 0.000000607 11 6 -0.000001360 -0.000000611 -0.000000763 12 6 -0.000001287 -0.000000534 -0.000000747 13 6 -0.000000458 -0.000000486 -0.000000579 14 6 -0.000000509 -0.000000200 -0.000000194 15 6 -0.000000597 0.000000213 -0.000000011 16 6 -0.000000945 0.000000353 0.000000253 17 6 -0.000000975 0.000000600 0.000000459 18 6 -0.000000681 0.000000627 0.000000491 19 6 -0.000000265 0.000000404 0.000000300 20 6 -0.000000221 0.000000067 0.000000105 21 6 -0.000000045 -0.000000041 -0.000000025 22 6 0.000000048 -0.000000080 -0.000000072 23 6 0.000000056 -0.000000001 0.000000037 24 6 0.000000540 0.000000042 0.000000015 25 6 0.000000942 0.000000045 0.000000219 26 6 0.000000973 0.000000072 0.000000243 27 6 0.000001408 0.000000069 0.000000301 28 6 0.000001799 0.000000152 0.000000442 29 6 0.000001787 0.000000138 0.000000378 30 6 0.000001347 0.000000129 0.000000314 31 6 0.000002237 0.000000184 0.000000516 32 1 -0.000001497 -0.000000556 -0.000000762 33 1 -0.000001458 -0.000000540 -0.000000752 34 1 -0.000001216 0.000000404 0.000000186 35 1 -0.000000665 0.000000820 0.000000690 36 1 0.000000258 -0.000000095 -0.000000047 37 1 0.000000001 0.000000031 0.000000012 38 1 0.000000678 0.000000045 0.000000149 39 1 0.000001430 0.000000114 0.000000326 40 1 0.000002082 0.000000170 0.000000480 41 1 0.000001323 0.000000088 0.000000300 42 1 -0.000000244 -0.000000558 -0.000000562 43 1 -0.000000499 -0.000000653 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 6.68D-11 DEPred=-3.83D-12 R=-1.74D+01 Trust test=-1.74D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.27047334D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93251 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08471 -0.00000 0.00000 -0.00005 -0.00005 -3.08475 D80 0.05720 -0.00000 0.00000 -0.00005 -0.00005 0.05715 D81 0.06740 -0.00000 0.00000 -0.00005 -0.00005 0.06735 D82 -3.07388 -0.00000 0.00000 -0.00005 -0.00005 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.978321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190621 5.354106 7.722202 2 9 0 -0.344630 7.429109 1.436367 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705976 5.928590 5.037251 5 1 0 1.759632 5.737542 4.981074 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139599 2.530210 8 7 0 4.746492 7.191477 3.479067 9 7 0 1.871255 7.726626 8.747201 10 7 0 -0.085133 9.145830 15.957050 11 6 0 5.184442 7.418043 1.456075 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399288 7.547563 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109754 16 6 0 1.188527 7.401928 3.214837 17 6 0 0.434563 8.117067 2.295693 18 6 0 0.418752 9.513217 2.279193 19 6 0 1.253077 10.205478 3.141731 20 6 0 2.035532 9.495646 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191633 7.121818 7.591972 23 6 0 1.765940 5.502187 9.344348 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738341 6.892052 13.397489 28 6 0 0.568992 8.267557 13.606990 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295447 31 6 0 0.208370 8.751774 14.903172 32 1 0 5.385811 7.880669 0.499114 33 1 0 4.813288 5.058849 3.509630 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289958 10.011557 1.617430 36 1 0 2.551168 8.921208 6.593092 37 1 0 1.619603 4.619117 9.951757 38 1 0 1.218442 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217703 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471214 42 1 0 4.654369 8.595591 4.973356 43 1 0 4.976532 6.932577 5.526982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455813 4.580467 0.967069 0.000000 6 N 6.811411 5.704892 5.639817 4.204151 4.794879 7 N 6.493146 5.423034 3.637185 4.009017 4.664713 8 N 5.283238 5.490775 3.725147 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206355 4.260590 10 N 9.347135 14.624114 11.591812 11.721046 11.640086 11 C 7.244802 5.529118 4.883174 4.602835 5.194134 12 C 5.538203 5.655093 4.998419 3.044361 3.761962 13 C 4.247366 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408549 6.604444 4.429059 4.369621 24 C 2.562535 8.546217 6.069024 4.898915 4.877798 25 C 3.992492 9.772811 7.075508 6.358728 6.313708 26 C 4.677402 10.844698 8.429407 7.301157 7.222646 27 C 6.056672 12.022050 9.446072 8.642535 8.556398 28 C 6.763771 12.233632 9.302718 9.136623 9.067801 29 C 6.318064 11.301190 8.099754 8.410627 8.370157 30 C 5.010539 10.044416 6.896085 7.027390 7.002976 31 C 8.187783 13.542898 10.547896 10.561477 10.485229 32 H 8.292512 5.824114 5.459485 5.620215 6.150621 33 H 4.971048 6.043233 5.590876 2.744238 3.456962 34 H 4.758280 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179659 7.672416 5.200701 5.096878 38 H 4.386847 10.877384 8.813489 7.142577 7.049887 39 H 6.740795 12.875151 10.471429 9.423186 9.320717 40 H 7.154150 11.660860 8.233940 9.044428 9.016616 41 H 4.968123 9.379298 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025496 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100461 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075054 16 C 4.499626 3.864048 3.573964 5.583780 12.923907 17 C 5.218650 4.490832 4.566161 6.621064 13.709891 18 C 5.917929 4.712108 5.055641 6.865624 13.692064 19 C 5.901172 4.252334 4.626224 6.160208 12.928498 20 C 5.221896 3.514920 3.597796 5.056103 12.135384 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337404 6.858203 25 C 10.282709 9.326123 8.353182 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710413 10.701869 4.858516 3.508415 28 C 13.006014 11.901084 11.008372 5.060241 2.592687 29 C 12.168567 10.899014 10.105384 4.217043 3.509945 30 C 10.799777 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391095 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788180 13.147772 35 H 6.750829 5.610065 6.065012 7.792650 14.367190 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852149 7.634800 3.342289 7.711083 38 H 11.109336 10.540530 9.402671 4.075721 5.629974 39 H 13.381495 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561458 4.855650 3.492996 41 H 10.215217 8.837834 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996323 3.598176 2.565738 1.398679 17 C 4.873905 5.004229 4.741153 3.836111 2.398280 18 C 5.270587 5.757731 5.121288 4.365739 2.801767 19 C 5.105572 5.599198 4.452156 3.868581 2.433043 20 C 4.557695 4.674444 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622748 23 C 8.808037 7.152515 5.610284 4.727247 5.849971 24 C 9.018858 7.590070 5.664525 4.791295 5.769107 25 C 10.383950 9.015170 6.985200 6.162139 7.046378 26 C 11.484797 9.975316 8.100353 7.294059 8.253661 27 C 12.753111 11.299530 9.337670 8.555294 9.451384 28 C 13.025697 11.746396 9.601150 8.841506 9.606330 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266098 31 C 14.400158 13.154475 10.974212 10.236581 10.960847 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059819 6.716117 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671415 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390510 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469080 11.495883 9.143130 8.436060 8.970733 41 H 10.032686 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494952 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553105 7.636256 8.005417 7.403243 6.311124 25 C 7.860047 8.854163 9.104439 8.441191 7.427830 26 C 8.978142 10.008983 10.353517 9.760290 8.737632 27 C 10.205343 11.173308 11.427560 10.790010 9.824475 28 C 10.446529 11.313097 11.397070 10.665137 9.782313 29 C 9.509702 10.311778 10.280696 9.477072 8.637184 30 C 8.183622 9.042794 9.079138 8.294133 7.385328 31 C 11.806776 12.625473 12.648672 11.896898 11.066907 32 H 5.022105 5.272423 5.523185 5.428412 5.116987 33 H 4.326178 5.477187 6.377093 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815794 7.695207 38 H 9.019549 10.118962 10.601370 10.097339 9.031137 39 H 11.084408 12.076768 12.391873 11.797271 10.820084 40 H 9.928050 10.632428 10.461321 9.592845 8.845141 41 H 7.522100 8.312490 8.234582 7.375513 6.506922 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694859 3.885129 6.084220 5.896031 7.091714 43 H 2.764672 3.472126 5.189046 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970248 12.973701 11.643837 33 H 9.498666 10.850602 11.413436 10.727880 9.359917 34 H 8.962711 10.244818 10.626501 9.803560 8.458165 35 H 11.200798 12.229411 12.146147 11.013158 9.865953 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293322 9.444752 9.557068 8.540280 7.252808 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013304 5.238459 3.875786 0.000000 35 H 13.354637 6.164874 7.358863 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832502 37 H 6.602041 10.685247 7.203748 6.999231 10.108701 38 H 4.578058 12.489778 9.224908 8.874711 11.476805 39 H 2.673830 14.627324 11.564036 11.055324 13.194976 40 H 2.675628 13.320190 11.360369 10.322336 11.135905 41 H 4.595037 10.901753 8.938413 7.911344 9.007769 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464826 10.376249 8.880153 43 H 3.312647 6.016619 7.648424 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517068 0.000000 43 H 6.661517 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990648920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000047 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2162 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2510 1728. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000373 -0.000000041 -0.000000080 2 9 -0.000001361 0.000000840 0.000000604 3 9 0.000000115 -0.000000151 -0.000000125 4 8 -0.000000853 -0.000000109 -0.000000226 5 1 -0.000000943 0.000000186 0.000000018 6 7 -0.000001604 -0.000000595 -0.000000770 7 7 -0.000000964 -0.000000507 -0.000000704 8 7 -0.000000845 -0.000000588 -0.000000673 9 7 0.000000501 -0.000000009 0.000000027 10 7 0.000002593 0.000000218 0.000000608 11 6 -0.000001389 -0.000000474 -0.000000718 12 6 -0.000001462 -0.000000539 -0.000000726 13 6 -0.000000581 -0.000000470 -0.000000506 14 6 -0.000000492 -0.000000035 -0.000000186 15 6 -0.000000512 0.000000086 0.000000128 16 6 -0.000000952 0.000000417 0.000000208 17 6 -0.000001011 0.000000618 0.000000423 18 6 -0.000000614 0.000000599 0.000000507 19 6 -0.000000264 0.000000336 0.000000345 20 6 -0.000000231 0.000000227 0.000000112 21 6 -0.000000042 -0.000000113 -0.000000141 22 6 0.000000052 0.000000014 0.000000020 23 6 0.000000088 0.000000017 -0.000000000 24 6 0.000000461 0.000000003 0.000000187 25 6 0.000000957 0.000000080 0.000000194 26 6 0.000001000 0.000000071 0.000000187 27 6 0.000001413 0.000000142 0.000000340 28 6 0.000001808 0.000000134 0.000000382 29 6 0.000001751 0.000000137 0.000000427 30 6 0.000001342 0.000000061 0.000000291 31 6 0.000002242 0.000000184 0.000000535 32 1 -0.000001483 -0.000000564 -0.000000789 33 1 -0.000001466 -0.000000523 -0.000000735 34 1 -0.000001240 0.000000382 0.000000204 35 1 -0.000000706 0.000000813 0.000000692 36 1 0.000000254 -0.000000074 -0.000000040 37 1 -0.000000002 0.000000008 0.000000025 38 1 0.000000692 0.000000037 0.000000143 39 1 0.000001440 0.000000110 0.000000334 40 1 0.000002070 0.000000157 0.000000476 41 1 0.000001310 0.000000100 0.000000285 42 1 -0.000000196 -0.000000538 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000019 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.96D-11 DEPred=-3.98D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.40067983D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00001 -0.00001 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00001 -0.00001 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00001 -0.00001 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00001 -0.00001 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00001 0.00001 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93251 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00001 0.00001 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88593 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00361 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08475 0.00000 0.00000 0.00007 0.00007 -3.08469 D80 0.05715 0.00000 0.00000 0.00007 0.00007 0.05722 D81 0.06735 0.00000 0.00000 0.00007 0.00007 0.06742 D82 -3.07393 0.00000 0.00000 0.00007 0.00007 -3.07386 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.458965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190594 5.354110 7.722195 2 9 0 -0.344618 7.429143 1.436347 3 9 0 2.935301 10.161330 4.811833 4 8 0 2.705955 5.928595 5.037246 5 1 0 1.759610 5.737555 4.981064 6 7 0 5.192521 6.072612 1.650345 7 7 0 4.919219 8.139577 2.530216 8 7 0 4.746491 7.191460 3.479076 9 7 0 1.871247 7.726629 8.747199 10 7 0 -0.085115 9.145818 15.957059 11 6 0 5.184454 7.418015 1.456085 12 6 0 4.908882 5.969434 2.936398 13 6 0 4.399281 7.547554 4.832457 14 6 0 2.894553 7.320998 5.129489 15 6 0 2.003236 8.103136 4.109749 16 6 0 1.188528 7.401947 3.214826 17 6 0 0.434573 8.117093 2.295679 18 6 0 0.418771 9.513243 2.279184 19 6 0 1.253096 10.205497 3.141727 20 6 0 2.035543 9.495657 4.013516 21 6 0 2.541445 7.843364 6.467345 22 6 0 2.191618 7.121822 7.591968 23 6 0 1.765920 5.502190 9.344341 24 6 0 1.638467 6.848873 9.729038 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087334 6.426585 12.139285 27 6 0 0.738422 6.892053 13.397507 28 6 0 0.569000 8.267551 13.606994 29 6 0 0.752844 9.169308 12.548689 30 6 0 1.101152 8.693357 11.295432 31 6 0 0.208384 8.751765 14.903179 32 1 0 5.385832 7.880635 0.499123 33 1 0 4.813273 5.058831 3.509649 34 1 0 1.163268 6.319354 3.177508 35 1 0 -0.289932 10.011590 1.617418 36 1 0 2.551164 8.921211 6.593091 37 1 0 1.619573 4.619121 9.951749 38 1 0 1.218580 5.359180 11.999994 39 1 0 0.598090 6.196836 14.217734 40 1 0 0.621628 10.233137 12.713716 41 1 0 1.244538 9.382790 10.471187 42 1 0 4.654370 8.595580 4.973359 43 1 0 4.976517 6.932566 5.526992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088367 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801174 4.455813 4.580467 0.967069 0.000000 6 N 6.811400 5.704900 5.639828 4.204147 4.794876 7 N 6.493140 5.423030 3.637196 4.009012 4.664708 8 N 5.283230 5.490776 3.725154 2.861207 3.645719 9 N 2.604125 7.645072 4.748377 4.206355 4.260593 10 N 9.347133 14.624138 11.591818 11.721046 11.640092 11 C 7.244794 5.529119 4.883187 4.602830 5.194130 12 C 5.538191 5.655101 4.998426 3.044358 3.761960 13 C 4.247362 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051154 2.348247 3.635360 2.791875 2.493178 17 C 6.337567 1.348654 4.094335 4.179102 3.824816 18 C 7.075600 2.374155 3.628671 5.068315 4.832580 19 C 6.737622 3.628934 2.370869 4.898539 4.858212 20 C 5.561543 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814799 2.875554 2.395535 2.693460 22 C 1.772503 6.664730 4.185788 2.866172 2.986578 23 C 1.683341 8.408561 6.604443 4.429059 4.369625 24 C 2.562535 8.546232 6.069024 4.898914 4.877803 25 C 3.992491 9.772828 7.075509 6.358728 6.313713 26 C 4.677400 10.844745 8.429404 7.301157 7.222662 27 C 6.056670 12.022096 9.446070 8.642535 8.556413 28 C 6.763769 12.233654 9.302722 9.136623 9.067806 29 C 6.318063 11.301184 8.099763 8.410627 8.370153 30 C 5.010538 10.044404 6.896093 7.027390 7.002969 31 C 8.187781 13.542922 10.547901 10.561477 10.485234 32 H 8.292504 5.824113 5.459500 5.620209 6.150616 33 H 4.971034 6.043244 5.590881 2.744236 3.456962 34 H 4.758285 2.556754 4.535625 2.447693 1.986688 35 H 8.069289 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179671 7.672415 5.200701 5.096883 38 H 4.386844 10.877452 8.813480 7.142575 7.049911 39 H 6.740793 12.875214 10.471425 9.423185 9.320737 40 H 7.154149 11.660835 8.233954 9.044429 9.016605 41 H 4.968123 9.379258 5.957607 6.602645 6.610180 42 H 4.912577 6.233852 2.330849 3.303515 4.067924 43 H 3.882242 6.730115 3.886248 2.530466 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008245 6.936249 6.025492 0.000000 10 N 15.555710 14.364401 13.522721 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014545 15.525203 12 C 1.320996 2.207852 1.346929 6.788253 14.302694 13 C 3.595904 2.433340 1.441873 4.663500 12.100456 14 C 4.352422 3.394933 2.484012 3.781471 11.377375 15 C 4.510347 3.316506 2.958774 4.654581 12.075063 16 C 4.499632 3.864045 3.573965 5.583788 12.923922 17 C 5.218661 4.490831 4.566164 6.621073 13.709911 18 C 5.917945 4.712113 5.055648 6.865632 13.692084 19 C 5.901189 4.252344 4.626232 6.160212 12.928514 20 C 5.221909 3.514929 3.597803 5.056107 12.135395 21 C 5.776440 4.608964 3.770538 2.379186 9.932264 22 C 6.738631 5.839262 4.842325 1.342754 8.902517 23 C 8.441834 7.958104 6.792553 2.305603 7.773699 24 C 8.859976 8.015753 6.988505 1.337405 6.858202 25 C 10.282699 9.326121 8.353175 2.437233 5.387201 26 C 11.269238 10.485795 9.432586 3.716299 4.831590 27 C 12.589929 11.710397 10.701847 4.858515 3.508415 28 C 13.006005 11.901084 11.008366 5.060242 2.592687 29 C 12.168573 10.899030 10.105394 4.217045 3.509945 30 C 10.799784 9.576708 8.754406 2.832155 4.831430 31 C 14.410313 13.253565 12.391090 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573021 13.986983 34 H 4.316016 4.223668 3.700135 5.788188 13.147786 35 H 6.750846 5.610071 6.065019 7.792658 14.367213 36 H 6.286654 4.767137 4.184326 2.555288 9.730587 37 H 9.153792 8.852143 7.634792 3.342288 7.711076 38 H 11.109295 10.540495 9.402630 4.075716 5.629975 39 H 13.381462 12.611284 11.554968 5.821336 3.491206 40 H 12.672854 11.249710 10.561480 4.855654 3.492996 41 H 10.215239 8.837866 8.121281 2.471389 5.649684 42 H 4.206828 2.499407 2.052540 4.768933 11.975272 43 H 3.976754 3.231227 2.076993 4.543454 11.802750 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791070 2.563593 1.563987 0.000000 16 C 4.365873 3.996329 3.598175 2.565737 1.398679 17 C 4.873910 5.004238 4.741152 3.836111 2.398280 18 C 5.270598 5.757743 5.121289 4.365739 2.801767 19 C 5.105587 5.599210 4.452158 3.868580 2.433043 20 C 4.557707 4.674453 3.170651 2.590837 1.396216 21 C 5.681475 4.645854 2.492372 1.478990 2.432162 22 C 6.833291 5.512337 3.559484 2.568578 3.622750 23 C 8.808028 7.152501 5.610277 4.727246 5.849975 24 C 9.018853 7.590059 5.664518 4.791295 5.769112 25 C 10.383945 9.015158 6.985193 6.162139 7.046384 26 C 11.484776 9.975287 8.100327 7.294056 8.253675 27 C 12.753094 11.299503 9.337647 8.555292 9.451399 28 C 13.025695 11.746384 9.601143 8.841507 9.606338 29 C 12.072782 10.950251 8.687165 7.940258 8.597437 30 C 10.729055 9.580816 7.345786 6.566469 7.266097 31 C 14.400157 13.154464 10.974206 10.236582 10.960856 32 H 1.081825 3.133764 4.456681 5.287717 4.952583 33 H 3.149706 1.080257 2.848675 3.379759 4.186194 34 H 4.510021 3.769642 3.836550 2.794793 2.180940 35 H 6.059832 6.716130 6.196505 5.451135 3.887484 36 H 5.965119 5.257682 2.898672 2.195615 2.671415 37 H 9.629045 7.864989 6.519943 5.672734 6.812821 38 H 11.451680 9.805076 8.141218 7.339036 8.390527 39 H 13.615642 12.079040 10.215524 9.441064 10.381705 40 H 12.469104 11.495898 9.143154 8.436068 8.970730 41 H 10.032714 9.047180 6.716827 5.958797 6.533072 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550228 4.681521 4.983466 4.277762 3.001215 22 C 4.499338 5.668197 6.089956 5.494955 4.297066 23 C 6.443091 7.635041 8.235278 7.801059 6.666197 24 C 6.553114 7.636267 8.005427 7.403250 6.311128 25 C 7.860059 8.854177 9.104452 8.441200 7.427836 26 C 8.978171 10.009020 10.353551 9.760312 8.737644 27 C 10.205371 11.173345 11.427595 10.790034 9.824489 28 C 10.446543 11.313114 11.397087 10.665151 9.782322 29 C 9.509700 10.311774 10.280693 9.477071 8.637188 30 C 8.183617 9.042785 9.079130 8.294128 7.385329 31 C 11.806791 12.625492 12.648691 11.896912 11.066917 32 H 5.022105 5.272427 5.523198 5.428429 5.117000 33 H 4.326186 5.477198 6.377105 6.268843 5.258811 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301785 8.500320 9.179467 8.815799 7.695210 38 H 9.019589 10.119016 10.601419 10.097370 9.031152 39 H 11.084445 12.076818 12.391921 11.797302 10.820100 40 H 9.928038 10.632409 10.461303 9.592835 8.845141 41 H 7.522078 8.312458 8.234550 7.375493 6.506915 42 H 4.065619 5.020518 5.103036 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406316 3.777514 2.421757 28 C 7.419236 6.334518 5.220158 4.265554 2.794515 29 C 6.476107 5.552599 4.974126 3.757550 2.422311 30 C 5.109536 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815833 9.848789 10.014919 11.361000 33 H 4.654331 5.272034 6.597467 7.208637 8.652881 34 H 3.878789 4.603143 6.249863 6.590050 7.960245 35 H 6.019941 7.085485 9.179682 8.917392 9.955673 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944402 38 H 6.207362 4.846070 2.715239 2.748223 2.168119 39 H 8.158199 6.877187 5.059281 4.653593 3.405199 40 H 6.958007 6.194954 5.919793 4.625527 3.406408 41 H 4.481355 3.781380 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084217 5.896028 7.091710 43 H 2.764669 3.472118 5.189033 5.367194 6.681809 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493386 13.745691 13.970249 12.973716 11.643852 33 H 9.498631 10.850570 11.413419 10.727878 9.359917 34 H 8.962740 10.244846 10.626514 9.803557 8.458159 35 H 11.200839 12.229453 12.146167 11.013152 9.865942 36 H 6.255096 7.328274 7.317861 6.226127 4.926101 37 H 2.887130 4.220888 5.270253 5.310323 4.321302 38 H 1.084427 2.129154 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396086 2.145543 1.084093 42 H 8.293297 9.444730 9.557066 8.540298 7.252829 43 H 7.687924 8.939133 9.300259 8.493919 7.168943 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831809 4.165772 0.000000 34 H 12.013318 5.238453 3.875793 0.000000 35 H 13.354659 6.164889 7.358876 4.263599 0.000000 36 H 8.635676 6.801072 5.435322 4.512440 5.832501 37 H 6.602035 10.685238 7.203730 6.999240 10.108709 38 H 4.578058 12.489746 9.224857 8.874754 11.476864 39 H 2.673830 14.627301 11.563993 11.055362 13.195033 40 H 2.675627 13.320217 11.360378 10.322322 11.135881 41 H 4.595037 10.901781 8.938428 7.911321 9.007730 42 H 10.880833 4.589659 3.830964 4.538070 6.141136 43 H 10.675086 5.132820 2.758116 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610480 2.214450 0.000000 39 H 8.328980 4.661678 2.450520 0.000000 40 H 6.550291 6.335734 4.961976 4.307476 0.000000 41 H 4.118247 4.806559 4.304342 4.960324 2.477911 42 H 2.674517 7.057378 8.464782 10.376216 8.880187 43 H 3.312644 6.016609 7.648358 9.759146 9.028168 41 42 43 41 H 0.000000 42 H 6.517113 0.000000 43 H 6.661555 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5987571360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3267 361. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000344 -0.000000035 -0.000000109 2 9 -0.000001393 0.000000834 0.000000609 3 9 0.000000146 -0.000000067 -0.000000050 4 8 -0.000000897 -0.000000001 -0.000000155 5 1 -0.000000920 0.000000162 0.000000041 6 7 -0.000001742 -0.000000511 -0.000000819 7 7 -0.000000884 -0.000000527 -0.000000589 8 7 -0.000001059 -0.000000426 -0.000000607 9 7 0.000000455 0.000000016 0.000000157 10 7 0.000002601 0.000000213 0.000000608 11 6 -0.000001354 -0.000000640 -0.000000772 12 6 -0.000001253 -0.000000537 -0.000000748 13 6 -0.000000432 -0.000000491 -0.000000597 14 6 -0.000000514 -0.000000234 -0.000000195 15 6 -0.000000614 0.000000243 -0.000000040 16 6 -0.000000945 0.000000341 0.000000260 17 6 -0.000000970 0.000000595 0.000000467 18 6 -0.000000694 0.000000634 0.000000488 19 6 -0.000000262 0.000000414 0.000000294 20 6 -0.000000218 0.000000037 0.000000103 21 6 -0.000000046 -0.000000025 -0.000000002 22 6 0.000000048 -0.000000100 -0.000000093 23 6 0.000000050 -0.000000002 0.000000046 24 6 0.000000558 0.000000049 -0.000000018 25 6 0.000000938 0.000000036 0.000000224 26 6 0.000000968 0.000000072 0.000000251 27 6 0.000001407 0.000000048 0.000000291 28 6 0.000001798 0.000000156 0.000000452 29 6 0.000001796 0.000000143 0.000000364 30 6 0.000001348 0.000000141 0.000000318 31 6 0.000002234 0.000000186 0.000000519 32 1 -0.000001501 -0.000000554 -0.000000756 33 1 -0.000001457 -0.000000542 -0.000000756 34 1 -0.000001211 0.000000407 0.000000183 35 1 -0.000000657 0.000000822 0.000000689 36 1 0.000000258 -0.000000098 -0.000000048 37 1 0.000000001 0.000000036 0.000000008 38 1 0.000000674 0.000000048 0.000000151 39 1 0.000001428 0.000000114 0.000000325 40 1 0.000002084 0.000000172 0.000000481 41 1 0.000001326 0.000000086 0.000000303 42 1 -0.000000254 -0.000000562 -0.000000559 43 1 -0.000000499 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000732 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 0.000000024 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.18D-12 DEPred=-7.46D-12 R=-4.27D-01 Trust test=-4.27D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.36908357D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00001 -0.00001 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00001 -0.00001 2.25161 D50 -0.88593 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D79 -3.08469 -0.00000 0.00000 -0.00008 -0.00008 -3.08476 D80 0.05722 -0.00000 0.00000 -0.00007 -0.00007 0.05715 D81 0.06742 -0.00000 0.00000 -0.00008 -0.00008 0.06734 D82 -3.07386 -0.00000 0.00000 -0.00008 -0.00008 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.393137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344630 7.429105 1.436368 3 9 0 2.935287 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072644 1.650326 7 7 0 4.919209 8.139602 2.530211 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085134 9.145831 15.957049 11 6 0 5.184441 7.418047 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399288 7.547564 4.832452 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117063 2.295693 18 6 0 0.418750 9.513213 2.279193 19 6 0 1.253075 10.205476 3.141730 20 6 0 2.035530 9.495645 4.013518 21 6 0 2.541456 7.843360 6.467349 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765943 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729042 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738332 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752921 9.169319 12.548703 30 6 0 1.101233 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903172 32 1 0 5.385809 7.880674 0.499114 33 1 0 4.813289 5.058851 3.509627 34 1 0 1.163275 6.319333 3.177523 35 1 0 -0.289959 10.011553 1.617429 36 1 0 2.551168 8.921207 6.593092 37 1 0 1.619607 4.619117 9.951758 38 1 0 1.218426 5.359169 11.999964 39 1 0 0.597932 6.196832 14.217699 40 1 0 0.621767 10.233153 12.713741 41 1 0 1.244685 9.382799 10.471217 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088361 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580468 0.967069 0.000000 6 N 6.811413 5.704889 5.639816 4.204152 4.794880 7 N 6.493147 5.423034 3.637183 4.009018 4.664714 8 N 5.283238 5.490775 3.725146 2.861211 3.645722 9 N 2.604125 7.645061 4.748377 4.206355 4.260589 10 N 9.347135 14.624112 11.591811 11.721046 11.640086 11 C 7.244803 5.529117 4.883172 4.602836 5.194135 12 C 5.538205 5.655091 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329614 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824817 18 C 7.075597 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858214 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546217 6.069024 4.898914 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301157 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233631 9.302717 9.136623 9.067800 29 C 6.318064 11.301192 8.099753 8.410627 8.370158 30 C 5.010539 10.044418 6.896084 7.027390 7.002977 31 C 8.187784 13.542897 10.547895 10.561477 10.485229 32 H 8.292513 5.824113 5.459483 5.620216 6.150622 33 H 4.971050 6.043231 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069286 2.589365 4.541899 6.110762 5.812240 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179658 7.672416 5.200701 5.096877 38 H 4.386848 10.877378 8.813490 7.142577 7.049884 39 H 6.740796 12.875145 10.471429 9.423186 9.320714 40 H 7.154150 11.660864 8.233938 9.044428 9.016617 41 H 4.968123 9.379304 5.957592 6.602644 6.610199 42 H 4.912578 6.233856 2.330849 3.303514 4.067923 43 H 3.882250 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364398 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394934 2.484012 3.781470 11.377373 15 C 4.510339 3.316503 2.958770 4.654577 12.075053 16 C 4.499625 3.864048 3.573964 5.583780 12.923906 17 C 5.218648 4.490831 4.566160 6.621064 13.709890 18 C 5.917925 4.712106 5.055640 6.865625 13.692064 19 C 5.901169 4.252332 4.626223 6.160208 12.928498 20 C 5.221894 3.514919 3.597795 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738637 5.839262 4.842328 1.342754 8.902517 23 C 8.441849 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326123 8.353183 2.437233 5.387201 26 C 11.269267 10.485816 9.432614 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105382 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253563 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966982 16.446264 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223676 3.700137 5.788180 13.147771 35 H 6.750825 5.610063 6.065011 7.792650 14.367189 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153808 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249678 10.561456 4.855650 3.492996 41 H 10.215215 8.837830 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996322 3.598176 2.565738 1.398679 17 C 4.873903 5.004227 4.741152 3.836111 2.398280 18 C 5.270584 5.757729 5.121288 4.365739 2.801767 19 C 5.105569 5.599196 4.452156 3.868581 2.433042 20 C 4.557693 4.674442 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152517 5.610285 4.727247 5.849971 24 C 9.018859 7.590072 5.664525 4.791295 5.769106 25 C 10.383950 9.015172 6.985201 6.162139 7.046378 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337672 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072768 10.950247 8.687152 7.940253 8.597436 30 C 10.729040 9.580809 7.345771 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952577 33 H 3.149706 1.080257 2.848676 3.379758 4.186186 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059816 6.716114 6.196503 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469077 11.495881 9.143127 8.436060 8.970734 41 H 10.032683 9.047156 6.716791 5.958788 6.533083 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499333 5.668192 6.089952 5.494953 4.297065 23 C 6.443083 7.635031 8.235271 7.801054 6.666194 24 C 6.553104 7.636255 8.005417 7.403244 6.311124 25 C 7.860046 8.854162 9.104439 8.441191 7.427830 26 C 8.978140 10.008980 10.353514 9.760288 8.737631 27 C 10.205341 11.173305 11.427558 10.790009 9.824474 28 C 10.446528 11.313096 11.397070 10.665137 9.782312 29 C 9.509703 10.311779 10.280698 9.477073 8.637185 30 C 8.183624 9.042796 9.079140 8.294134 7.385329 31 C 11.806775 12.625472 12.648671 11.896897 11.066907 32 H 5.022104 5.272421 5.523182 5.428408 5.116985 33 H 4.326176 5.477184 6.377091 6.268830 5.258801 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500311 9.179460 8.815795 7.695207 38 H 9.019545 10.118957 10.601366 10.097337 9.031136 39 H 11.084404 12.076763 12.391869 11.797268 10.820082 40 H 9.928052 10.632432 10.461325 9.592847 8.845142 41 H 7.522104 8.312495 8.234587 7.375516 6.506923 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698572 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848798 10.014923 11.361003 33 H 4.654335 5.272044 6.597487 7.208655 8.652900 34 H 3.878788 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085482 9.179673 8.917381 9.955658 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885128 6.084220 5.896031 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973698 11.643835 33 H 9.498670 10.850606 11.413439 10.727880 9.359917 34 H 8.962708 10.244815 10.626501 9.803561 8.458166 35 H 11.200795 12.229408 12.146146 11.013160 9.865956 36 H 6.255100 7.328276 7.317858 6.226118 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557067 8.540277 7.252805 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331066 0.000000 33 H 12.831829 4.165772 0.000000 34 H 12.013303 5.238459 3.875785 0.000000 35 H 13.354637 6.164870 7.358860 4.263599 0.000000 36 H 8.635673 6.801064 5.435324 4.512439 5.832502 37 H 6.602042 10.685248 7.203750 6.999230 10.108702 38 H 4.578057 12.489781 9.224914 8.874707 11.476800 39 H 2.673830 14.627327 11.564041 11.055320 13.194971 40 H 2.675628 13.320187 11.360368 10.322338 11.135910 41 H 4.595037 10.901749 8.938411 7.911348 9.007776 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758119 4.520725 7.245731 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057380 8.464830 10.376252 8.880149 43 H 3.312648 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517063 0.000000 43 H 6.661512 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5991058884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000072 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3347 2676. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 -0.000000043 -0.000000071 2 9 -0.000001354 0.000000842 0.000000604 3 9 0.000000112 -0.000000167 -0.000000138 4 8 -0.000000842 -0.000000132 -0.000000241 5 1 -0.000000950 0.000000190 0.000000013 6 7 -0.000001573 -0.000000610 -0.000000766 7 7 -0.000000982 -0.000000509 -0.000000726 8 7 -0.000000797 -0.000000620 -0.000000686 9 7 0.000000512 -0.000000015 -0.000000005 10 7 0.000002593 0.000000217 0.000000604 11 6 -0.000001396 -0.000000440 -0.000000709 12 6 -0.000001510 -0.000000534 -0.000000718 13 6 -0.000000613 -0.000000466 -0.000000489 14 6 -0.000000485 0.000000012 -0.000000187 15 6 -0.000000488 0.000000044 0.000000170 16 6 -0.000000955 0.000000434 0.000000195 17 6 -0.000001019 0.000000626 0.000000413 18 6 -0.000000596 0.000000589 0.000000512 19 6 -0.000000269 0.000000322 0.000000353 20 6 -0.000000237 0.000000268 0.000000112 21 6 -0.000000042 -0.000000135 -0.000000171 22 6 0.000000052 0.000000041 0.000000051 23 6 0.000000097 0.000000020 -0.000000013 24 6 0.000000438 -0.000000006 0.000000230 25 6 0.000000962 0.000000092 0.000000188 26 6 0.000001006 0.000000071 0.000000173 27 6 0.000001414 0.000000160 0.000000350 28 6 0.000001813 0.000000124 0.000000361 29 6 0.000001742 0.000000138 0.000000437 30 6 0.000001343 0.000000041 0.000000282 31 6 0.000002240 0.000000189 0.000000552 32 1 -0.000001479 -0.000000567 -0.000000796 33 1 -0.000001468 -0.000000520 -0.000000729 34 1 -0.000001247 0.000000377 0.000000209 35 1 -0.000000716 0.000000811 0.000000694 36 1 0.000000253 -0.000000068 -0.000000039 37 1 -0.000000003 0.000000002 0.000000029 38 1 0.000000695 0.000000035 0.000000141 39 1 0.000001442 0.000000109 0.000000336 40 1 0.000002067 0.000000155 0.000000476 41 1 0.000001306 0.000000102 0.000000282 42 1 -0.000000183 -0.000000532 -0.000000580 43 1 -0.000000504 -0.000000648 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000028 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.46D-11 DEPred=-9.39D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.36265527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43973 0.56027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 -0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 -0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 -0.00000 0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 -0.00000 0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 -0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 -0.00000 0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08048 A58 2.10494 -0.00000 -0.00000 0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 -0.00000 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-2.41188 D23 -1.32229 0.00000 -0.00000 0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 D25 0.76739 0.00000 -0.00000 0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 -0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 -0.00000 0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 -0.00000 0.00000 -0.00000 -0.97569 D32 -3.02490 -0.00000 -0.00000 0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 -0.00000 0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 -0.00000 0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 -0.00000 0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 -0.00000 0.00000 -0.00000 -0.96189 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 -0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00236 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 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-0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-1.035030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.354108 7.722199 2 9 0 -0.344623 7.429126 1.436356 3 9 0 2.935295 10.161328 4.811832 4 8 0 2.705965 5.928592 5.037249 5 1 0 1.759620 5.737549 4.981070 6 7 0 5.192519 6.072626 1.650337 7 7 0 4.919215 8.139588 2.530214 8 7 0 4.746491 7.191468 3.479072 9 7 0 1.871250 7.726628 8.747200 10 7 0 -0.085123 9.145824 15.957055 11 6 0 5.184448 7.418029 1.456080 12 6 0 4.908884 5.969444 2.936390 13 6 0 4.399284 7.547558 4.832455 14 6 0 2.894557 7.320996 5.129491 15 6 0 2.003236 8.103131 4.109751 16 6 0 1.188528 7.401938 3.214831 17 6 0 0.434569 8.117080 2.295685 18 6 0 0.418762 9.513230 2.279188 19 6 0 1.253087 10.205488 3.141728 20 6 0 2.035537 9.495652 4.013516 21 6 0 2.541450 7.843362 6.467347 22 6 0 2.191625 7.121820 7.591970 23 6 0 1.765930 5.502188 9.344345 24 6 0 1.638471 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087297 6.426583 12.139277 27 6 0 0.738382 6.892052 13.397498 28 6 0 0.568996 8.267554 13.606992 29 6 0 0.752878 9.169313 12.548695 30 6 0 1.101187 8.693360 11.295439 31 6 0 0.208377 8.751770 14.903176 32 1 0 5.385822 7.880652 0.499119 33 1 0 4.813280 5.058840 3.509639 34 1 0 1.163271 6.319345 3.177515 35 1 0 -0.289944 10.011573 1.617422 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619588 4.619119 9.951753 38 1 0 1.218512 5.359175 11.999981 39 1 0 0.598020 6.196834 14.217719 40 1 0 0.621689 10.233144 12.713727 41 1 0 1.244603 9.382794 10.471200 42 1 0 4.654369 8.595585 4.973358 43 1 0 4.976524 6.932571 5.526987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088365 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811406 5.704895 5.639822 4.204149 4.794878 7 N 6.493143 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490775 3.725151 2.861209 3.645720 9 N 2.604125 7.645067 4.748377 4.206355 4.260591 10 N 9.347134 14.624127 11.591815 11.721046 11.640089 11 C 7.244798 5.529118 4.883180 4.602833 5.194132 12 C 5.538197 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051152 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824817 18 C 7.075599 2.374155 3.628671 5.068316 4.832581 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664727 4.185789 2.866172 2.986576 23 C 1.683341 8.408556 6.604443 4.429059 4.369623 24 C 2.562535 8.546225 6.069024 4.898914 4.877801 25 C 3.992492 9.772821 7.075508 6.358728 6.313711 26 C 4.677401 10.844723 8.429405 7.301157 7.222654 27 C 6.056671 12.022075 9.446071 8.642535 8.556406 28 C 6.763770 12.233644 9.302720 9.136623 9.067803 29 C 6.318063 11.301188 8.099759 8.410627 8.370155 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187782 13.542911 10.547899 10.561477 10.485232 32 H 8.292508 5.824113 5.459492 5.620212 6.150619 33 H 4.971041 6.043238 5.590878 2.744237 3.456962 34 H 4.758283 2.556755 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179665 7.672416 5.200701 5.096880 38 H 4.386846 10.877420 8.813484 7.142576 7.049899 39 H 6.740794 12.875184 10.471427 9.423185 9.320727 40 H 7.154149 11.660848 8.233947 9.044429 9.016610 41 H 4.968123 9.379279 5.957601 6.602645 6.610188 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882246 6.730114 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008247 6.936249 6.025494 0.000000 10 N 15.555714 14.364399 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302699 13 C 3.595904 2.433339 1.441873 4.663502 12.100458 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075059 16 C 4.499629 3.864046 3.573965 5.583784 12.923916 17 C 5.218655 4.490831 4.566162 6.621069 13.709902 18 C 5.917936 4.712110 5.055644 6.865629 13.692076 19 C 5.901179 4.252338 4.626228 6.160211 12.928507 20 C 5.221902 3.514924 3.597800 5.056105 12.135390 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842326 1.342754 8.902517 23 C 8.441841 7.958107 6.792557 2.305603 7.773700 24 C 8.859981 8.015755 6.988509 1.337404 6.858202 25 C 10.282704 9.326122 8.353178 2.437233 5.387201 26 C 11.269251 10.485804 9.432598 3.716300 4.831590 27 C 12.589941 11.710405 10.701858 4.858516 3.508415 28 C 13.006010 11.901084 11.008369 5.060241 2.592687 29 C 12.168570 10.899022 10.105389 4.217044 3.509945 30 C 10.799780 9.576700 8.754400 2.832153 4.831430 31 C 14.410317 13.253564 12.391092 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573026 13.986992 34 H 4.316015 4.223671 3.700135 5.788185 13.147780 35 H 6.750836 5.610067 6.065015 7.792655 14.367203 36 H 6.286652 4.767134 4.184325 2.555288 9.730585 37 H 9.153799 8.852146 7.634796 3.342288 7.711079 38 H 11.109315 10.540512 9.402650 4.075718 5.629974 39 H 13.381478 12.611296 11.554984 5.821336 3.491206 40 H 12.672845 11.249696 10.561469 4.855652 3.492996 41 H 10.215228 8.837850 8.121267 2.471386 5.649684 42 H 4.206828 2.499406 2.052540 4.768933 11.975272 43 H 3.976755 3.231227 2.076993 4.543459 11.802757 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105579 5.599203 4.452157 3.868580 2.433043 20 C 4.557701 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432162 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808032 7.152508 5.610280 4.727246 5.849973 24 C 9.018856 7.590065 5.664521 4.791295 5.769109 25 C 10.383947 9.015164 6.985196 6.162139 7.046381 26 C 11.484786 9.975301 8.100340 7.294058 8.253669 27 C 12.753102 11.299516 9.337658 8.555293 9.451392 28 C 13.025696 11.746390 9.601146 8.841507 9.606334 29 C 12.072776 10.950249 8.687159 7.940256 8.597437 30 C 10.729048 9.580813 7.345780 6.566467 7.266098 31 C 14.400157 13.154469 10.974209 10.236582 10.960852 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510023 3.769640 3.836550 2.794793 2.180940 35 H 6.059824 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257682 2.898672 2.195615 2.671415 37 H 9.629049 7.864996 6.519945 5.672734 6.812820 38 H 11.451697 9.805098 8.141238 7.339040 8.390519 39 H 13.615655 12.079058 10.215540 9.441066 10.381696 40 H 12.469092 11.495890 9.143142 8.436064 8.970732 41 H 10.032700 9.047169 6.716811 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499336 5.668195 6.089955 5.494954 4.297066 23 C 6.443088 7.635036 8.235275 7.801057 6.666196 24 C 6.553110 7.636262 8.005423 7.403247 6.311126 25 C 7.860053 8.854171 9.104447 8.441197 7.427834 26 C 8.978157 10.009003 10.353535 9.760302 8.737639 27 C 10.205358 11.173328 11.427579 10.790023 9.824482 28 C 10.446536 11.313107 11.397080 10.665145 9.782318 29 C 9.509702 10.311777 10.280695 9.477072 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806784 12.625483 12.648683 11.896906 11.066913 32 H 5.022104 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477192 6.377098 6.268837 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848443 3.904649 2.692594 37 H 7.301782 8.500317 9.179464 8.815797 7.695209 38 H 9.019570 10.118990 10.601396 10.097355 9.031145 39 H 11.084427 12.076794 12.391899 11.797288 10.820093 40 H 9.928044 10.632420 10.461313 9.592841 8.845141 41 H 7.522089 8.312474 8.234567 7.375504 6.506919 42 H 4.065620 5.020520 5.103037 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024335 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476105 5.552598 4.974127 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361001 33 H 4.654333 5.272038 6.597476 7.208645 8.652890 34 H 3.878789 4.603140 6.249859 6.590045 7.960240 35 H 6.019941 7.085484 9.179678 8.917388 9.955667 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877188 5.059281 4.653593 3.405199 40 H 6.958003 6.194952 5.919795 4.625527 3.406408 41 H 4.481351 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885128 6.084218 5.896029 7.091712 43 H 2.764671 3.472122 5.189039 5.367201 6.681816 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493395 13.745698 13.970248 12.973708 11.643845 33 H 9.498649 10.850586 11.413428 10.727879 9.359917 34 H 8.962726 10.244832 10.626509 9.803559 8.458162 35 H 11.200820 12.229434 12.146158 11.013156 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926097 37 H 2.887131 4.220890 5.270255 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293309 9.444740 9.557066 8.540289 7.252818 43 H 7.687945 8.939152 9.300267 8.493915 7.168937 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831818 4.165772 0.000000 34 H 12.013312 5.238456 3.875789 0.000000 35 H 13.354650 6.164880 7.358868 4.263599 0.000000 36 H 8.635675 6.801068 5.435323 4.512440 5.832502 37 H 6.602038 10.685242 7.203739 6.999236 10.108706 38 H 4.578058 12.489761 9.224883 8.874733 11.476836 39 H 2.673830 14.627312 11.564014 11.055344 13.195006 40 H 2.675628 13.320204 11.360374 10.322330 11.135895 41 H 4.595037 10.901767 8.938421 7.911333 9.007751 42 H 10.880833 4.589658 3.830965 4.538071 6.141136 43 H 10.675094 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610485 2.214448 0.000000 39 H 8.328982 4.661679 2.450520 0.000000 40 H 6.550285 6.335738 4.961976 4.307476 0.000000 41 H 4.118239 4.806562 4.304342 4.960324 2.477911 42 H 2.674515 7.057379 8.464803 10.376232 8.880170 43 H 3.312646 6.016613 7.648390 9.759171 9.028156 41 42 43 41 H 0.000000 42 H 6.517091 0.000000 43 H 6.661536 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989120846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1955 1839. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000032 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000151 -0.000000096 -0.000000073 4 8 -0.000000871 -0.000000063 -0.000000194 5 1 -0.000000937 0.000000172 0.000000027 6 7 -0.000001656 -0.000000534 -0.000000831 7 7 -0.000000934 -0.000000551 -0.000000626 8 7 -0.000000939 -0.000000483 -0.000000639 9 7 0.000000486 0.000000011 0.000000057 10 7 0.000002596 0.000000215 0.000000605 11 6 -0.000001371 -0.000000569 -0.000000752 12 6 -0.000001379 -0.000000516 -0.000000714 13 6 -0.000000506 -0.000000486 -0.000000568 14 6 -0.000000501 -0.000000102 -0.000000188 15 6 -0.000000557 0.000000124 0.000000058 16 6 -0.000000943 0.000000389 0.000000236 17 6 -0.000000989 0.000000621 0.000000446 18 6 -0.000000649 0.000000609 0.000000501 19 6 -0.000000281 0.000000387 0.000000303 20 6 -0.000000245 0.000000120 0.000000095 21 6 -0.000000047 -0.000000081 -0.000000078 22 6 0.000000048 -0.000000036 -0.000000016 23 6 0.000000078 -0.000000007 0.000000006 24 6 0.000000504 0.000000021 0.000000090 25 6 0.000000946 0.000000071 0.000000211 26 6 0.000000976 0.000000060 0.000000238 27 6 0.000001399 0.000000130 0.000000326 28 6 0.000001800 0.000000135 0.000000432 29 6 0.000001774 0.000000126 0.000000420 30 6 0.000001351 0.000000111 0.000000300 31 6 0.000002249 0.000000173 0.000000494 32 1 -0.000001492 -0.000000561 -0.000000771 33 1 -0.000001463 -0.000000545 -0.000000737 34 1 -0.000001228 0.000000397 0.000000195 35 1 -0.000000681 0.000000814 0.000000696 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000002 0.000000018 0.000000022 38 1 0.000000681 0.000000038 0.000000141 39 1 0.000001432 0.000000113 0.000000321 40 1 0.000002082 0.000000164 0.000000476 41 1 0.000001322 0.000000092 0.000000293 42 1 -0.000000221 -0.000000552 -0.000000567 43 1 -0.000000503 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.23D-11 DEPred=-1.04D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.45937049D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 -0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 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D45 0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00000 -0.00000 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08472 -0.00000 0.00000 -0.00004 -0.00004 -3.08476 D80 0.05719 -0.00000 0.00000 -0.00004 -0.00004 0.05715 D81 0.06739 -0.00000 0.00000 -0.00004 -0.00004 0.06735 D82 -3.07389 -0.00000 0.00000 -0.00004 -0.00004 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.313679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190623 5.354106 7.722203 2 9 0 -0.344631 7.429108 1.436369 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037251 5 1 0 1.759634 5.737542 4.981075 6 7 0 5.192518 6.072640 1.650328 7 7 0 4.919210 8.139600 2.530209 8 7 0 4.746493 7.191478 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184442 7.418044 1.456074 12 6 0 4.908888 5.969455 2.936382 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103125 4.109755 16 6 0 1.188527 7.401928 3.214838 17 6 0 0.434561 8.117066 2.295694 18 6 0 0.418750 9.513216 2.279195 19 6 0 1.253075 10.205478 3.141732 20 6 0 2.035531 9.495646 4.013518 21 6 0 2.541457 7.843361 6.467348 22 6 0 2.191635 7.121818 7.591972 23 6 0 1.765942 5.502187 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087254 6.426581 12.139268 27 6 0 0.738336 6.892052 13.397487 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752916 9.169318 12.548701 30 6 0 1.101229 8.693364 11.295447 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385810 7.880669 0.499113 33 1 0 4.813289 5.058849 3.509630 34 1 0 1.163274 6.319334 3.177523 35 1 0 -0.289961 10.011556 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619605 4.619117 9.951757 38 1 0 1.218434 5.359169 11.999965 39 1 0 0.597939 6.196832 14.217701 40 1 0 0.621759 10.233152 12.713739 41 1 0 1.244677 9.382799 10.471215 42 1 0 4.654370 8.595592 4.973355 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811412 5.704893 5.639817 4.204151 4.794879 7 N 6.493146 5.423035 3.637185 4.009017 4.664712 8 N 5.283238 5.490776 3.725147 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244802 5.529119 4.883174 4.602835 5.194134 12 C 5.538203 5.655094 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543346 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664722 4.185789 2.866172 2.986575 23 C 1.683341 8.408547 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844695 8.429407 7.301158 7.222645 27 C 6.056672 12.022046 9.446072 8.642535 8.556398 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301189 8.099754 8.410627 8.370158 30 C 5.010539 10.044415 6.896085 7.027390 7.002976 31 C 8.187783 13.542896 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620215 6.150620 33 H 4.971049 6.043234 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386847 10.877379 8.813490 7.142577 7.049886 39 H 6.740795 12.875146 10.471429 9.423186 9.320716 40 H 7.154150 11.660860 8.233939 9.044429 9.016616 41 H 4.968123 9.379299 5.957593 6.602645 6.610198 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958771 4.654576 12.075053 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709888 18 C 5.917930 4.712109 5.055642 6.865623 13.692061 19 C 5.901173 4.252335 4.626225 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135382 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958111 6.792563 2.305603 7.773702 24 C 8.859986 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269265 10.485815 9.432612 3.716301 4.831590 27 C 12.589954 11.710414 10.701871 4.858516 3.508415 28 C 13.006015 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105383 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573032 13.987001 34 H 4.316015 4.223675 3.700137 5.788179 13.147771 35 H 6.750830 5.610066 6.065013 7.792648 14.367186 36 H 6.286651 4.767131 4.184323 2.555288 9.730583 37 H 9.153806 8.852150 7.634801 3.342289 7.711083 38 H 11.109338 10.540532 9.402673 4.075721 5.629974 39 H 13.381496 12.611311 11.555002 5.821337 3.491205 40 H 12.672836 11.249681 10.561457 4.855650 3.492996 41 H 10.215216 8.837833 8.121252 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791064 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004229 4.741153 3.836111 2.398280 18 C 5.270588 5.757732 5.121288 4.365739 2.801767 19 C 5.105573 5.599199 4.452157 3.868581 2.433043 20 C 4.557696 4.674444 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152515 5.610285 4.727247 5.849970 24 C 9.018859 7.590071 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484798 9.975317 8.100355 7.294060 8.253660 27 C 12.753113 11.299531 9.337672 8.555294 9.451383 28 C 13.025698 11.746397 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940253 8.597435 30 C 10.729042 9.580810 7.345772 6.566464 7.266097 31 C 14.400159 13.154476 10.974212 10.236581 10.960845 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769640 3.836551 2.794793 2.180940 35 H 6.059820 6.716118 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451717 9.805123 8.141263 7.339045 8.390508 39 H 13.615670 12.079078 10.215559 9.441068 10.381685 40 H 12.469079 11.495882 9.143129 8.436060 8.970732 41 H 10.032685 9.047157 6.716794 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443082 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636254 8.005415 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978140 10.008980 10.353514 9.760287 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446527 11.313094 11.397067 10.665135 9.782312 29 C 9.509702 10.311777 10.280695 9.477070 8.637183 30 C 8.183622 9.042793 9.079137 8.294131 7.385328 31 C 11.806775 12.625470 12.648669 11.896895 11.066906 32 H 5.022106 5.272424 5.523187 5.428413 5.116988 33 H 4.326179 5.477188 6.377094 6.268832 5.258803 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301776 8.500310 9.179459 8.815794 7.695207 38 H 9.019546 10.118959 10.601366 10.097337 9.031136 39 H 11.084405 12.076764 12.391869 11.797268 10.820082 40 H 9.928050 10.632428 10.461321 9.592844 8.845140 41 H 7.522101 8.312491 8.234582 7.375513 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272043 6.597485 7.208653 8.652899 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179671 8.917379 9.955655 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973700 11.643837 33 H 9.498667 10.850604 11.413437 10.727880 9.359917 34 H 8.962709 10.244816 10.626500 9.803560 8.458165 35 H 11.200794 12.229407 12.146143 11.013156 9.865952 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293324 9.444754 9.557069 8.540279 7.252808 43 H 7.687969 8.939174 9.300276 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831827 4.165772 0.000000 34 H 12.013303 5.238459 3.875787 0.000000 35 H 13.354634 6.164876 7.358864 4.263599 0.000000 36 H 8.635673 6.801065 5.435323 4.512439 5.832501 37 H 6.602042 10.685247 7.203748 6.999230 10.108700 38 H 4.578058 12.489779 9.224910 8.874708 11.476800 39 H 2.673830 14.627326 11.564037 11.055321 13.194971 40 H 2.675628 13.320190 11.360368 10.322336 11.135905 41 H 4.595037 10.901752 8.938411 7.911345 9.007770 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335742 4.961976 4.307476 0.000000 41 H 4.118231 4.806566 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464829 10.376252 8.880152 43 H 3.312647 6.016620 7.648428 9.759202 9.028141 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661515 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990687392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000036 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3370 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000043 -0.000000091 2 9 -0.000001364 0.000000838 0.000000603 3 9 0.000000113 -0.000000148 -0.000000119 4 8 -0.000000860 -0.000000101 -0.000000222 5 1 -0.000000937 0.000000185 0.000000021 6 7 -0.000001624 -0.000000595 -0.000000766 7 7 -0.000000955 -0.000000501 -0.000000696 8 7 -0.000000867 -0.000000580 -0.000000674 9 7 0.000000495 -0.000000011 0.000000045 10 7 0.000002593 0.000000219 0.000000612 11 6 -0.000001382 -0.000000481 -0.000000725 12 6 -0.000001437 -0.000000547 -0.000000727 13 6 -0.000000570 -0.000000471 -0.000000508 14 6 -0.000000495 -0.000000054 -0.000000182 15 6 -0.000000518 0.000000111 0.000000115 16 6 -0.000000953 0.000000408 0.000000209 17 6 -0.000001011 0.000000606 0.000000426 18 6 -0.000000623 0.000000607 0.000000505 19 6 -0.000000250 0.000000337 0.000000355 20 6 -0.000000228 0.000000216 0.000000104 21 6 -0.000000043 -0.000000105 -0.000000130 22 6 0.000000050 0.000000006 0.000000007 23 6 0.000000079 0.000000020 0.000000009 24 6 0.000000475 0.000000013 0.000000173 25 6 0.000000952 0.000000074 0.000000195 26 6 0.000001000 0.000000069 0.000000187 27 6 0.000001414 0.000000125 0.000000334 28 6 0.000001808 0.000000140 0.000000384 29 6 0.000001757 0.000000143 0.000000415 30 6 0.000001342 0.000000066 0.000000292 31 6 0.000002237 0.000000188 0.000000542 32 1 -0.000001485 -0.000000563 -0.000000787 33 1 -0.000001464 -0.000000517 -0.000000741 34 1 -0.000001237 0.000000382 0.000000203 35 1 -0.000000704 0.000000815 0.000000688 36 1 0.000000255 -0.000000077 -0.000000041 37 1 -0.000000001 0.000000011 0.000000023 38 1 0.000000690 0.000000041 0.000000144 39 1 0.000001439 0.000000108 0.000000336 40 1 0.000002070 0.000000158 0.000000476 41 1 0.000001311 0.000000098 0.000000287 42 1 -0.000000202 -0.000000540 -0.000000576 43 1 -0.000000503 -0.000000649 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000016 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -4.55D-13 DEPred=-2.31D-12 R= 1.97D-01 Trust test= 1.97D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.50193295D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13790 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00001 -0.00001 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05048 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11591 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00001 0.00001 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00000 0.00006 0.00006 -3.08470 D80 0.05715 0.00000 0.00000 0.00006 0.00006 0.05721 D81 0.06735 0.00000 0.00000 0.00006 0.00006 0.06741 D82 -3.07393 0.00000 0.00000 0.00006 0.00006 -3.07387 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.615134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190599 5.354109 7.722196 2 9 0 -0.344621 7.429137 1.436351 3 9 0 2.935299 10.161329 4.811833 4 8 0 2.705959 5.928594 5.037247 5 1 0 1.759614 5.737553 4.981066 6 7 0 5.192521 6.072616 1.650342 7 7 0 4.919218 8.139581 2.530214 8 7 0 4.746491 7.191463 3.479074 9 7 0 1.871248 7.726629 8.747200 10 7 0 -0.085119 9.145820 15.957057 11 6 0 5.184452 7.418019 1.456083 12 6 0 4.908883 5.969437 2.936395 13 6 0 4.399283 7.547556 4.832456 14 6 0 2.894555 7.320997 5.129490 15 6 0 2.003236 8.103134 4.109750 16 6 0 1.188528 7.401944 3.214828 17 6 0 0.434571 8.117088 2.295682 18 6 0 0.418767 9.513238 2.279186 19 6 0 1.253093 10.205494 3.141728 20 6 0 2.035541 9.495655 4.013516 21 6 0 2.541447 7.843363 6.467346 22 6 0 2.191621 7.121821 7.591969 23 6 0 1.765924 5.502189 9.344342 24 6 0 1.638469 6.848872 9.729039 25 6 0 1.271395 7.318900 11.074008 26 6 0 1.087320 6.426584 12.139282 27 6 0 0.738407 6.892053 13.397504 28 6 0 0.568998 8.267552 13.606993 29 6 0 0.752856 9.169310 12.548691 30 6 0 1.101165 8.693358 11.295435 31 6 0 0.208381 8.751767 14.903178 32 1 0 5.385828 7.880640 0.499121 33 1 0 4.813276 5.058834 3.509646 34 1 0 1.163269 6.319351 3.177511 35 1 0 -0.289938 10.011584 1.617421 36 1 0 2.551165 8.921210 6.593091 37 1 0 1.619579 4.619120 9.951751 38 1 0 1.218554 5.359178 11.999989 39 1 0 0.598063 6.196835 14.217728 40 1 0 0.621651 10.233139 12.713720 41 1 0 1.244562 9.382791 10.471191 42 1 0 4.654370 8.595582 4.973358 43 1 0 4.976520 6.932569 5.526990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088366 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801173 4.455813 4.580467 0.967069 0.000000 6 N 6.811402 5.704899 5.639827 4.204147 4.794876 7 N 6.493141 5.423031 3.637194 4.009013 4.664708 8 N 5.283231 5.490777 3.725153 2.861207 3.645719 9 N 2.604125 7.645069 4.748377 4.206355 4.260593 10 N 9.347134 14.624132 11.591817 11.721046 11.640091 11 C 7.244795 5.529120 4.883185 4.602830 5.194130 12 C 5.538193 5.655100 4.998425 3.044358 3.761960 13 C 4.247363 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532690 16 C 5.051153 2.348247 3.635360 2.791875 2.493178 17 C 6.337566 1.348654 4.094335 4.179102 3.824816 18 C 7.075599 2.374155 3.628671 5.068315 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858212 20 C 5.561542 4.071541 1.374771 3.771129 3.890453 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664728 4.185789 2.866172 2.986577 23 C 1.683341 8.408558 6.604443 4.429059 4.369624 24 C 2.562535 8.546228 6.069024 4.898915 4.877802 25 C 3.992491 9.772825 7.075509 6.358728 6.313712 26 C 4.677401 10.844736 8.429404 7.301157 7.222659 27 C 6.056670 12.022087 9.446071 8.642535 8.556410 28 C 6.763770 12.233649 9.302721 9.136623 9.067805 29 C 6.318063 11.301184 8.099762 8.410627 8.370154 30 C 5.010538 10.044406 6.896092 7.027390 7.002971 31 C 8.187782 13.542917 10.547900 10.561477 10.485233 32 H 8.292506 5.824114 5.459498 5.620210 6.150616 33 H 4.971036 6.043243 5.590880 2.744236 3.456962 34 H 4.758284 2.556754 4.535626 2.447693 1.986688 35 H 8.069288 2.589365 4.541899 6.110762 5.812238 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179668 7.672415 5.200701 5.096882 38 H 4.386845 10.877439 8.813482 7.142576 7.049907 39 H 6.740794 12.875202 10.471426 9.423185 9.320734 40 H 7.154149 11.660839 8.233951 9.044429 9.016607 41 H 4.968123 9.379265 5.957605 6.602645 6.610183 42 H 4.912578 6.233853 2.330849 3.303515 4.067924 43 H 3.882244 6.730115 3.886248 2.530466 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008246 6.936249 6.025493 0.000000 10 N 15.555712 14.364401 13.522722 7.604178 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788254 14.302695 13 C 3.595904 2.433340 1.441873 4.663501 12.100457 14 C 4.352421 3.394933 2.484012 3.781471 11.377374 15 C 4.510347 3.316505 2.958774 4.654580 12.075061 16 C 4.499632 3.864046 3.573965 5.583786 12.923919 17 C 5.218660 4.490831 4.566164 6.621071 13.709907 18 C 5.917943 4.712113 5.055647 6.865630 13.692080 19 C 5.901187 4.252343 4.626232 6.160211 12.928510 20 C 5.221907 3.514928 3.597803 5.056106 12.135392 21 C 5.776440 4.608963 3.770538 2.379186 9.932264 22 C 6.738632 5.839262 4.842325 1.342754 8.902517 23 C 8.441836 7.958105 6.792555 2.305603 7.773699 24 C 8.859978 8.015754 6.988507 1.337405 6.858202 25 C 10.282701 9.326121 8.353176 2.437233 5.387201 26 C 11.269243 10.485799 9.432591 3.716299 4.831590 27 C 12.589933 11.710401 10.701851 4.858516 3.508415 28 C 13.006007 11.901085 11.008367 5.060242 2.592687 29 C 12.168572 10.899027 10.105392 4.217045 3.509945 30 C 10.799782 9.576705 8.754404 2.832154 4.831430 31 C 14.410314 13.253565 12.391091 6.458491 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446268 33 H 2.151416 3.234425 2.133893 6.573023 13.986986 34 H 4.316016 4.223669 3.700135 5.788187 13.147784 35 H 6.750844 5.610070 6.065019 7.792656 14.367207 36 H 6.286654 4.767136 4.184326 2.555288 9.730586 37 H 9.153794 8.852144 7.634793 3.342288 7.711078 38 H 11.109302 10.540502 9.402637 4.075717 5.629975 39 H 13.381467 12.611289 11.554974 5.821336 3.491206 40 H 12.672851 11.249705 10.561476 4.855654 3.492996 41 H 10.215235 8.837861 8.121276 2.471388 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543456 11.802752 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198984 3.791069 2.563593 1.563987 0.000000 16 C 4.365874 3.996328 3.598176 2.565737 1.398679 17 C 4.873910 5.004237 4.741153 3.836111 2.398280 18 C 5.270597 5.757742 5.121289 4.365739 2.801767 19 C 5.105586 5.599209 4.452157 3.868580 2.433043 20 C 4.557706 4.674452 3.170651 2.590837 1.396216 21 C 5.681474 4.645854 2.492373 1.478990 2.432162 22 C 6.833291 5.512338 3.559485 2.568578 3.622750 23 C 8.808029 7.152503 5.610279 4.727246 5.849974 24 C 9.018854 7.590061 5.664519 4.791295 5.769111 25 C 10.383946 9.015160 6.985194 6.162139 7.046383 26 C 11.484780 9.975292 8.100332 7.294056 8.253672 27 C 12.753097 11.299508 9.337652 8.555292 9.451396 28 C 13.025695 11.746386 9.601145 8.841507 9.606336 29 C 12.072780 10.950250 8.687163 7.940257 8.597436 30 C 10.729053 9.580814 7.345784 6.566468 7.266097 31 C 14.400157 13.154466 10.974207 10.236582 10.960854 32 H 1.081825 3.133764 4.456681 5.287717 4.952582 33 H 3.149706 1.080257 2.848676 3.379759 4.186193 34 H 4.510022 3.769642 3.836550 2.794793 2.180940 35 H 6.059831 6.716128 6.196505 5.451135 3.887484 36 H 5.965118 5.257682 2.898672 2.195615 2.671415 37 H 9.629046 7.864991 6.519944 5.672734 6.812820 38 H 11.451686 9.805084 8.141226 7.339037 8.390524 39 H 13.615647 12.079046 10.215530 9.441064 10.381701 40 H 12.469100 11.495895 9.143150 8.436066 8.970730 41 H 10.032709 9.047176 6.716821 5.958796 6.533073 42 H 3.746847 3.333261 1.087788 2.178507 2.831401 43 H 4.105019 2.764666 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277762 3.001215 22 C 4.499337 5.668195 6.089955 5.494954 4.297066 23 C 6.443089 7.635038 8.235276 7.801057 6.666196 24 C 6.553112 7.636264 8.005424 7.403248 6.311127 25 C 7.860056 8.854174 9.104449 8.441198 7.427835 26 C 8.978165 10.009013 10.353544 9.760308 8.737642 27 C 10.205365 11.173338 11.427588 10.790029 9.824486 28 C 10.446540 11.313111 11.397083 10.665148 9.782320 29 C 9.509700 10.311774 10.280692 9.477071 8.637187 30 C 8.183617 9.042786 9.079130 8.294128 7.385328 31 C 11.806788 12.625488 12.648686 11.896909 11.066915 32 H 5.022105 5.272427 5.523197 5.428427 5.116998 33 H 4.326185 5.477197 6.377104 6.268842 5.258810 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904648 2.692594 37 H 7.301783 8.500318 9.179465 8.815798 7.695209 38 H 9.019581 10.119005 10.601409 10.097363 9.031149 39 H 11.084437 12.076808 12.391911 11.797296 10.820097 40 H 9.928040 10.632412 10.461306 9.592836 8.845141 41 H 7.522081 8.312463 8.234555 7.375496 6.506916 42 H 4.065619 5.020519 5.103037 4.185137 2.930818 43 H 4.462655 5.698574 6.162889 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556705 1.471262 0.000000 26 C 6.024334 4.730844 3.021042 2.508259 1.401755 27 C 7.223782 5.989061 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220158 4.265554 2.794515 29 C 6.476106 5.552599 4.974126 3.757550 2.422311 30 C 5.109535 4.168271 3.798977 2.478794 1.402549 31 C 8.799526 7.748790 6.624677 5.695426 4.224411 32 H 6.611475 7.815834 9.848790 10.014920 11.361001 33 H 4.654331 5.272035 6.597470 7.208640 8.652884 34 H 3.878789 4.603141 6.249861 6.590048 7.960243 35 H 6.019941 7.085484 9.179680 8.917389 9.955669 36 H 1.085201 2.089218 4.458217 3.868045 4.927863 37 H 4.835976 3.487021 1.081745 2.240927 2.944403 38 H 6.207363 4.846071 2.715239 2.748223 2.168120 39 H 8.158200 6.877188 5.059281 4.653593 3.405199 40 H 6.958005 6.194953 5.919794 4.625527 3.406408 41 H 4.481353 3.781379 4.074393 2.669588 2.150292 42 H 2.694861 3.885129 6.084218 5.896029 7.091711 43 H 2.764669 3.472120 5.189036 5.367197 6.681812 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493390 13.745694 13.970249 12.973713 11.643850 33 H 9.498637 10.850575 11.413421 10.727878 9.359917 34 H 8.962735 10.244840 10.626512 9.803557 8.458160 35 H 11.200831 12.229444 12.146162 11.013152 9.865943 36 H 6.255097 7.328274 7.317860 6.226126 4.926099 37 H 2.887130 4.220889 5.270254 5.310324 4.321303 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293302 9.444735 9.557067 8.540295 7.252826 43 H 7.687932 8.939140 9.300262 8.493917 7.168941 31 32 33 34 35 31 C 0.000000 32 H 15.331069 0.000000 33 H 12.831811 4.165772 0.000000 34 H 12.013315 5.238454 3.875792 0.000000 35 H 13.354654 6.164887 7.358874 4.263599 0.000000 36 H 8.635676 6.801071 5.435322 4.512440 5.832501 37 H 6.602036 10.685240 7.203733 6.999238 10.108707 38 H 4.578058 12.489751 9.224866 8.874745 11.476852 39 H 2.673830 14.627306 11.564000 11.055355 13.195021 40 H 2.675627 13.320213 11.360376 10.322324 11.135885 41 H 4.595037 10.901776 8.938425 7.911325 9.007736 42 H 10.880833 4.589659 3.830965 4.538070 6.141136 43 H 10.675089 5.132820 2.758117 4.520727 7.245733 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610482 2.214449 0.000000 39 H 8.328981 4.661678 2.450520 0.000000 40 H 6.550289 6.335736 4.961976 4.307476 0.000000 41 H 4.118244 4.806560 4.304342 4.960324 2.477911 42 H 2.674517 7.057379 8.464791 10.376222 8.880181 43 H 3.312644 6.016611 7.648371 9.759155 9.028164 41 42 43 41 H 0.000000 42 H 6.517105 0.000000 43 H 6.661548 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5988069076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3078 2930. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 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 -0.000000347 -0.000000035 -0.000000106 2 9 -0.000001391 0.000000835 0.000000609 3 9 0.000000145 -0.000000072 -0.000000056 4 8 -0.000000895 -0.000000008 -0.000000159 5 1 -0.000000922 0.000000162 0.000000039 6 7 -0.000001730 -0.000000518 -0.000000815 7 7 -0.000000889 -0.000000528 -0.000000599 8 7 -0.000001043 -0.000000440 -0.000000611 9 7 0.000000460 0.000000015 0.000000141 10 7 0.000002600 0.000000213 0.000000607 11 6 -0.000001358 -0.000000625 -0.000000768 12 6 -0.000001269 -0.000000533 -0.000000747 13 6 -0.000000445 -0.000000488 -0.000000587 14 6 -0.000000511 -0.000000216 -0.000000195 15 6 -0.000000606 0.000000226 -0.000000025 16 6 -0.000000944 0.000000347 0.000000258 17 6 -0.000000971 0.000000598 0.000000463 18 6 -0.000000688 0.000000631 0.000000489 19 6 -0.000000265 0.000000411 0.000000296 20 6 -0.000000221 0.000000050 0.000000104 21 6 -0.000000045 -0.000000034 -0.000000013 22 6 0.000000048 -0.000000089 -0.000000081 23 6 0.000000053 -0.000000004 0.000000041 24 6 0.000000548 0.000000047 -0.000000003 25 6 0.000000940 0.000000042 0.000000223 26 6 0.000000970 0.000000072 0.000000250 27 6 0.000001407 0.000000063 0.000000297 28 6 0.000001798 0.000000154 0.000000448 29 6 0.000001791 0.000000137 0.000000375 30 6 0.000001347 0.000000137 0.000000316 31 6 0.000002238 0.000000183 0.000000511 32 1 -0.000001499 -0.000000556 -0.000000759 33 1 -0.000001458 -0.000000542 -0.000000754 34 1 -0.000001213 0.000000406 0.000000184 35 1 -0.000000660 0.000000821 0.000000690 36 1 0.000000258 -0.000000097 -0.000000048 37 1 0.000000001 0.000000033 0.000000011 38 1 0.000000676 0.000000046 0.000000150 39 1 0.000001429 0.000000114 0.000000324 40 1 0.000002083 0.000000171 0.000000480 41 1 0.000001324 0.000000087 0.000000301 42 1 -0.000000249 -0.000000560 -0.000000561 43 1 -0.000000498 -0.000000653 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000020 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.59D-11 DEPred=-5.62D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.59486207D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 -0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 -0.00000 0.00000 -0.00000 -0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 -0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 0.00000 0.00000 0.00000 0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 -0.00000 0.00000 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0.11154 -0.00000 0.00000 -0.00000 -0.00000 0.11154 D46 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D47 -1.93251 -0.00000 0.00000 -0.00001 -0.00001 -1.93252 D48 1.21313 -0.00000 0.00000 -0.00000 -0.00000 1.21312 D49 2.25161 -0.00000 0.00000 -0.00000 -0.00000 2.25161 D50 -0.88594 -0.00000 0.00000 -0.00000 -0.00000 -0.88594 D51 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D52 -0.02724 -0.00000 0.00000 -0.00000 -0.00000 -0.02724 D53 -0.02159 -0.00000 0.00000 0.00000 0.00000 -0.02159 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D56 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D57 -3.03560 -0.00000 0.00000 -0.00000 -0.00000 -3.03560 D58 0.06824 -0.00000 0.00000 -0.00000 -0.00000 0.06824 D59 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D60 -0.05237 0.00000 0.00000 0.00000 0.00000 -0.05237 D61 0.05272 0.00000 0.00000 0.00000 0.00000 0.05272 D62 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 -0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 -0.00000 0.00000 -0.00000 -0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 0.00000 0.00000 0.00000 0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00001 0.00001 -3.12266 D73 -3.06793 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00001 -0.00001 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08470 -0.00000 0.00000 -0.00006 -0.00006 -3.08476 D80 0.05721 -0.00000 0.00000 -0.00006 -0.00006 0.05715 D81 0.06741 -0.00000 0.00000 -0.00006 -0.00006 0.06734 D82 -3.07387 -0.00000 0.00000 -0.00006 -0.00006 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.431033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190624 5.354106 7.722203 2 9 0 -0.344631 7.429106 1.436369 3 9 0 2.935288 10.161327 4.811830 4 8 0 2.705978 5.928590 5.037252 5 1 0 1.759634 5.737541 4.981076 6 7 0 5.192517 6.072643 1.650327 7 7 0 4.919209 8.139602 2.530210 8 7 0 4.746492 7.191479 3.479067 9 7 0 1.871256 7.726625 8.747202 10 7 0 -0.085135 9.145831 15.957049 11 6 0 5.184441 7.418046 1.456074 12 6 0 4.908888 5.969457 2.936381 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894564 7.320995 5.129492 15 6 0 2.003235 8.103124 4.109755 16 6 0 1.188527 7.401926 3.214838 17 6 0 0.434562 8.117064 2.295694 18 6 0 0.418750 9.513214 2.279194 19 6 0 1.253075 10.205477 3.141731 20 6 0 2.035531 9.495645 4.013518 21 6 0 2.541457 7.843360 6.467348 22 6 0 2.191635 7.121817 7.591973 23 6 0 1.765942 5.502186 9.344348 24 6 0 1.638477 6.848870 9.729041 25 6 0 1.271398 7.318899 11.074009 26 6 0 1.087250 6.426581 12.139267 27 6 0 0.738333 6.892052 13.397487 28 6 0 0.568991 8.267558 13.606989 29 6 0 0.752920 9.169319 12.548702 30 6 0 1.101232 8.693364 11.295448 31 6 0 0.208369 8.751775 14.903171 32 1 0 5.385809 7.880673 0.499113 33 1 0 4.813289 5.058850 3.509628 34 1 0 1.163275 6.319333 3.177524 35 1 0 -0.289960 10.011554 1.617431 36 1 0 2.551169 8.921207 6.593092 37 1 0 1.619606 4.619117 9.951758 38 1 0 1.218428 5.359169 11.999964 39 1 0 0.597933 6.196832 14.217700 40 1 0 0.621766 10.233153 12.713741 41 1 0 1.244684 9.382799 10.471216 42 1 0 4.654369 8.595592 4.973356 43 1 0 4.976534 6.932579 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801170 4.455813 4.580467 0.967069 0.000000 6 N 6.811413 5.704891 5.639816 4.204151 4.794879 7 N 6.493147 5.423034 3.637184 4.009018 4.664713 8 N 5.283238 5.490775 3.725146 2.861211 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260589 10 N 9.347135 14.624111 11.591811 11.721046 11.640086 11 C 7.244803 5.529118 4.883173 4.602836 5.194135 12 C 5.538204 5.655092 4.998418 3.044362 3.761962 13 C 4.247367 5.835424 2.995910 2.351664 3.204067 14 C 3.329615 4.913576 2.858331 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493178 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832581 19 C 6.737620 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369620 24 C 2.562535 8.546216 6.069024 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844694 8.429407 7.301158 7.222644 27 C 6.056672 12.022046 9.446072 8.642535 8.556397 28 C 6.763771 12.233630 9.302717 9.136623 9.067800 29 C 6.318064 11.301191 8.099753 8.410627 8.370158 30 C 5.010539 10.044417 6.896084 7.027390 7.002977 31 C 8.187784 13.542896 10.547895 10.561477 10.485229 32 H 8.292513 5.824114 5.459484 5.620215 6.150621 33 H 4.971050 6.043232 5.590875 2.744238 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416026 9.179657 7.672416 5.200701 5.096878 38 H 4.386848 10.877377 8.813490 7.142577 7.049884 39 H 6.740796 12.875144 10.471429 9.423186 9.320715 40 H 7.154150 11.660863 8.233938 9.044428 9.016617 41 H 4.968123 9.379302 5.957592 6.602645 6.610199 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882251 6.730114 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936249 6.025497 0.000000 10 N 15.555719 14.364399 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525203 12 C 1.320996 2.207852 1.346929 6.788261 14.302706 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510340 3.316504 2.958771 4.654577 12.075053 16 C 4.499626 3.864048 3.573964 5.583779 12.923906 17 C 5.218649 4.490832 4.566161 6.621064 13.709889 18 C 5.917927 4.712107 5.055641 6.865624 13.692062 19 C 5.901170 4.252333 4.626223 6.160207 12.928497 20 C 5.221895 3.514920 3.597796 5.056103 12.135383 21 C 5.776440 4.608961 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441848 7.958111 6.792563 2.305603 7.773702 24 C 8.859987 8.015757 6.988514 1.337404 6.858203 25 C 10.282710 9.326124 8.353183 2.437233 5.387201 26 C 11.269266 10.485816 9.432613 3.716301 4.831590 27 C 12.589955 11.710415 10.701872 4.858516 3.508415 28 C 13.006015 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899012 10.105383 4.217042 3.509945 30 C 10.799776 9.576690 8.754393 2.832151 4.831430 31 C 14.410322 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446265 33 H 2.151416 3.234425 2.133893 6.573033 13.987003 34 H 4.316014 4.223675 3.700137 5.788180 13.147771 35 H 6.750827 5.610064 6.065011 7.792649 14.367187 36 H 6.286650 4.767130 4.184323 2.555288 9.730583 37 H 9.153807 8.852150 7.634801 3.342289 7.711083 38 H 11.109340 10.540533 9.402675 4.075721 5.629974 39 H 13.381498 12.611312 11.555003 5.821337 3.491205 40 H 12.672835 11.249679 10.561456 4.855650 3.492996 41 H 10.215215 8.837831 8.121250 2.471382 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976756 3.231226 2.076993 4.543466 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198979 3.791063 2.563593 1.563988 0.000000 16 C 4.365872 3.996323 3.598176 2.565738 1.398679 17 C 4.873904 5.004228 4.741153 3.836111 2.398280 18 C 5.270585 5.757730 5.121288 4.365739 2.801767 19 C 5.105570 5.599197 4.452156 3.868581 2.433043 20 C 4.557694 4.674443 3.170650 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512344 3.559488 2.568578 3.622748 23 C 8.808038 7.152516 5.610285 4.727247 5.849970 24 C 9.018859 7.590072 5.664526 4.791295 5.769106 25 C 10.383950 9.015171 6.985201 6.162139 7.046377 26 C 11.484799 9.975319 8.100356 7.294060 8.253660 27 C 12.753113 11.299533 9.337673 8.555294 9.451383 28 C 13.025697 11.746397 9.601150 8.841506 9.606329 29 C 12.072769 10.950247 8.687153 7.940253 8.597435 30 C 10.729041 9.580810 7.345772 6.566464 7.266098 31 C 14.400158 13.154476 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952578 33 H 3.149706 1.080257 2.848676 3.379758 4.186187 34 H 4.510026 3.769639 3.836551 2.794793 2.180940 35 H 6.059817 6.716115 6.196504 5.451135 3.887483 36 H 5.965113 5.257681 2.898672 2.195615 2.671415 37 H 9.629055 7.865005 6.519949 5.672734 6.812817 38 H 11.451719 9.805126 8.141265 7.339045 8.390508 39 H 13.615672 12.079080 10.215560 9.441068 10.381685 40 H 12.469078 11.495881 9.143128 8.436060 8.970733 41 H 10.032683 9.047157 6.716792 5.958789 6.533082 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983466 4.277763 3.001215 22 C 4.499332 5.668191 6.089952 5.494952 4.297065 23 C 6.443082 7.635030 8.235270 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403243 6.311123 25 C 7.860046 8.854161 9.104438 8.441191 7.427830 26 C 8.978140 10.008980 10.353513 9.760288 8.737631 27 C 10.205341 11.173305 11.427557 10.790008 9.824474 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509703 10.311778 10.280697 9.477072 8.637184 30 C 8.183623 9.042795 9.079139 8.294133 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066906 32 H 5.022105 5.272422 5.523184 5.428410 5.116986 33 H 4.326177 5.477185 6.377092 6.268831 5.258802 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090203 2.177626 3.378654 36 H 3.946847 4.857397 4.848443 3.904650 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019545 10.118957 10.601365 10.097336 9.031136 39 H 11.084404 12.076763 12.391868 11.797268 10.820082 40 H 9.928051 10.632430 10.461323 9.592846 8.845141 41 H 7.522103 8.312494 8.234586 7.375515 6.506922 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024338 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777515 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624680 5.695426 4.224411 32 H 6.611472 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272044 6.597486 7.208655 8.652900 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019941 7.085481 9.179672 8.917380 9.955657 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207371 4.846076 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957998 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074396 2.669587 2.150292 42 H 2.694859 3.885129 6.084221 5.896032 7.091714 43 H 2.764673 3.472127 5.189047 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493405 13.745706 13.970248 12.973699 11.643836 33 H 9.498670 10.850606 11.413438 10.727880 9.359917 34 H 8.962708 10.244815 10.626500 9.803561 8.458166 35 H 11.200794 12.229407 12.146145 11.013158 9.865955 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220892 5.270259 5.310330 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293325 9.444754 9.557068 8.540278 7.252806 43 H 7.687971 8.939175 9.300276 8.493909 7.168929 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831828 4.165772 0.000000 34 H 12.013303 5.238460 3.875786 0.000000 35 H 13.354635 6.164872 7.358861 4.263599 0.000000 36 H 8.635673 6.801064 5.435323 4.512439 5.832502 37 H 6.602042 10.685247 7.203750 6.999230 10.108701 38 H 4.578057 12.489781 9.224914 8.874707 11.476799 39 H 2.673830 14.627327 11.564040 11.055320 13.194970 40 H 2.675628 13.320188 11.360368 10.322338 11.135908 41 H 4.595037 10.901750 8.938411 7.911347 9.007774 42 H 10.880834 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610491 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550278 6.335743 4.961976 4.307476 0.000000 41 H 4.118230 4.806566 4.304342 4.960324 2.477911 42 H 2.674513 7.057381 8.464830 10.376252 8.880149 43 H 3.312647 6.016620 7.648431 9.759204 9.028140 41 42 43 41 H 0.000000 42 H 6.517064 0.000000 43 H 6.661513 1.782107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149018 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990968125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2843 2585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2824 1245. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 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 -0.000000377 -0.000000043 -0.000000077 2 9 -0.000001358 0.000000840 0.000000603 3 9 0.000000112 -0.000000161 -0.000000133 4 8 -0.000000847 -0.000000122 -0.000000234 5 1 -0.000000946 0.000000189 0.000000016 6 7 -0.000001589 -0.000000604 -0.000000764 7 7 -0.000000973 -0.000000504 -0.000000718 8 7 -0.000000820 -0.000000606 -0.000000680 9 7 0.000000506 -0.000000013 0.000000014 10 7 0.000002593 0.000000218 0.000000607 11 6 -0.000001392 -0.000000456 -0.000000712 12 6 -0.000001486 -0.000000539 -0.000000725 13 6 -0.000000598 -0.000000467 -0.000000495 14 6 -0.000000490 -0.000000013 -0.000000186 15 6 -0.000000499 0.000000068 0.000000148 16 6 -0.000000953 0.000000425 0.000000202 17 6 -0.000001016 0.000000620 0.000000418 18 6 -0.000000605 0.000000595 0.000000509 19 6 -0.000000264 0.000000328 0.000000352 20 6 -0.000000233 0.000000249 0.000000113 21 6 -0.000000041 -0.000000124 -0.000000157 22 6 0.000000053 0.000000027 0.000000033 23 6 0.000000092 0.000000021 -0.000000005 24 6 0.000000450 -0.000000002 0.000000210 25 6 0.000000959 0.000000085 0.000000190 26 6 0.000001004 0.000000072 0.000000177 27 6 0.000001414 0.000000147 0.000000344 28 6 0.000001811 0.000000130 0.000000370 29 6 0.000001747 0.000000140 0.000000429 30 6 0.000001342 0.000000050 0.000000286 31 6 0.000002240 0.000000188 0.000000547 32 1 -0.000001481 -0.000000565 -0.000000793 33 1 -0.000001467 -0.000000520 -0.000000732 34 1 -0.000001243 0.000000379 0.000000206 35 1 -0.000000711 0.000000812 0.000000693 36 1 0.000000254 -0.000000071 -0.000000039 37 1 -0.000000002 0.000000006 0.000000027 38 1 0.000000694 0.000000037 0.000000142 39 1 0.000001441 0.000000109 0.000000336 40 1 0.000002068 0.000000156 0.000000476 41 1 0.000001308 0.000000101 0.000000284 42 1 -0.000000189 -0.000000535 -0.000000578 43 1 -0.000000504 -0.000000649 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000731 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 0.000000024 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.82D-11 DEPred=-6.43D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.93682509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42734 0.57266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 -0.00000 0.00000 3.34954 R2 3.18105 -0.00000 -0.00000 0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 -0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 -0.00000 0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 -0.00000 0.00000 2.72474 R13 2.53744 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2.61013 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 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 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 0.00000 2.61746 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 1.55401 0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A3 1.78764 0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 -0.00000 0.00000 2.11315 A7 2.25399 -0.00000 -0.00000 0.00000 -0.00000 2.25399 A8 1.95791 0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 -0.00000 0.00000 2.21613 A14 2.14160 -0.00000 -0.00000 0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A19 1.88464 -0.00000 -0.00000 0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 -0.00000 0.00000 -0.00000 1.83582 A22 1.95569 0.00000 -0.00000 0.00000 -0.00000 1.95569 A23 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 -0.00000 0.00000 1.93384 A25 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 -0.00000 0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 0.00000 2.07378 A31 2.13709 -0.00000 -0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 -0.00000 0.00000 -0.00000 2.07093 A33 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12867 -0.00000 -0.00000 0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A37 2.06188 -0.00000 -0.00000 0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 -0.00000 0.00000 2.14243 A39 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 A41 2.08579 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2.10956 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06868 A61 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09712 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 -0.00000 0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 -0.00000 0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 -0.00000 -0.00000 -0.00000 3.08069 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 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-0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 -0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 -0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 -0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 -0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 -0.00000 0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 -0.00000 0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 -0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 -0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 -0.00000 0.00000 0.06824 D59 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 -0.00000 0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 -0.00000 0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 -0.00000 0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 -0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 -0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 -0.00000 0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 -0.00000 0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 -0.00000 0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 -0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 -0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 -0.00000 -0.00000 -0.00000 -3.06792 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D78 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D79 -3.08476 0.00000 0.00004 0.00000 0.00004 -3.08473 D80 0.05715 0.00000 0.00003 0.00000 0.00003 0.05718 D81 0.06734 0.00000 0.00004 0.00000 0.00004 0.06738 D82 -3.07393 0.00000 0.00004 0.00000 0.00004 -3.07390 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 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 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.629466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190610 5.354108 7.722199 2 9 0 -0.344625 7.429123 1.436358 3 9 0 2.935294 10.161328 4.811832 4 8 0 2.705967 5.928592 5.037249 5 1 0 1.759623 5.737548 4.981070 6 7 0 5.192519 6.072628 1.650335 7 7 0 4.919214 8.139590 2.530213 8 7 0 4.746491 7.191470 3.479071 9 7 0 1.871251 7.726627 8.747201 10 7 0 -0.085125 9.145825 15.957054 11 6 0 5.184447 7.418031 1.456079 12 6 0 4.908885 5.969446 2.936389 13 6 0 4.399285 7.547559 4.832454 14 6 0 2.894558 7.320996 5.129491 15 6 0 2.003236 8.103130 4.109752 16 6 0 1.188528 7.401936 3.214832 17 6 0 0.434567 8.117078 2.295687 18 6 0 0.418760 9.513228 2.279189 19 6 0 1.253085 10.205486 3.141729 20 6 0 2.035536 9.495651 4.013517 21 6 0 2.541451 7.843362 6.467347 22 6 0 2.191627 7.121819 7.591971 23 6 0 1.765932 5.502188 9.344345 24 6 0 1.638472 6.848871 9.729040 25 6 0 1.271396 7.318900 11.074009 26 6 0 1.087290 6.426583 12.139276 27 6 0 0.738375 6.892052 13.397497 28 6 0 0.568995 8.267554 13.606991 29 6 0 0.752884 9.169314 12.548696 30 6 0 1.101194 8.693361 11.295441 31 6 0 0.208376 8.751770 14.903175 32 1 0 5.385820 7.880654 0.499118 33 1 0 4.813281 5.058841 3.509638 34 1 0 1.163272 6.319343 3.177516 35 1 0 -0.289947 10.011571 1.617425 36 1 0 2.551166 8.921209 6.593091 37 1 0 1.619590 4.619119 9.951754 38 1 0 1.218500 5.359174 11.999978 39 1 0 0.598008 6.196834 14.217716 40 1 0 0.621700 10.233145 12.713729 41 1 0 1.244614 9.382795 10.471202 42 1 0 4.654369 8.595586 4.973357 43 1 0 4.976526 6.932573 5.526986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088364 0.000000 3 F 5.668700 5.442116 0.000000 4 O 2.793668 4.952183 4.244933 0.000000 5 H 2.801172 4.455813 4.580467 0.967069 0.000000 6 N 6.811407 5.704895 5.639822 4.204149 4.794878 7 N 6.493144 5.423032 3.637190 4.009015 4.664711 8 N 5.283234 5.490776 3.725150 2.861209 3.645720 9 N 2.604125 7.645066 4.748377 4.206355 4.260591 10 N 9.347134 14.624124 11.591814 11.721046 11.640089 11 C 7.244798 5.529119 4.883179 4.602833 5.194132 12 C 5.538198 5.655096 4.998422 3.044360 3.761961 13 C 4.247364 5.835424 2.995911 2.351663 3.204067 14 C 3.329614 4.913576 2.858330 1.408142 1.953821 15 C 4.543348 3.621294 2.365973 2.466312 2.532691 16 C 5.051151 2.348247 3.635360 2.791875 2.493178 17 C 6.337565 1.348654 4.094335 4.179102 3.824816 18 C 7.075598 2.374155 3.628671 5.068316 4.832580 19 C 6.737621 3.628934 2.370869 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814798 2.875554 2.395535 2.693460 22 C 1.772503 6.664726 4.185789 2.866172 2.986576 23 C 1.683341 8.408554 6.604443 4.429059 4.369622 24 C 2.562535 8.546223 6.069024 4.898914 4.877800 25 C 3.992492 9.772818 7.075508 6.358728 6.313710 26 C 4.677401 10.844718 8.429406 7.301157 7.222652 27 C 6.056671 12.022070 9.446071 8.642535 8.556405 28 C 6.763770 12.233641 9.302719 9.136623 9.067803 29 C 6.318064 11.301187 8.099758 8.410627 8.370156 30 C 5.010538 10.044411 6.896089 7.027390 7.002973 31 C 8.187783 13.542908 10.547898 10.561477 10.485231 32 H 8.292509 5.824113 5.459491 5.620213 6.150619 33 H 4.971042 6.043238 5.590878 2.744237 3.456962 34 H 4.758282 2.556755 4.535626 2.447693 1.986688 35 H 8.069287 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099494 2.204163 3.376443 3.655250 37 H 2.416027 9.179664 7.672416 5.200701 5.096880 38 H 4.386846 10.877413 8.813485 7.142576 7.049897 39 H 6.740795 12.875178 10.471427 9.423186 9.320725 40 H 7.154149 11.660850 8.233946 9.044429 9.016611 41 H 4.968123 9.379281 5.957599 6.602645 6.610190 42 H 4.912578 6.233854 2.330849 3.303515 4.067924 43 H 3.882247 6.730115 3.886249 2.530465 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008248 6.936249 6.025495 0.000000 10 N 15.555715 14.364400 13.522724 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014546 15.525203 12 C 1.320996 2.207852 1.346929 6.788257 14.302700 13 C 3.595904 2.433339 1.441873 4.663503 12.100459 14 C 4.352421 3.394933 2.484012 3.781470 11.377374 15 C 4.510343 3.316505 2.958772 4.654579 12.075058 16 C 4.499629 3.864047 3.573965 5.583783 12.923914 17 C 5.218655 4.490831 4.566162 6.621068 13.709900 18 C 5.917935 4.712110 5.055644 6.865628 13.692073 19 C 5.901179 4.252338 4.626228 6.160210 12.928505 20 C 5.221901 3.514924 3.597799 5.056105 12.135388 21 C 5.776440 4.608962 3.770538 2.379186 9.932263 22 C 6.738634 5.839262 4.842327 1.342754 8.902517 23 C 8.441842 7.958108 6.792558 2.305603 7.773701 24 C 8.859982 8.015755 6.988510 1.337405 6.858202 25 C 10.282705 9.326122 8.353179 2.437233 5.387201 26 C 11.269253 10.485806 9.432600 3.716300 4.831590 27 C 12.589942 11.710406 10.701860 4.858516 3.508415 28 C 13.006010 11.901084 11.008370 5.060241 2.592687 29 C 12.168570 10.899021 10.105388 4.217044 3.509945 30 C 10.799780 9.576699 8.754399 2.832153 4.831430 31 C 14.410318 13.253564 12.391093 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573027 13.986993 34 H 4.316015 4.223672 3.700136 5.788184 13.147778 35 H 6.750836 5.610067 6.065015 7.792654 14.367200 36 H 6.286652 4.767133 4.184325 2.555288 9.730585 37 H 9.153800 8.852147 7.634797 3.342288 7.711080 38 H 11.109318 10.540515 9.402653 4.075719 5.629974 39 H 13.381481 12.611299 11.554987 5.821337 3.491205 40 H 12.672844 11.249694 10.561468 4.855652 3.492996 41 H 10.215226 8.837848 8.121265 2.471385 5.649684 42 H 4.206828 2.499406 2.052540 4.768934 11.975273 43 H 3.976755 3.231227 2.076993 4.543460 11.802758 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198982 3.791067 2.563593 1.563987 0.000000 16 C 4.365873 3.996326 3.598176 2.565738 1.398679 17 C 4.873907 5.004232 4.741152 3.836111 2.398280 18 C 5.270592 5.757736 5.121288 4.365739 2.801767 19 C 5.105578 5.599203 4.452157 3.868580 2.433043 20 C 4.557700 4.674448 3.170651 2.590838 1.396216 21 C 5.681474 4.645855 2.492373 1.478990 2.432161 22 C 6.833292 5.512340 3.559486 2.568578 3.622749 23 C 8.808033 7.152509 5.610281 4.727246 5.849972 24 C 9.018856 7.590066 5.664522 4.791295 5.769109 25 C 10.383948 9.015165 6.985197 6.162139 7.046381 26 C 11.484788 9.975304 8.100342 7.294058 8.253667 27 C 12.753104 11.299519 9.337661 8.555293 9.451390 28 C 13.025696 11.746391 9.601147 8.841506 9.606333 29 C 12.072775 10.950249 8.687159 7.940256 8.597436 30 C 10.729047 9.580812 7.345779 6.566466 7.266098 31 C 14.400158 13.154470 10.974209 10.236582 10.960851 32 H 1.081825 3.133764 4.456681 5.287717 4.952580 33 H 3.149706 1.080257 2.848676 3.379758 4.186190 34 H 4.510024 3.769641 3.836550 2.794793 2.180940 35 H 6.059825 6.716122 6.196504 5.451135 3.887484 36 H 5.965116 5.257681 2.898672 2.195615 2.671415 37 H 9.629050 7.864997 6.519946 5.672734 6.812819 38 H 11.451700 9.805102 8.141242 7.339041 8.390517 39 H 13.615658 12.079061 10.215543 9.441066 10.381694 40 H 12.469090 11.495889 9.143140 8.436063 8.970732 41 H 10.032698 9.047168 6.716809 5.958793 6.533077 42 H 3.746847 3.333261 1.087788 2.178507 2.831402 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550227 4.681520 4.983466 4.277763 3.001215 22 C 4.499335 5.668194 6.089954 5.494953 4.297065 23 C 6.443087 7.635035 8.235274 7.801056 6.666195 24 C 6.553109 7.636261 8.005421 7.403246 6.311126 25 C 7.860052 8.854169 9.104445 8.441195 7.427833 26 C 8.978154 10.008999 10.353532 9.760299 8.737637 27 C 10.205355 11.173324 11.427575 10.790020 9.824481 28 C 10.446535 11.313104 11.397077 10.665143 9.782317 29 C 9.509701 10.311776 10.280695 9.477071 8.637186 30 C 8.183620 9.042790 9.079135 8.294131 7.385329 31 C 11.806782 12.625481 12.648680 11.896904 11.066912 32 H 5.022105 5.272424 5.523191 5.428419 5.116993 33 H 4.326181 5.477191 6.377098 6.268836 5.258806 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946848 4.857397 4.848442 3.904649 2.692594 37 H 7.301781 8.500315 9.179463 8.815796 7.695209 38 H 9.019566 10.118985 10.601391 10.097352 9.031144 39 H 11.084423 12.076789 12.391893 11.797284 10.820091 40 H 9.928045 10.632420 10.461314 9.592841 8.845141 41 H 7.522091 8.312477 8.234569 7.375505 6.506919 42 H 4.065620 5.020520 5.103038 4.185137 2.930818 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024336 4.730845 3.021043 2.508259 1.401755 27 C 7.223783 5.989062 4.406317 3.777514 2.421757 28 C 7.419235 6.334518 5.220159 4.265554 2.794515 29 C 6.476104 5.552598 4.974128 3.757550 2.422311 30 C 5.109533 4.168270 3.798978 2.478794 1.402549 31 C 8.799525 7.748789 6.624678 5.695426 4.224411 32 H 6.611474 7.815834 9.848793 10.014921 11.361002 33 H 4.654333 5.272039 6.597477 7.208646 8.652891 34 H 3.878788 4.603139 6.249858 6.590044 7.960239 35 H 6.019941 7.085483 9.179677 8.917386 9.955664 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240927 2.944404 38 H 6.207366 4.846073 2.715239 2.748224 2.168120 39 H 8.158201 6.877189 5.059281 4.653594 3.405199 40 H 6.958002 6.194952 5.919795 4.625527 3.406408 41 H 4.481350 3.781378 4.074394 2.669587 2.150292 42 H 2.694860 3.885129 6.084219 5.896030 7.091712 43 H 2.764671 3.472123 5.189041 5.367203 6.681818 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418788 2.791951 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493396 13.745699 13.970248 12.973707 11.643844 33 H 9.498651 10.850589 11.413429 10.727879 9.359917 34 H 8.962723 10.244830 10.626507 9.803559 8.458162 35 H 11.200816 12.229429 12.146155 11.013155 9.865949 36 H 6.255098 7.328275 7.317859 6.226123 4.926096 37 H 2.887131 4.220890 5.270256 5.310326 4.321305 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293312 9.444742 9.557067 8.540288 7.252817 43 H 7.687948 8.939155 9.300268 8.493914 7.168936 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831819 4.165772 0.000000 34 H 12.013310 5.238456 3.875789 0.000000 35 H 13.354647 6.164880 7.358868 4.263599 0.000000 36 H 8.635674 6.801068 5.435323 4.512440 5.832501 37 H 6.602039 10.685243 7.203740 6.999235 10.108705 38 H 4.578058 12.489764 9.224887 8.874729 11.476830 39 H 2.673830 14.627315 11.564017 11.055340 13.195000 40 H 2.675628 13.320202 11.360373 10.322330 11.135895 41 H 4.595037 10.901765 8.938419 7.911334 9.007753 42 H 10.880833 4.589658 3.830965 4.538071 6.141137 43 H 10.675095 5.132820 2.758117 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610486 2.214448 0.000000 39 H 8.328983 4.661679 2.450519 0.000000 40 H 6.550284 6.335739 4.961976 4.307476 0.000000 41 H 4.118238 4.806563 4.304342 4.960324 2.477911 42 H 2.674515 7.057380 8.464807 10.376235 8.880168 43 H 3.312646 6.016615 7.648396 9.759176 9.028154 41 42 43 41 H 0.000000 42 H 6.517087 0.000000 43 H 6.661533 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5989338061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2526 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3202 994. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000033 -0.000000085 2 9 -0.000001375 0.000000836 0.000000605 3 9 0.000000146 -0.000000100 -0.000000078 4 8 -0.000000871 -0.000000064 -0.000000195 5 1 -0.000000936 0.000000173 0.000000027 6 7 -0.000001658 -0.000000538 -0.000000822 7 7 -0.000000933 -0.000000543 -0.000000634 8 7 -0.000000939 -0.000000491 -0.000000639 9 7 0.000000485 0.000000010 0.000000063 10 7 0.000002596 0.000000216 0.000000606 11 6 -0.000001371 -0.000000565 -0.000000749 12 6 -0.000001377 -0.000000521 -0.000000721 13 6 -0.000000509 -0.000000484 -0.000000563 14 6 -0.000000502 -0.000000105 -0.000000188 15 6 -0.000000556 0.000000130 0.000000058 16 6 -0.000000944 0.000000388 0.000000235 17 6 -0.000000990 0.000000618 0.000000445 18 6 -0.000000649 0.000000610 0.000000500 19 6 -0.000000277 0.000000384 0.000000308 20 6 -0.000000241 0.000000125 0.000000098 21 6 -0.000000046 -0.000000079 -0.000000080 22 6 0.000000049 -0.000000037 -0.000000019 23 6 0.000000076 -0.000000003 0.000000008 24 6 0.000000503 0.000000019 0.000000093 25 6 0.000000947 0.000000070 0.000000210 26 6 0.000000978 0.000000062 0.000000233 27 6 0.000001401 0.000000127 0.000000325 28 6 0.000001800 0.000000138 0.000000430 29 6 0.000001773 0.000000128 0.000000418 30 6 0.000001350 0.000000109 0.000000300 31 6 0.000002248 0.000000174 0.000000497 32 1 -0.000001491 -0.000000561 -0.000000772 33 1 -0.000001463 -0.000000542 -0.000000738 34 1 -0.000001228 0.000000396 0.000000195 35 1 -0.000000682 0.000000815 0.000000695 36 1 0.000000256 -0.000000086 -0.000000044 37 1 -0.000000001 0.000000019 0.000000021 38 1 0.000000682 0.000000039 0.000000142 39 1 0.000001432 0.000000113 0.000000322 40 1 0.000002081 0.000000164 0.000000476 41 1 0.000001321 0.000000093 0.000000293 42 1 -0.000000221 -0.000000551 -0.000000567 43 1 -0.000000502 -0.000000650 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000730 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 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -6.37D-12 DEPred=-7.63D-12 R= 8.34D-01 Trust test= 8.34D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.34465644D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18105 -0.00000 0.00000 0.00000 0.00000 3.18105 R3 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66100 0.00000 0.00000 -0.00000 -0.00000 2.66100 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49632 0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54533 0.00000 0.00000 0.00000 0.00000 2.54533 R12 2.72474 -0.00000 0.00000 -0.00000 -0.00000 2.72474 R13 2.53744 -0.00000 0.00000 -0.00000 -0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 0.00000 0.00000 -0.00000 -0.00000 2.06473 R21 2.95551 -0.00000 0.00000 0.00000 0.00000 2.95551 R22 2.79489 -0.00000 0.00000 -0.00000 -0.00000 2.79489 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63869 -0.00000 0.00000 0.00000 0.00000 2.63869 R28 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R29 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R30 2.58838 0.00000 0.00000 0.00000 0.00000 2.58838 R31 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 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 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 0.00000 0.00000 -0.00000 -0.00000 2.61746 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 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A7 2.25399 0.00000 0.00000 0.00000 0.00000 2.25399 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21613 -0.00000 0.00000 -0.00000 -0.00000 2.21613 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95783 0.00000 0.00000 -0.00000 -0.00000 1.95783 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A19 1.88464 -0.00000 0.00000 -0.00000 -0.00000 1.88464 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 A22 1.95569 -0.00000 0.00000 0.00000 0.00000 1.95569 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A26 1.85157 0.00000 0.00000 -0.00000 -0.00000 1.85157 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13001 0.00000 0.00000 -0.00000 -0.00000 2.13001 A29 2.05938 -0.00000 0.00000 0.00000 0.00000 2.05938 A30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A31 2.13709 -0.00000 0.00000 0.00000 0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12867 0.00000 0.00000 0.00000 0.00000 2.12867 A36 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A37 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A38 2.14243 -0.00000 0.00000 -0.00000 -0.00000 2.14243 A39 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A41 2.08579 -0.00000 0.00000 -0.00000 -0.00000 2.08579 A42 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A43 2.23000 0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 0.00000 0.00000 -0.00000 -0.00000 1.96693 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95056 -0.00000 0.00000 -0.00000 -0.00000 1.95056 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23426 -0.00000 0.00000 0.00000 0.00000 2.23426 A52 1.99531 -0.00000 0.00000 -0.00000 -0.00000 1.99531 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A62 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A67 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A71 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D2 3.08069 0.00000 0.00000 0.00000 0.00000 3.08069 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D4 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13666 D5 -2.88438 -0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 0.00000 0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 -0.00000 -0.00000 1.29795 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11433 0.00000 0.00000 0.00000 0.00000 -3.11433 D14 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78163 -0.00000 0.00000 0.00000 0.00000 1.78163 D21 -0.33476 0.00000 0.00000 0.00000 0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 0.00000 0.00000 -2.41188 D23 -1.32229 -0.00000 0.00000 0.00000 0.00000 -1.32229 D24 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 D25 0.76739 0.00000 0.00000 0.00000 0.00000 0.76739 D26 0.01006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08333 -0.00000 0.00000 -0.00000 -0.00000 0.08333 D65 0.08252 0.00000 0.00000 -0.00000 -0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 0.00000 0.00000 0.00000 0.00000 3.06425 D70 -0.03878 0.00000 0.00000 0.00000 0.00000 -0.03878 D71 0.07765 -0.00000 0.00000 0.00000 0.00000 0.07766 D72 -3.12266 -0.00000 0.00000 0.00000 0.00000 -3.12266 D73 -3.06792 -0.00000 0.00000 0.00000 0.00000 -3.06792 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D76 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D77 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D78 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D79 -3.08473 -0.00000 0.00000 -0.00003 -0.00003 -3.08475 D80 0.05718 -0.00000 0.00000 -0.00003 -0.00003 0.05715 D81 0.06738 -0.00000 0.00000 -0.00003 -0.00003 0.06735 D82 -3.07390 -0.00000 0.00000 -0.00003 -0.00003 -3.07393 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 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 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 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 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.314823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429109 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022048 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215217 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978141 10.008982 10.353515 9.760288 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637183 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648669 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601368 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5990517411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-48419.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3250 1121. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732887 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000000042 -0.000000093 2 9 -0.000001367 0.000000838 0.000000604 3 9 0.000000114 -0.000000142 -0.000000115 4 8 -0.000000864 -0.000000093 -0.000000216 5 1 -0.000000935 0.000000183 0.000000023 6 7 -0.000001634 -0.000000589 -0.000000768 7 7 -0.000000948 -0.000000502 -0.000000688 8 7 -0.000000884 -0.000000568 -0.000000668 9 7 0.000000492 -0.000000008 0.000000055 10 7 0.000002593 0.000000219 0.000000613 11 6 -0.000001380 -0.000000494 -0.000000728 12 6 -0.000001421 -0.000000547 -0.000000731 13 6 -0.000000558 -0.000000472 -0.000000514 14 6 -0.000000497 -0.000000071 -0.000000183 15 6 -0.000000527 0.000000124 0.000000101 16 6 -0.000000952 0.000000402 0.000000214 17 6 -0.000001007 0.000000605 0.000000429 18 6 -0.000000629 0.000000610 0.000000503 19 6 -0.000000251 0.000000343 0.000000350 20 6 -0.000000226 0.000000201 0.000000106 21 6 -0.000000043 -0.000000097 -0.000000119 22 6 0.000000051 -0.000000003 -0.000000003 23 6 0.000000077 0.000000018 0.000000012 24 6 0.000000481 0.000000015 0.000000157 25 6 0.000000951 0.000000071 0.000000198 26 6 0.000000997 0.000000070 0.000000193 27 6 0.000001413 0.000000121 0.000000331 28 6 0.000001807 0.000000143 0.000000392 29 6 0.000001759 0.000000141 0.000000413 30 6 0.000001342 0.000000073 0.000000296 31 6 0.000002239 0.000000185 0.000000533 32 1 -0.000001486 -0.000000562 -0.000000785 33 1 -0.000001463 -0.000000519 -0.000000742 34 1 -0.000001235 0.000000384 0.000000201 35 1 -0.000000700 0.000000815 0.000000688 36 1 0.000000255 -0.000000079 -0.000000041 37 1 -0.000000001 0.000000013 0.000000022 38 1 0.000000689 0.000000042 0.000000145 39 1 0.000001438 0.000000109 0.000000334 40 1 0.000002072 0.000000158 0.000000476 41 1 0.000001312 0.000000097 0.000000288 42 1 -0.000000207 -0.000000542 -0.000000574 43 1 -0.000000502 -0.000000649 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000730 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 0.000000013 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -3.59D-11 DEPred=-1.31D-12 R= 2.73D+01 Trust test= 2.73D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00345 0.00496 0.00660 0.00787 Eigenvalues --- 0.01160 0.01502 0.01545 0.01697 0.01802 Eigenvalues --- 0.01819 0.01852 0.02004 0.02044 0.02066 Eigenvalues --- 0.02084 0.02127 0.02134 0.02173 0.02177 Eigenvalues --- 0.02189 0.02196 0.02202 0.02228 0.02309 Eigenvalues --- 0.02399 0.02429 0.02460 0.02497 0.02509 Eigenvalues --- 0.02603 0.04069 0.04662 0.04896 0.05398 Eigenvalues --- 0.05547 0.06106 0.06376 0.06804 0.07266 Eigenvalues --- 0.07528 0.08405 0.09384 0.11704 0.12820 Eigenvalues --- 0.15011 0.15684 0.15841 0.15927 0.15973 Eigenvalues --- 0.16002 0.16006 0.16019 0.16053 0.16123 Eigenvalues --- 0.16213 0.16487 0.18819 0.21111 0.22044 Eigenvalues --- 0.22748 0.22962 0.23068 0.23667 0.23819 Eigenvalues --- 0.23992 0.24245 0.24341 0.24791 0.25020 Eigenvalues --- 0.25163 0.25377 0.25694 0.25904 0.26315 Eigenvalues --- 0.27577 0.28407 0.31657 0.32690 0.34354 Eigenvalues --- 0.34517 0.34565 0.35008 0.35242 0.35329 Eigenvalues --- 0.35361 0.35414 0.35456 0.35594 0.35845 Eigenvalues --- 0.35871 0.35999 0.36322 0.36432 0.39377 Eigenvalues --- 0.40363 0.40991 0.41195 0.41912 0.42409 Eigenvalues --- 0.43251 0.43747 0.44944 0.45609 0.45701 Eigenvalues --- 0.46504 0.46598 0.46906 0.47286 0.48708 Eigenvalues --- 0.49511 0.50659 0.51463 0.52050 0.52092 Eigenvalues --- 0.53864 0.53945 0.54340 0.56321 0.57084 Eigenvalues --- 0.59811 0.65723 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.96005035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.97919251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00000 0.00000 0.00000 3.34954 R2 3.18105 0.00000 0.00000 -0.00000 -0.00000 3.18105 R3 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R4 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 0.00000 0.00000 0.00000 0.00000 2.66100 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49632 -0.00000 0.00000 0.00000 0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54533 -0.00000 0.00000 -0.00000 -0.00000 2.54533 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72474 R13 2.53744 -0.00000 0.00000 0.00000 0.00000 2.53744 R14 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95551 -0.00000 0.00000 -0.00000 -0.00000 2.95551 R22 2.79489 -0.00000 0.00000 0.00000 0.00000 2.79489 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 0.00000 -0.00000 -0.00000 2.63869 R28 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R29 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R30 2.58838 -0.00000 0.00000 -0.00000 -0.00000 2.58838 R31 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R34 2.04420 0.00000 0.00000 -0.00000 -0.00000 2.04420 R35 2.78028 -0.00000 0.00000 -0.00000 -0.00000 2.78028 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 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 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 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 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A7 2.25399 -0.00000 0.00000 -0.00000 -0.00000 2.25399 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21613 0.00000 0.00000 0.00000 0.00000 2.21613 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95783 -0.00000 0.00000 0.00000 0.00000 1.95783 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A19 1.88464 -0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83582 -0.00000 0.00000 -0.00000 -0.00000 1.83582 A22 1.95569 0.00000 0.00000 -0.00000 -0.00000 1.95569 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A26 1.85157 -0.00000 0.00000 0.00000 0.00000 1.85157 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13001 -0.00000 0.00000 0.00000 0.00000 2.13001 A29 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 A30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A31 2.13709 -0.00000 0.00000 -0.00000 -0.00000 2.13709 A32 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A33 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12867 -0.00000 0.00000 -0.00000 -0.00000 2.12867 A36 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A37 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A38 2.14243 0.00000 0.00000 0.00000 0.00000 2.14243 A39 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A40 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A41 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A42 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A43 2.23000 0.00000 0.00000 -0.00000 -0.00000 2.23000 A44 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 A45 2.01172 -0.00000 0.00000 -0.00000 -0.00000 2.01172 A46 1.96693 -0.00000 0.00000 0.00000 0.00000 1.96693 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A49 1.95056 0.00000 0.00000 0.00000 0.00000 1.95056 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23426 0.00000 0.00000 -0.00000 -0.00000 2.23426 A52 1.99531 -0.00000 0.00000 0.00000 0.00000 1.99531 A53 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A62 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A63 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A64 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A67 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A71 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A72 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09748 A73 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D2 3.08069 -0.00000 0.00000 -0.00000 -0.00000 3.08069 D3 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D5 -2.88438 0.00000 0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78193 0.00000 0.00000 -0.00000 -0.00000 -0.78193 D7 1.29795 -0.00000 0.00000 0.00000 0.00000 1.29795 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78163 0.00000 0.00000 -0.00000 -0.00000 1.78163 D21 -0.33476 -0.00000 0.00000 -0.00000 -0.00000 -0.33476 D22 -2.41188 -0.00000 0.00000 -0.00000 -0.00000 -2.41188 D23 -1.32229 0.00000 0.00000 -0.00000 -0.00000 -1.32229 D24 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 D25 0.76739 0.00000 0.00000 -0.00000 -0.00000 0.76739 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14111 -0.00000 0.00000 -0.00000 -0.00000 1.14111 D31 -0.97568 -0.00000 0.00000 -0.00000 -0.00000 -0.97569 D32 -3.02491 -0.00000 0.00000 -0.00000 -0.00000 -3.02491 D33 -3.05047 -0.00000 0.00000 -0.00000 -0.00000 -3.05047 D34 1.11592 -0.00000 0.00000 -0.00000 -0.00000 1.11592 D35 -0.93330 0.00000 0.00000 -0.00000 -0.00000 -0.93331 D36 -0.96189 -0.00000 0.00000 -0.00000 -0.00000 -0.96190 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15528 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.04215 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00237 -0.00000 0.00000 -0.00000 -0.00000 2.00236 D42 -1.08527 -0.00000 0.00000 -0.00000 -0.00000 -1.08527 D43 -2.18295 -0.00000 0.00000 -0.00000 -0.00000 -2.18295 D44 1.01260 -0.00000 0.00000 -0.00000 -0.00000 1.01260 D45 0.11154 0.00000 0.00000 0.00000 0.00000 0.11154 D46 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D47 -1.93252 0.00000 0.00000 0.00000 0.00000 -1.93251 D48 1.21312 0.00000 0.00000 0.00000 0.00000 1.21313 D49 2.25161 0.00000 0.00000 0.00000 0.00000 2.25161 D50 -0.88594 0.00000 0.00000 0.00000 0.00000 -0.88594 D51 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D52 -0.02724 0.00000 0.00000 0.00000 0.00000 -0.02724 D53 -0.02159 0.00000 0.00000 -0.00000 -0.00000 -0.02159 D54 3.06256 0.00000 0.00000 0.00000 0.00000 3.06256 D55 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D56 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D57 -3.03560 0.00000 0.00000 0.00000 0.00000 -3.03560 D58 0.06824 0.00000 0.00000 0.00000 0.00000 0.06824 D59 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D60 -0.05237 -0.00000 0.00000 -0.00000 -0.00000 -0.05237 D61 0.05272 -0.00000 0.00000 -0.00000 -0.00000 0.05272 D62 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08333 0.00000 0.00000 0.00000 0.00000 0.08333 D65 0.08252 0.00000 0.00000 0.00000 0.00000 0.08252 D66 -3.00769 0.00000 0.00000 0.00000 0.00000 -3.00769 D67 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D68 3.05138 -0.00000 0.00000 -0.00000 -0.00000 3.05138 D69 3.06425 -0.00000 0.00000 -0.00000 -0.00000 3.06425 D70 -0.03878 -0.00000 0.00000 -0.00000 -0.00000 -0.03878 D71 0.07766 0.00000 0.00000 -0.00000 -0.00000 0.07765 D72 -3.12266 0.00000 0.00000 -0.00000 -0.00000 -3.12266 D73 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06793 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D76 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D77 -3.13066 -0.00000 0.00000 0.00001 0.00001 -3.13065 D78 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D79 -3.08475 0.00000 0.00000 0.00005 0.00005 -3.08471 D80 0.05715 0.00000 0.00000 0.00005 0.00005 0.05720 D81 0.06735 0.00000 0.00000 0.00005 0.00005 0.06740 D82 -3.07393 0.00000 0.00000 0.00005 0.00005 -3.07388 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13432 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 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 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=-3.837020D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6833 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3487 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3748 -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) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3374 -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) 1.5504 -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) 1.564 -DE/DX = 0.0 ! ! R22 R(14,21) 1.479 -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) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4063 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4713 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -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) 89.0382 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2813 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4245 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3107 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7528 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0746 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1439 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1802 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.191 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2667 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5408 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3202 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9751 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7046 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1756 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6409 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2947 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0941 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9816 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.637 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1847 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0529 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1185 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8006 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6958 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0874 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8962 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0407 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9936 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8186 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.446 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6558 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2411 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7336 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9641 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0417 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1369 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7521 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7729 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.261 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5071 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.197 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7697 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9669 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2631 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.697 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5173 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7115 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7588 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2261 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0138 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3229 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3228 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3518 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.609 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1881 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.203 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6039 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8687 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5269 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7102 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2574 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0323 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1559 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8868 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9573 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6558 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0013 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3429 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6711 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1521 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1768 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0164 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3874 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5104 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1005 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7172 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2626 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8012 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.3669 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.121 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6855 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2543 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8525 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2166 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4381 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0582 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5146 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3126 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7887 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3484 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7529 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0801 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1805 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1904 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7615 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9779 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9681 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5766 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4554 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5075 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9683 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3806 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9028 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3146 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7793 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9372 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4746 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1126 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.396 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1922 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4152 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3238 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.727 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1816 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0737 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0177 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3909 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3774 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.7247 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5071 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.0079 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7604 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2694 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5606 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.237 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4718 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0381 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1253 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9268 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9098 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8557 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0006 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0207 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8357 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.17 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7743 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7279 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3278 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0816 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8311 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5684 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2219 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4492 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9153 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7792 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8563 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2065 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6358 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3731 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0562 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7406 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2773 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8618 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1202 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8445 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4347 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1375 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5832 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8579 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0695 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1246 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.948 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0464 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9596 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6807 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2325 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0592 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9654 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8542 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1212 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.072 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.967 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9526 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0084 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0207 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9474 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9401 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429109 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442116 0.000000 4 O 2.793669 4.952183 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811411 5.704894 5.639818 4.204150 4.794878 7 N 6.493146 5.423034 3.637186 4.009016 4.664712 8 N 5.283238 5.490776 3.725148 2.861210 3.645721 9 N 2.604125 7.645060 4.748377 4.206355 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529119 4.883175 4.602834 5.194134 12 C 5.538203 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351663 3.204067 14 C 3.329615 4.913576 2.858330 1.408142 1.953821 15 C 4.543347 3.621294 2.365973 2.466313 2.532691 16 C 5.051149 2.348247 3.635360 2.791876 2.493177 17 C 6.337562 1.348654 4.094335 4.179102 3.824816 18 C 7.075596 2.374155 3.628671 5.068316 4.832580 19 C 6.737619 3.628934 2.370869 4.898539 4.858213 20 C 5.561541 4.071542 1.374771 3.771129 3.890454 21 C 2.809649 5.814797 2.875554 2.395535 2.693460 22 C 1.772502 6.664723 4.185789 2.866172 2.986575 23 C 1.683341 8.408548 6.604444 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772809 7.075508 6.358728 6.313708 26 C 4.677402 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022048 9.446072 8.642535 8.556399 28 C 6.763771 12.233630 9.302718 9.136623 9.067801 29 C 6.318064 11.301188 8.099754 8.410627 8.370158 30 C 5.010539 10.044414 6.896085 7.027390 7.002976 31 C 8.187783 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459486 5.620214 6.150620 33 H 4.971048 6.043235 5.590876 2.744237 3.456962 34 H 4.758279 2.556755 4.535626 2.447693 1.986687 35 H 8.069285 2.589365 4.541899 6.110762 5.812239 36 H 3.758869 6.099493 2.204164 3.376443 3.655250 37 H 2.416027 9.179658 7.672416 5.200701 5.096878 38 H 4.386847 10.877383 8.813489 7.142577 7.049887 39 H 6.740795 12.875149 10.471429 9.423186 9.320717 40 H 7.154150 11.660858 8.233940 9.044429 9.016616 41 H 4.968123 9.379297 5.957593 6.602645 6.610197 42 H 4.912579 6.233856 2.330849 3.303515 4.067923 43 H 3.882250 6.730114 3.886250 2.530465 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008250 6.936250 6.025497 0.000000 10 N 15.555718 14.364400 13.522727 7.604177 0.000000 11 C 1.359379 1.320893 2.082218 8.014547 15.525204 12 C 1.320996 2.207852 1.346929 6.788260 14.302705 13 C 3.595904 2.433339 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484012 3.781470 11.377373 15 C 4.510341 3.316504 2.958772 4.654576 12.075053 16 C 4.499628 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917931 4.712109 5.055643 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221898 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608962 3.770538 2.379186 9.932262 22 C 6.738636 5.839263 4.842328 1.342754 8.902517 23 C 8.441847 7.958110 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988513 1.337405 6.858203 25 C 10.282709 9.326124 8.353183 2.437233 5.387201 26 C 11.269264 10.485814 9.432611 3.716301 4.831590 27 C 12.589952 11.710414 10.701870 4.858516 3.508415 28 C 13.006014 11.901085 11.008373 5.060241 2.592687 29 C 12.168567 10.899015 10.105384 4.217043 3.509945 30 C 10.799777 9.576693 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458490 1.162790 32 H 2.152121 2.100027 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133893 6.573031 13.987000 34 H 4.316016 4.223675 3.700137 5.788180 13.147771 35 H 6.750832 5.610066 6.065014 7.792649 14.367187 36 H 6.286651 4.767132 4.184324 2.555288 9.730583 37 H 9.153805 8.852150 7.634800 3.342289 7.711083 38 H 11.109335 10.540530 9.402671 4.075721 5.629974 39 H 13.381494 12.611310 11.555000 5.821337 3.491205 40 H 12.672837 11.249682 10.561459 4.855650 3.492996 41 H 10.215217 8.837835 8.121253 2.471383 5.649684 42 H 4.206828 2.499406 2.052540 4.768935 11.975274 43 H 3.976755 3.231227 2.076993 4.543465 11.802765 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329776 3.270152 1.550408 0.000000 15 C 4.198980 3.791065 2.563593 1.563988 0.000000 16 C 4.365873 3.996324 3.598176 2.565738 1.398679 17 C 4.873906 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757733 5.121288 4.365739 2.801767 19 C 5.105574 5.599200 4.452157 3.868581 2.433043 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681473 4.645856 2.492373 1.478990 2.432161 22 C 6.833293 5.512343 3.559488 2.568578 3.622747 23 C 8.808037 7.152514 5.610285 4.727247 5.849970 24 C 9.018859 7.590070 5.664525 4.791295 5.769106 25 C 10.383950 9.015170 6.985201 6.162139 7.046377 26 C 11.484797 9.975316 8.100354 7.294060 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451384 28 C 13.025698 11.746396 9.601150 8.841506 9.606329 29 C 12.072770 10.950247 8.687154 7.940254 8.597435 30 C 10.729042 9.580810 7.345773 6.566464 7.266097 31 C 14.400159 13.154475 10.974212 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287717 4.952579 33 H 3.149706 1.080257 2.848676 3.379758 4.186188 34 H 4.510026 3.769641 3.836551 2.794793 2.180940 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965114 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519949 5.672734 6.812817 38 H 11.451715 9.805121 8.141261 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441068 10.381686 40 H 12.469081 11.495882 9.143131 8.436060 8.970732 41 H 10.032687 9.047159 6.716795 5.958789 6.533081 42 H 3.746847 3.333261 1.087788 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550226 4.681519 4.983465 4.277762 3.001215 22 C 4.499332 5.668191 6.089951 5.494952 4.297064 23 C 6.443083 7.635030 8.235269 7.801053 6.666194 24 C 6.553104 7.636255 8.005416 7.403242 6.311123 25 C 7.860046 8.854161 9.104437 8.441190 7.427829 26 C 8.978141 10.008982 10.353515 9.760288 8.737631 27 C 10.205342 11.173307 11.427558 10.790009 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280694 9.477070 8.637183 30 C 8.183621 9.042793 9.079136 8.294131 7.385327 31 C 11.806775 12.625471 12.648669 11.896896 11.066906 32 H 5.022106 5.272424 5.523188 5.428414 5.116989 33 H 4.326179 5.477188 6.377095 6.268833 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398334 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500310 9.179459 8.815794 7.695207 38 H 9.019548 10.118961 10.601368 10.097338 9.031137 39 H 11.084407 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632427 10.461319 9.592843 8.845140 41 H 7.522100 8.312489 8.234580 7.375512 6.506921 42 H 4.065621 5.020521 5.103039 4.185138 2.930819 43 H 4.462655 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606973 2.556706 1.471262 0.000000 26 C 6.024337 4.730846 3.021043 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421757 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109531 4.168269 3.798979 2.478794 1.402549 31 C 8.799524 7.748789 6.624679 5.695426 4.224411 32 H 6.611473 7.815834 9.848797 10.014923 11.361003 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878787 4.603137 6.249853 6.590039 7.960233 35 H 6.019940 7.085480 9.179672 8.917380 9.955656 36 H 1.085201 2.089218 4.458217 3.868045 4.927862 37 H 4.835976 3.487021 1.081745 2.240928 2.944405 38 H 6.207370 4.846075 2.715239 2.748225 2.168120 39 H 8.158203 6.877190 5.059282 4.653594 3.405199 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481346 3.781376 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896032 7.091715 43 H 2.764672 3.472126 5.189047 5.367209 6.681825 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793210 2.430348 1.402488 0.000000 30 C 2.418787 2.791951 2.409941 1.385099 0.000000 31 C 3.717274 2.450820 1.429896 2.452428 3.717026 32 H 12.493404 13.745705 13.970249 12.973701 11.643838 33 H 9.498666 10.850602 11.413436 10.727879 9.359917 34 H 8.962710 10.244817 10.626501 9.803559 8.458164 35 H 11.200796 12.229409 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926093 37 H 2.887131 4.220891 5.270259 5.310329 4.321308 38 H 1.084427 2.129153 3.385709 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877717 3.412338 2.159686 1.084519 2.147648 41 H 3.398001 3.875987 3.396085 2.145543 1.084093 42 H 8.293323 9.444753 9.557069 8.540280 7.252809 43 H 7.687967 8.939172 9.300275 8.493910 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331067 0.000000 33 H 12.831826 4.165772 0.000000 34 H 12.013303 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435323 4.512439 5.832501 37 H 6.602041 10.685246 7.203747 6.999230 10.108700 38 H 4.578058 12.489778 9.224908 8.874710 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360369 10.322335 11.135903 41 H 4.595037 10.901753 8.938412 7.911344 9.007767 42 H 10.880835 4.589658 3.830965 4.538073 6.141138 43 H 10.675102 5.132820 2.758118 4.520726 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214446 0.000000 39 H 8.328985 4.661680 2.450519 0.000000 40 H 6.550279 6.335742 4.961976 4.307476 0.000000 41 H 4.118232 4.806565 4.304342 4.960324 2.477911 42 H 2.674514 7.057381 8.464827 10.376250 8.880154 43 H 3.312647 6.016620 7.648425 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149017 0.0583593 0.0551956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04394 -24.75493 -24.75073 -19.23579 -14.46918 Alpha occ. eigenvalues -- -14.41051 -14.40027 -14.38411 -14.36868 -10.32650 Alpha occ. eigenvalues -- -10.31569 -10.29741 -10.29609 -10.29401 -10.28946 Alpha occ. eigenvalues -- -10.28262 -10.28109 -10.27578 -10.27327 -10.26923 Alpha occ. eigenvalues -- -10.26116 -10.26064 -10.25182 -10.24912 -10.24834 Alpha occ. eigenvalues -- -10.24516 -10.24057 -10.22809 -10.21918 -10.19299 Alpha occ. eigenvalues -- -8.05910 -6.00528 -6.00156 -5.99978 -1.24144 Alpha occ. eigenvalues -- -1.23078 -1.11227 -1.09493 -1.02600 -0.93914 Alpha occ. eigenvalues -- -0.93422 -0.90841 -0.88845 -0.87094 -0.86043 Alpha occ. eigenvalues -- -0.85672 -0.82662 -0.79347 -0.79230 -0.76495 Alpha occ. eigenvalues -- -0.75493 -0.73801 -0.68914 -0.67823 -0.65152 Alpha occ. eigenvalues -- -0.64893 -0.63266 -0.62389 -0.61932 -0.60957 Alpha occ. eigenvalues -- -0.59558 -0.58263 -0.56531 -0.56153 -0.54595 Alpha occ. eigenvalues -- -0.53807 -0.52950 -0.51708 -0.50853 -0.50694 Alpha occ. eigenvalues -- -0.49233 -0.48322 -0.47613 -0.47218 -0.46886 Alpha occ. eigenvalues -- -0.46765 -0.45550 -0.45433 -0.44832 -0.44438 Alpha occ. eigenvalues -- -0.43761 -0.43456 -0.42968 -0.42501 -0.42305 Alpha occ. eigenvalues -- -0.41866 -0.40023 -0.39659 -0.38487 -0.38365 Alpha occ. eigenvalues -- -0.38214 -0.37699 -0.36867 -0.35750 -0.35272 Alpha occ. eigenvalues -- -0.34660 -0.33581 -0.33390 -0.32570 -0.32103 Alpha occ. eigenvalues -- -0.30604 -0.29603 -0.28920 -0.28101 -0.26897 Alpha occ. eigenvalues -- -0.26356 -0.24167 -0.19345 Alpha virt. eigenvalues -- -0.15814 -0.07735 -0.02791 -0.01819 -0.00115 Alpha virt. eigenvalues -- 0.00404 0.00769 0.01351 0.02672 0.03230 Alpha virt. eigenvalues -- 0.05007 0.06568 0.08635 0.09766 0.10289 Alpha virt. eigenvalues -- 0.10860 0.11987 0.12838 0.13860 0.14032 Alpha virt. eigenvalues -- 0.15065 0.15411 0.15721 0.16423 0.16998 Alpha virt. eigenvalues -- 0.17358 0.17602 0.17824 0.18381 0.19029 Alpha virt. eigenvalues -- 0.20012 0.20428 0.20830 0.21951 0.22220 Alpha virt. eigenvalues -- 0.23007 0.23949 0.24780 0.25576 0.26579 Alpha virt. eigenvalues -- 0.27194 0.28608 0.29288 0.30090 0.30506 Alpha virt. eigenvalues -- 0.32190 0.32610 0.34272 0.34739 0.35368 Alpha virt. eigenvalues -- 0.36177 0.37386 0.38334 0.39867 0.40051 Alpha virt. eigenvalues -- 0.41134 0.43068 0.44436 0.45353 0.46950 Alpha virt. eigenvalues -- 0.47678 0.48399 0.48991 0.49694 0.49980 Alpha virt. eigenvalues -- 0.50503 0.51538 0.52219 0.53263 0.53647 Alpha virt. eigenvalues -- 0.53829 0.54075 0.54694 0.54877 0.55526 Alpha virt. eigenvalues -- 0.56136 0.56435 0.57353 0.57783 0.57943 Alpha virt. eigenvalues -- 0.58693 0.58995 0.59395 0.59581 0.60024 Alpha virt. eigenvalues -- 0.60502 0.61429 0.61800 0.62222 0.62506 Alpha virt. eigenvalues -- 0.63899 0.64235 0.64909 0.65383 0.65641 Alpha virt. eigenvalues -- 0.66193 0.66582 0.66794 0.67198 0.68125 Alpha virt. eigenvalues -- 0.69904 0.70423 0.70585 0.71291 0.72078 Alpha virt. eigenvalues -- 0.72317 0.72923 0.73831 0.74590 0.75666 Alpha virt. eigenvalues -- 0.76025 0.77092 0.77434 0.77617 0.78423 Alpha virt. eigenvalues -- 0.78886 0.79190 0.79642 0.80155 0.80494 Alpha virt. eigenvalues -- 0.81884 0.82356 0.83117 0.83379 0.83557 Alpha virt. eigenvalues -- 0.84002 0.84693 0.85838 0.86184 0.86544 Alpha virt. eigenvalues -- 0.86902 0.87675 0.88008 0.88525 0.88961 Alpha virt. eigenvalues -- 0.89952 0.90179 0.90553 0.91623 0.92411 Alpha virt. eigenvalues -- 0.92813 0.93915 0.94470 0.94972 0.96503 Alpha virt. eigenvalues -- 0.97298 0.98052 0.98900 0.99483 1.00727 Alpha virt. eigenvalues -- 1.01628 1.02638 1.04114 1.05490 1.06288 Alpha virt. eigenvalues -- 1.07786 1.09754 1.11139 1.11462 1.12760 Alpha virt. eigenvalues -- 1.13112 1.15070 1.16104 1.16511 1.18121 Alpha virt. eigenvalues -- 1.19304 1.20094 1.21547 1.22559 1.22634 Alpha virt. eigenvalues -- 1.23889 1.23949 1.24989 1.25526 1.27578 Alpha virt. eigenvalues -- 1.27799 1.29535 1.30048 1.30543 1.31095 Alpha virt. eigenvalues -- 1.31468 1.32888 1.34348 1.35110 1.35484 Alpha virt. eigenvalues -- 1.36394 1.36493 1.37114 1.37474 1.38119 Alpha virt. eigenvalues -- 1.39084 1.39889 1.40980 1.41804 1.42296 Alpha virt. eigenvalues -- 1.43667 1.44352 1.45500 1.46209 1.46939 Alpha virt. eigenvalues -- 1.47456 1.48647 1.49406 1.49821 1.50221 Alpha virt. eigenvalues -- 1.51400 1.51524 1.53100 1.53779 1.54860 Alpha virt. eigenvalues -- 1.57426 1.58283 1.61448 1.62669 1.64087 Alpha virt. eigenvalues -- 1.65987 1.66760 1.68503 1.70196 1.71648 Alpha virt. eigenvalues -- 1.72750 1.74367 1.75437 1.76152 1.76832 Alpha virt. eigenvalues -- 1.77665 1.78179 1.78977 1.79795 1.80644 Alpha virt. eigenvalues -- 1.81349 1.81789 1.82809 1.83175 1.84334 Alpha virt. eigenvalues -- 1.85123 1.86857 1.87611 1.88144 1.88608 Alpha virt. eigenvalues -- 1.89261 1.91076 1.91303 1.91761 1.92042 Alpha virt. eigenvalues -- 1.92838 1.92877 1.94627 1.94991 1.95783 Alpha virt. eigenvalues -- 1.95904 1.96531 1.96901 1.98003 1.99298 Alpha virt. eigenvalues -- 2.00121 2.00924 2.02377 2.02635 2.03205 Alpha virt. eigenvalues -- 2.04693 2.05183 2.05805 2.06467 2.06992 Alpha virt. eigenvalues -- 2.08314 2.09456 2.09950 2.10615 2.11418 Alpha virt. eigenvalues -- 2.12423 2.12782 2.14412 2.15593 2.16807 Alpha virt. eigenvalues -- 2.18613 2.19933 2.21917 2.22710 2.24303 Alpha virt. eigenvalues -- 2.24546 2.25491 2.26495 2.27546 2.28000 Alpha virt. eigenvalues -- 2.28004 2.29357 2.30266 2.30456 2.31258 Alpha virt. eigenvalues -- 2.31866 2.32607 2.34110 2.35168 2.36770 Alpha virt. eigenvalues -- 2.37345 2.38613 2.39214 2.39506 2.40245 Alpha virt. eigenvalues -- 2.42206 2.42863 2.43400 2.43968 2.44887 Alpha virt. eigenvalues -- 2.47010 2.47299 2.48107 2.49050 2.49380 Alpha virt. eigenvalues -- 2.49658 2.50937 2.51599 2.52510 2.52761 Alpha virt. eigenvalues -- 2.54620 2.55409 2.57062 2.58337 2.59365 Alpha virt. eigenvalues -- 2.59621 2.60236 2.61458 2.62277 2.63032 Alpha virt. eigenvalues -- 2.63526 2.64109 2.64307 2.65854 2.66428 Alpha virt. eigenvalues -- 2.66962 2.67992 2.69617 2.69964 2.70868 Alpha virt. eigenvalues -- 2.71958 2.74436 2.76197 2.77034 2.77698 Alpha virt. eigenvalues -- 2.80548 2.81484 2.82432 2.82976 2.83152 Alpha virt. eigenvalues -- 2.84844 2.87287 2.88860 2.90736 2.93866 Alpha virt. eigenvalues -- 2.95211 2.96372 2.97597 2.98479 3.04322 Alpha virt. eigenvalues -- 3.04985 3.06781 3.07125 3.09228 3.12471 Alpha virt. eigenvalues -- 3.14523 3.16606 3.18182 3.19254 3.21083 Alpha virt. eigenvalues -- 3.25539 3.26502 3.30666 3.33131 3.36177 Alpha virt. eigenvalues -- 3.39001 3.41467 3.41971 3.44676 3.44868 Alpha virt. eigenvalues -- 3.48599 3.51426 3.51977 3.57219 3.67735 Alpha virt. eigenvalues -- 3.79411 3.83773 3.94958 4.03740 4.04608 Alpha virt. eigenvalues -- 4.05986 4.08956 4.11963 4.13244 4.15296 Alpha virt. eigenvalues -- 4.15591 4.17656 4.18904 4.22877 4.23333 Alpha virt. eigenvalues -- 4.29093 4.32439 4.34575 4.38569 4.42096 Alpha virt. eigenvalues -- 4.42857 4.43460 4.47418 4.53861 4.62847 Alpha virt. eigenvalues -- 4.65027 4.71408 4.78798 4.90826 5.20549 Alpha virt. eigenvalues -- 5.48314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184485 -0.000000 -0.000003 0.023030 -0.000978 0.000000 2 F -0.000000 9.112535 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155798 0.000010 0.000001 0.000000 4 O 0.023030 0.000000 0.000010 8.204160 0.289934 -0.000059 5 H -0.000978 0.000000 0.000001 0.289934 0.372173 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.777122 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068753 8 N -0.000029 -0.000000 -0.000364 -0.002490 -0.000185 -0.075532 9 N -0.074357 -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 0.449011 12 C 0.000002 -0.000000 -0.000009 0.004126 -0.000326 0.503691 13 C -0.000050 0.000000 -0.003583 -0.067621 0.008133 0.005678 14 C -0.002056 -0.000020 -0.002001 0.199067 -0.024656 -0.000043 15 C 0.000879 0.004394 -0.062896 -0.035734 -0.006016 -0.000087 16 C -0.000036 -0.042143 0.002024 -0.003670 0.004659 -0.000194 17 C -0.000009 0.272210 0.000157 0.000881 0.000014 -0.000009 18 C 0.000001 -0.042780 0.001845 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004070 -0.038992 -0.000078 0.000006 0.000001 20 C -0.000067 0.000027 0.237366 0.002489 0.000375 0.000009 21 C -0.073186 0.000000 -0.003004 -0.056183 -0.003691 -0.000000 22 C 0.265286 0.000000 0.000860 -0.007684 0.001167 0.000000 23 C 0.317134 0.000000 0.000000 0.000628 -0.000142 0.000000 24 C -0.070181 0.000000 -0.000000 0.000025 -0.000002 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-0.006453 -0.010057 -0.000166 -0.000157 -0.011202 0.000000 25 C -0.004535 -0.034647 0.002574 0.002744 -0.038665 0.000000 26 C 0.002207 0.374352 -0.026778 0.000451 0.004211 0.000000 27 C 0.000075 -0.029093 0.380347 0.003741 0.000431 -0.000000 28 C 0.000001 0.003279 -0.038269 -0.039106 0.003416 0.000000 29 C 0.000001 0.000497 0.003649 0.380907 -0.032015 -0.000000 30 C -0.000154 0.004085 0.000529 -0.027050 0.378176 -0.000000 31 C 0.000000 -0.000195 -0.005185 -0.005320 -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 0.000366 37 H 0.429218 0.002428 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002428 0.519896 -0.004049 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004049 0.505608 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507194 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508156 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486118 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017091 43 1 S 0.001013 2 F -0.000000 3 F 0.000154 4 O -0.001373 5 H -0.000272 6 N 0.000118 7 N 0.002469 8 N -0.036027 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001047 13 C 0.387130 14 C -0.039398 15 C 0.005647 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002740 22 C 0.001093 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 0.001034 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 -0.017091 43 H 0.498962 Mulliken charges: 1 1 S 0.449973 2 F -0.307666 3 F -0.320309 4 O -0.566711 5 H 0.359121 6 N -0.520453 7 N -0.289402 8 N -0.297313 9 N -0.495545 10 N -0.532724 11 C 0.186987 12 C 0.283833 13 C -0.073148 14 C 0.147767 15 C -0.005037 16 C -0.240698 17 C 0.348187 18 C -0.242822 19 C -0.209428 20 C 0.286983 21 C -0.062768 22 C 0.048388 23 C -0.343361 24 C 0.292058 25 C 0.054973 26 C -0.151187 27 C -0.114154 28 C 0.045723 29 C -0.108094 30 C -0.133898 31 C 0.288552 32 H 0.166809 33 H 0.192755 34 H 0.159018 35 H 0.143722 36 H 0.218268 37 H 0.236908 38 H 0.169391 39 H 0.181324 40 H 0.180193 41 H 0.176341 42 H 0.197022 43 H 0.200422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449973 2 F -0.307666 3 F -0.320309 4 O -0.207589 6 N -0.520453 7 N -0.289402 8 N -0.297313 9 N -0.495545 10 N -0.532724 11 C 0.353796 12 C 0.476588 13 C 0.324296 14 C 0.147767 15 C -0.005037 16 C -0.081680 17 C 0.348187 18 C -0.099100 19 C -0.209428 20 C 0.286983 21 C 0.155499 22 C 0.048388 23 C -0.106454 24 C 0.292058 25 C 0.054973 26 C 0.018205 27 C 0.067170 28 C 0.045723 29 C 0.072099 30 C 0.042443 31 C 0.288552 Electronic spatial extent (au): = 101909.2208 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6068 Y= -10.8590 Z= 8.4196 Tot= 13.7541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3428 YY= -339.7308 ZZ= -156.7269 XY= -8.7563 XZ= 43.3518 YZ= -28.2159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9240 YY= -113.4640 ZZ= 69.5400 XY= -8.7563 XZ= 43.3518 YZ= -28.2159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.3444 YYY= -5953.1231 ZZZ= -4906.7456 XYY= -551.9154 XXY= -1396.7943 XXZ= -1139.0598 XZZ= 117.1596 YZZ= -2165.5410 YYZ= -2022.8883 XYZ= 221.7490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.2219 YYYY= -84467.4265 ZZZZ= -107882.8195 XXXY= -8337.8903 XXXZ= -5401.0828 YYYX= -10577.9217 YYYZ= -38147.1208 ZZZX= -495.2611 ZZZY= -50153.0147 XXYY= -12415.9751 XXZZ= -12295.7211 YYZZ= -34760.0661 XXYZ= -8942.7367 YYXZ= -833.1740 ZZXY= 321.9053 N-N= 2.801599051741D+03 E-N=-9.707813789383D+03 KE= 1.741004999398D+03 NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Feb 25 20:13:39 2023. Job cpu time: 1 days 6 hours 39 minutes 3.7 seconds. Elapsed time: 0 days 7 hours 40 minutes 20.5 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1